flow_filelinking.yaml0000644000000000000000000001344515112225720013766 0ustar rootroot- parameter: input_spectra target: input_spectra/FR3_Pos.mzML - parameter: input_spectra target: input_spectra/White_Pos.mzML - parameter: input_libraries target: input_libraries/MMV_POSITIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY.mgf - parameter: input_libraries target: input_libraries/BMDMS-NP.mgf - parameter: input_libraries target: input_libraries/MSNLIB-POSITIVE.mgf - parameter: input_libraries target: input_libraries/LEAFBOT.mgf - parameter: input_libraries target: input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf - parameter: input_libraries target: input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf - parameter: input_libraries target: input_libraries/RESPECT.mgf - parameter: input_libraries target: input_libraries/GNPS-REFRAME-DRUG-CCS-LIBRARY.mgf - parameter: input_libraries target: input_libraries/WFSR-LIBRARY.mgf - parameter: input_libraries target: input_libraries/MIADB.mgf - parameter: input_libraries target: input_libraries/NEO-MSMS.mgf - parameter: input_libraries target: input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf - parameter: input_libraries target: input_libraries/CASMI.mgf - parameter: input_libraries target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf - parameter: input_libraries target: input_libraries/MSNLIB-NEGATIVE.mgf - parameter: input_libraries target: input_libraries/PSU-MSMLS.mgf - parameter: input_libraries target: input_libraries/IQAMDB.mgf - parameter: input_libraries target: input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf - parameter: input_libraries target: input_libraries/XANTHONES-DB.mgf - parameter: input_libraries target: input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf - parameter: input_libraries target: input_libraries/HMDB.mgf - parameter: input_libraries target: input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf - parameter: input_libraries target: input_libraries/MMV_NEGATIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf - parameter: input_libraries target: input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf - parameter: input_libraries target: input_libraries/MASSBANK.mgf - parameter: input_libraries target: input_libraries/BILELIB19.mgf - parameter: input_libraries target: input_libraries/AASDB.mgf - parameter: input_libraries target: input_libraries/GNPS-IOBA-NHC.mgf - parameter: input_libraries target: input_libraries/GNPS-MSMLS.mgf - parameter: input_libraries target: input_libraries/MCE-DRUG.mgf - parameter: input_libraries target: input_libraries/GNPS-ALKYLAMINES-LIBRARY.mgf - parameter: input_libraries target: input_libraries/GNPS-EMBL-MCF.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf - parameter: input_libraries target: input_libraries/PYRROLIZIDINE-ALKALOID-SPECTRAL-LIBRARY.mgf - parameter: input_libraries target: input_libraries/GNPS-LIBRARY.mgf - parameter: input_libraries target: input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf - parameter: input_libraries target: input_libraries/CMMC-FOOD-BIOMARKERS.mgf - parameter: input_libraries target: input_libraries/MONA.mgf - parameter: input_libraries target: input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf - parameter: input_libraries target: input_libraries/ECRFS_DB.mgf - parameter: input_libraries target: input_libraries/WINE-DB-ORBITRAP.mgf - parameter: input_libraries target: input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf - parameter: input_libraries target: input_libraries/PNNL-LIPIDS-POSITIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf - parameter: input_libraries target: input_libraries/UM-NPDC.mgf - parameter: input_libraries target: input_libraries/LDB_POSITIVE.mgf - parameter: input_libraries target: input_libraries/MASSBANKEU.mgf - parameter: input_libraries target: input_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf - parameter: input_libraries target: input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf - parameter: input_libraries target: input_libraries/GNPS-COLLECTIONS-MISC.mgf - parameter: input_libraries target: input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf - parameter: input_libraries target: input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf - parameter: input_libraries target: input_libraries/GNPS-NIST14-MATCHES.mgf - parameter: input_libraries target: input_libraries/PNNL-LIPIDS-NEGATIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-FAULKNERLEGACY.mgf - parameter: input_libraries target: input_libraries/PHENOLICSDB.mgf - parameter: input_libraries target: input_libraries/WINE-DB-QTOF.mgf - parameter: input_libraries target: input_libraries/3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf - parameter: input_libraries target: input_libraries/GNPS-ION-MOBILITY-LIBRARY.mgf - parameter: input_libraries target: input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf - parameter: input_libraries target: input_libraries/BERKELEY-LAB.mgf - parameter: input_libraries target: input_libraries/SUMNER.mgf - parameter: input_libraries target: input_libraries/ELIXDB-LICHEN-DATABASE.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf - parameter: input_libraries target: input_libraries/LDB_NEGATIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf - parameter: input_libraries target: input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf - parameter: input_libraries target: input_libraries/GNPS-SCIEX-LIBRARY.mgf input_libraries/0000755000000000000000000000000015112225720012744 5ustar rootrootinput_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf0000777000000000000000000000000015112225720034172 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgfustar rootrootinput_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf0000777000000000000000000000000015112225720034666 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-N-ACYL-LIPIDS-MASSQL.mgfustar rootrootinput_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf0000777000000000000000000000000015112225720034446 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgfustar rootrootinput_libraries/MASSBANK.mgf0000777000000000000000000000000015112225720030144 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgfustar rootrootinput_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf0000777000000000000000000000000015112225720034752 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgfustar rootrootinput_libraries/CMMC-FOOD-BIOMARKERS.mgf0000777000000000000000000000000015112225720033346 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-FOOD-BIOMARKERS.mgfustar rootrootinput_libraries/UM-NPDC.mgf0000777000000000000000000000000015112225720027654 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgfustar rootrootinput_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf0000777000000000000000000000000015112225720035536 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgfustar rootrootinput_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf0000777000000000000000000000000015112225720035614 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgfustar rootrootinput_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf0000777000000000000000000000000015112225720034020 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgfustar rootrootinput_libraries/SUMNER.mgf0000777000000000000000000000000015112225720027570 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgfustar rootrootinput_libraries/PNNL-LIPIDS-POSITIVE.mgf0000777000000000000000000000000015112225720033530 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgfustar rootrootinput_libraries/XANTHONES-DB.mgf0000777000000000000000000000000015112225720031232 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgfustar rootrootinput_libraries/MONA.mgf0000777000000000000000000000000015112225720027032 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgfustar rootrootinput_libraries/MCE-DRUG.mgf0000777000000000000000000000000015112225720030054 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MCE-DRUG.mgfustar rootrootinput_libraries/GNPS-REFRAME-DRUG-CCS-LIBRARY.mgf0000777000000000000000000000000015112225720035740 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-REFRAME-DRUG-CCS-LIBRARY.mgfustar rootrootinput_libraries/MSNLIB-NEGATIVE.mgf0000777000000000000000000000000015112225720032116 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.mgfustar rootrootinput_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf0000777000000000000000000000000015112225720035506 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgfustar rootrootinput_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf0000777000000000000000000000000015112225720040134 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgfustar rootrootinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf0000777000000000000000000000000015112225720036746 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgfustar rootrootinput_libraries/MMV_NEGATIVE.mgf0000777000000000000000000000000015112225720031410 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgfustar rootrootinput_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf0000777000000000000000000000000015112225720037020 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgfustar rootrootinput_libraries/MASSBANKEU.mgf0000777000000000000000000000000015112225720030630 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgfustar rootrootinput_libraries/PHENOLICSDB.mgf0000777000000000000000000000000015112225720031032 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgfustar rootrootinput_libraries/PNNL-LIPIDS-NEGATIVE.mgf0000777000000000000000000000000015112225720033430 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgfustar rootrootinput_libraries/BMDMS-NP.mgf0000777000000000000000000000000015112225720030100 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgfustar rootrootinput_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf0000777000000000000000000000000015112225720035572 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgfustar rootrootinput_libraries/WFSR-LIBRARY.mgf0000777000000000000000000000000015112225720031314 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/WFSR-LIBRARY.mgfustar rootrootinput_libraries/GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY.mgf0000777000000000000000000000000015112225720037472 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY.mgfustar rootrootinput_libraries/MSNLIB-POSITIVE.mgf0000777000000000000000000000000015112225720032216 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-POSITIVE.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-MISC.mgf0000777000000000000000000000000015112225720033676 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgfustar rootrootinput_libraries/NEO-MSMS.mgf0000777000000000000000000000000015112225720030142 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgfustar rootrootinput_libraries/MMV_POSITIVE.mgf0000777000000000000000000000000015112225720031510 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgfustar rootrootinput_libraries/HCE-CELL-LYSATE-LIPIDS.mgf0000777000000000000000000000000015112225720033740 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgfustar rootrootinput_libraries/GNPS-ION-MOBILITY-LIBRARY.mgf0000777000000000000000000000000015112225720035012 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-ION-MOBILITY-LIBRARY.mgfustar rootrootinput_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf0000777000000000000000000000000015112225720034366 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgfustar rootrootinput_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf0000777000000000000000000000000015112225720034252 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgfustar rootrootinput_libraries/WINE-DB-ORBITRAP.mgf0000777000000000000000000000000015112225720032260 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/WINE-DB-ORBITRAP.mgfustar rootrootinput_libraries/RESPECT.mgf0000777000000000000000000000000015112225720027760 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgfustar rootrootinput_libraries/BERKELEY-LAB.mgf0000777000000000000000000000000015112225720031142 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgfustar rootroot././@LongLink0000644000000000000000000000015000000000000011576 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgfinput_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf0000777000000000000000000000000015112225720042130 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar rootrootinput_libraries/PSU-MSMLS.mgf0000777000000000000000000000000015112225720030446 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf0000777000000000000000000000000015112225720040100 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgfustar rootrootinput_libraries/LDB_NEGATIVE.mgf0000777000000000000000000000000015112225720031314 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgfustar rootrootinput_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf0000777000000000000000000000000015112225720035176 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgfustar rootrootinput_libraries/BILELIB19.mgf0000777000000000000000000000000015112225720030176 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgfustar rootrootinput_libraries/MIADB.mgf0000777000000000000000000000000015112225720027176 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2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgfustar rootrootinput_libraries/WINE-DB-QTOF.mgf0000777000000000000000000000000015112225720031136 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/WINE-DB-QTOF.mgfustar rootrootinput_libraries/ELIXDB-LICHEN-DATABASE.mgf0000777000000000000000000000000015112225720033670 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgfustar rootrootinput_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf0000777000000000000000000000000015112225720034550 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgfustar rootrootinput_libraries/3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf0000777000000000000000000000000015112225720035742 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/3-HYDROXY-ACYL-AMIDES-LIBRARY.mgfustar rootrootinput_libraries/LDB_POSITIVE.mgf0000777000000000000000000000000015112225720031414 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2/data/nf_data/useruploads/rafael.rodrigues/Rafael/FR3_Pos.mzMLustar rootrootjob_dag.html0000644000000000000000000000506515112226664012042 0ustar rootroot 
flowchart TB
    subgraph " "
    v0["Channel.fromPath"]
    v1["Channel.fromPath"]
    v2["Channel.fromPath"]
    v7["Channel.fromPath"]
    v23["Channel.of"]
    end
    v3([prepInputFiles])
    v4([filesummary])
    subgraph " "
    v5[" "]
    v28["network_graphml_singleton_ch"]
    v30[" "]
    v31[" "]
    v33[" "]
    v35[" "]
    end
    v6([mscluster])
    v8([librarySearchData])
    v10([librarymergeResults])
    v12([summaryLibrary])
    v15([librarygetGNPSAnnotations])
    v17([networkingGNPSPrepParams])
    v19([calculatePairs])
    v21([filterNetwork])
    v22([enrichNetworkEdges])
    v24([createMetadataFile])
    v25([calculateGroupings])
    v26([enrichClusterSummary])
    v27([createNetworkGraphML])
    v29([splitNetworkComponents])
    v32([createFeatureTable])
    v34([PrepareForModiFinder])
    v9(( ))
    v11(( ))
    v13(( ))
    v16(( ))
    v18(( ))
    v20(( ))
    v0 --> v3
    v0 --> v4
    v0 --> v6
    v0 --> v24
    v1 --> v3
    v1 --> v24
    v2 --> v3
    v3 --> v4
    v3 --> v24
    v3 --> v6
    v4 --> v5
    v6 --> v8
    v6 --> v25
    v6 --> v22
    v6 --> v17
    v6 --> v19
    v6 --> v32
    v7 --> v8
    v7 --> v12
    v8 --> v9
    v9 --> v10
    v10 --> v11
    v12 --> v13
    v11 --> v15
    v13 --> v15
    v15 --> v16
    v17 --> v18
    v18 --> v19
    v19 --> v20
    v20 --> v21
    v21 --> v22
    v22 --> v26
    v22 --> v27
    v22 --> v34
    v23 --> v24
    v24 --> v25
    v25 --> v26
    v16 --> v26
    v26 --> v27
    v16 --> v27
    v27 --> v29
    v27 --> v28
    v29 --> v31
    v29 --> v30
    v32 --> v33
    v16 --> v34
    v34 --> v35
job_parameters.yaml0000644000000000000000000000230315112225720013430 0ustar rootrootOMETAFLOW_SERVER: http://ometaflow-launchserver:4000 OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library OMETAMASST_SERVER: http://ometamasst-web:5000/masst OMETATASK: 845d76827dba4890a05c3f7d694d24bb OMETAUSER: rafael.rodrigues cal_all_pairs: gnps create_time: 2025-11-27 20:56:03 PST-0800 description: FR3B fragment_tolerance: '0.002' input_libraries: /data/nf_data/server/nf_tasks/845d76827dba4890a05c3f7d694d24bb/input_libraries input_spectra: /data/nf_data/server/nf_tasks/845d76827dba4890a05c3f7d694d24bb/input_spectra library_analog_search: '0' library_min_cosine: '0.7' library_min_matched_peaks: '4' library_topk: '1' massql_filter: None metadata_filename: NO_FILE metadata_per_file_grouping: 'No' min_cluster_size: '2' min_peak_intensity: '0.0' networking_max_shift: '1999' networking_min_cosine: '0.7' networking_min_matched_peaks: '4' pm_tolerance: '0.002' precursor_filter: '1' publishdir: /data/nf_data/server/nf_tasks/845d76827dba4890a05c3f7d694d24bb redu_metadata_integration: 'No' task: 845d76827dba4890a05c3f7d694d24bb topology_maxcomponent: '100' topology_topk: '10' usi: '' window_filter: '1' workflow_version: SERVER:2025.11.07;WORKFLOW:2025.08.06 workflowname: classical_networking_workflow job_report.html0000644000000000000000001405005415112226664012625 0ustar rootroot [crazy_neumann] Nextflow Workflow Report

Nextflow workflow report

[crazy_neumann]

Workflow execution completed successfully!
Run times
28-Nov-2025 04:56:11 - 28-Nov-2025 05:04:08 (duration: 7m 57s)
  162 succeeded  
  0 cached  
  0 ignored  
  0 failed  
Nextflow command
nextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/845d76827dba4890a05c3f7d694d24bb/job_parameters.yaml -w /data/nf_data/server/nf_work/845d76827dba4890a05c3f7d694d24bb -with-report /data/nf_data/server/nf_tasks/845d76827dba4890a05c3f7d694d24bb/job_report.html -with-timeline /data/nf_data/server/nf_tasks/845d76827dba4890a05c3f7d694d24bb/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/845d76827dba4890a05c3f7d694d24bb/job_dag.html -c /app/launchserver/nextflow_slurm.config
CPU-Hours
0.5
Launch directory
/data/nf_data/server/nf_tasks/845d76827dba4890a05c3f7d694d24bb
Work directory
/data/nf_data/server/nf_work/845d76827dba4890a05c3f7d694d24bb
Project directory
/app/workflows_user/classical_networking_workflow
Script name
nf_workflow.nf
Script ID
8169f35cada6f616ed91f35872201b05
Workflow session
4ff7c37c-b126-42f3-8a19-91abaefe0533
Workflow profile
standard
Nextflow version
version 24.04.4, build 5917 (01-08-2024 07:05 UTC)

Resource Usage

These plots give an overview of the distribution of resource usage for each process.

CPU

Memory

Job Duration

I/O

Tasks

This table shows information about each task in the workflow. Use the search box on the right to filter rows for specific values. Clicking headers will sort the table by that value and scrolling side to side will reveal more columns.

(tasks table omitted because the dataset is too big)
job_timeline.html0000644000000000000000000110442515112226664013116 0ustar rootroot

Processes execution timeline

Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)

metadata_filename/0000755000000000000000000000000015112225720013171 5ustar rootrootnextflow_stdout.log0000644000000000000000000022470315112226665013545 0ustar rootroot N E X T F L O W ~ version 24.04.4 Launching `/app/workflows_user/classical_networking_workflow/nf_workflow.nf` [crazy_neumann] DSL2 - revision: 8169f35cad [- ] prepInputFiles - [- ] filesummary - [- ] mscluster - [- ] librarySearchData - [- ] librarymergeResults - [- ] summaryLibrary - [- ] prepInputFiles - [- ] filesummary - [- ] mscluster - [- ] librarySearchData - [- ] librarymergeResults - [- ] summaryLibrary - [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile - [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - [- ] prepInputFiles | 0 of 1 [- ] filesummary - [- ] mscluster - [- ] librarySearchData - [- ] librarymergeResults - [- ] summaryLibrary | 0 of 17 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile - [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (2) [- ] prepInputFiles | 0 of 1 [- ] filesummary - [- ] mscluster - [- ] librarySearchData - [- ] librarymergeResults - [f5/c3cacc] summaryLibrary (10) | 0 of 73 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile - [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (6) [a3/7ca279] prepInputFiles (1) | 0 of 1 [- ] filesummary - [- ] mscluster - [- ] librarySearchData - [- ] librarymergeResults - [0b/048a65] summaryLibrary (16) | 0 of 73 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile - [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (9) [a3/7ca279] prepInputFiles (1) | 0 of 1 [- ] filesummary - [- ] mscluster - [- ] librarySearchData - [- ] librarymergeResults - [c7/4c7449] summaryLibrary (6) | 0 of 73 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile - [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (9) [a3/7ca279] prepInputFiles (1) | 0 of 1 [- ] filesummary - [- ] mscluster - [- ] librarySearchData - [- ] librarymergeResults - [c7/4c7449] summaryLibrary (6) | 0 of 73 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile - [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (14) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [- ] filesummary | 0 of 1 [- ] mscluster | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [4f/e9601d] summaryLibrary (1) | 7 of 73 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile | 0 of 1 [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (19) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 0 of 1 [3c/56892c] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [d2/976549] summaryLibrary (14) | 7 of 73 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 0 of 1 [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (19) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 0 of 1 [3c/56892c] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [d2/976549] summaryLibrary (14) | 7 of 73 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 0 of 1 [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (21) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 0 of 1 [3c/56892c] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [c0/f67275] summaryLibrary (17) | 11 of 73 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (23) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 0 of 1 [3c/56892c] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [6d/8773cc] summaryLibrary (29) | 11 of 73 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (24) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 0 of 1 [3c/56892c] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [e8/90a96b] summaryLibrary (22) | 14 of 73 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (26) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 0 of 1 [3c/56892c] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [e6/cbad79] summaryLibrary (26) | 14 of 73 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (28) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [8b/8d18f2] summaryLibrary (18) | 19 of 73 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (31) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [61/66b5b1] summaryLibrary (24) | 19 of 73 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (32) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [c0/f67275] summaryLibrary (17) | 20 of 73 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (32) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [2f/777e1a] summaryLibrary (27) | 20 of 73 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (34) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [cd/e631f0] summaryLibrary (42) | 27 of 73 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (38) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [55/c7a219] summaryLibrary (33) | 27 of 73 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (39) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [4f/87eb15] summaryLibrary (36) | 27 of 73 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (39) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [- ] librarySearchData - [- ] librarymergeResults - [4f/87eb15] summaryLibrary (36) | 27 of 73 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (42) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [- ] librarySearchData | 0 of 58 [- ] librarymergeResults - [f0/b31a83] summaryLibrary (35) | 28 of 73 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (44) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [2f/e538a4] librarySearchData (10) | 0 of 73 [- ] librarymergeResults - [f0/b31a83] summaryLibrary (35) | 28 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (46) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [94/04d480] librarySearchData (2) | 0 of 73 [- ] librarymergeResults - [f0/b31a83] summaryLibrary (35) | 28 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (48) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [69/b5e493] librarySearchData (3) | 0 of 73 [- ] librarymergeResults - [f0/b31a83] summaryLibrary (35) | 28 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (51) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [c2/667bc9] librarySearchData (6) | 0 of 73 [- ] librarymergeResults - [f0/b31a83] summaryLibrary (35) | 28 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (56) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [b0/d3b532] librarySearchData (21) | 0 of 73 [- ] librarymergeResults - [f0/b31a83] summaryLibrary (35) | 28 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (59) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [86/e40542] librarySearchData (23) | 0 of 73 [- ] librarymergeResults - [f0/b31a83] summaryLibrary (35) | 28 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (63) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [86/e40542] librarySearchData (23) | 0 of 73 [- ] librarymergeResults - [f8/3bc728] summaryLibrary (39) | 34 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [- ] calculatePairs | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (66) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [86/e40542] librarySearchData (23) | 0 of 73 [- ] librarymergeResults - [1b/d6a05d] summaryLibrary (43) | 34 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - executor > slurm (68) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [ec/e6cef7] librarySearchData (12) | 10 of 73 [- ] librarymergeResults - [e5/5f4135] summaryLibrary (38) | 36 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (73) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [90/e0bba7] librarySearchData (27) | 10 of 73 [- ] librarymergeResults - [1b/d6a05d] summaryLibrary (43) | 37 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [- ] filterNetwork | 0 of 1 [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (77) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [73/12595b] librarySearchData (28) | 10 of 73 [- ] librarymergeResults - [1b/d6a05d] summaryLibrary (43) | 37 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [- ] filterNetwork | 0 of 1 [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (80) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [73/12595b] librarySearchData (28) | 10 of 73 [- ] librarymergeResults - [bc/aa6492] summaryLibrary (44) | 37 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 0 of 1 [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (82) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [3e/725d37] librarySearchData (19) | 16 of 73 [- ] librarymergeResults - [d3/b2798f] summaryLibrary (46) | 42 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 0 of 1 [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (88) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [de/48f7c7] librarySearchData (26) | 16 of 73 [- ] librarymergeResults - [3b/32316c] summaryLibrary (50) | 43 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 0 of 1 [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (92) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [be/b8890f] librarySearchData (34) | 16 of 73 [- ] librarymergeResults - [3b/32316c] summaryLibrary (50) | 43 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 0 of 1 [- ] enrichNetworkEdges - [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (92) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [8f/aff0c0] librarySearchData (31) | 18 of 73 [- ] librarymergeResults - [bc/aa6492] summaryLibrary (44) | 45 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [- ] enrichNetworkEdges | 0 of 1 [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (94) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [cd/d6a8e5] librarySearchData (42) | 18 of 73 [- ] librarymergeResults - [bc/aa6492] summaryLibrary (44) | 45 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [- ] enrichNetworkEdges | 0 of 1 [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (95) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [cd/d6a8e5] librarySearchData (42) | 18 of 73 [- ] librarymergeResults - [bc/aa6492] summaryLibrary (44) | 45 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 0 of 1 [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (96) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [cd/d6a8e5] librarySearchData (42) | 18 of 73 [- ] librarymergeResults - [be/2b746a] summaryLibrary (51) | 45 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 0 of 1 [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (97) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [cd/d6a8e5] librarySearchData (42) | 18 of 73 [- ] librarymergeResults - [03/bae75c] summaryLibrary (53) | 45 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 0 of 1 [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (98) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [75/78c584] librarySearchData (30) | 22 of 73 [- ] librarymergeResults - [3b/32316c] summaryLibrary (50) | 51 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 0 of 1 [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (104) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [52/bc49e7] librarySearchData (40) | 26 of 73 [- ] librarymergeResults - [be/2b746a] summaryLibrary (51) | 52 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 0 of 1 [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (109) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [d8/52830d] librarySearchData (39) | 26 of 73 [- ] librarymergeResults - [a8/653e01] summaryLibrary (57) | 52 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 0 of 1 [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (112) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [d8/52830d] librarySearchData (39) | 26 of 73 [- ] librarymergeResults - [90/e7619c] summaryLibrary (60) | 52 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 0 of 1 [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (114) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [7a/05c6ba] librarySearchData (46) | 28 of 73 [- ] librarymergeResults - [03/bae75c] summaryLibrary (53) | 53 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (115) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [7a/05c6ba] librarySearchData (46) | 28 of 73 [- ] librarymergeResults - [1c/d1f1ac] summaryLibrary (61) | 53 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (116) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [d8/52830d] librarySearchData (39) | 33 of 73 [- ] librarymergeResults - [ba/11cb0f] summaryLibrary (59) | 60 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (121) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [52/c3fe49] librarySearchData (55) | 33 of 73 [- ] librarymergeResults - [e7/1ef745] summaryLibrary (62) | 60 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (124) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [52/c3fe49] librarySearchData (55) | 33 of 73 [- ] librarymergeResults - [f1/db66fb] summaryLibrary (65) | 60 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (127) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [52/c3fe49] librarySearchData (55) | 33 of 73 [- ] librarymergeResults - [2b/3e45d5] summaryLibrary (69) | 60 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (128) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [b0/7f1c91] librarySearchData (58) | 38 of 73 [- ] librarymergeResults - [1c/d1f1ac] summaryLibrary (61) | 61 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (133) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [0b/0ffe23] librarySearchData (61) | 38 of 73 [- ] librarymergeResults - [c4/f2efb6] summaryLibrary (68) | 61 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (134) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [39/74a74e] librarySearchData (56) | 42 of 73 [- ] librarymergeResults - [38/0f889e] summaryLibrary (67) | 68 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (141) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [44/ac3e7e] librarySearchData (50) | 43 of 73 [- ] librarymergeResults - [5c/0cbf44] summaryLibrary (72) | 68 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (142) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [44/ac3e7e] librarySearchData (50) | 43 of 73 [- ] librarymergeResults - [b2/79894b] summaryLibrary (73) | 68 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (143) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [2c/e45391] librarySearchData (60) | 49 of 73 [- ] librarymergeResults - [c4/f2efb6] summaryLibrary (68) | 69 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (147) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [4f/c82259] librarySearchData (64) | 49 of 73 [- ] librarymergeResults - [c4/f2efb6] summaryLibrary (68) | 69 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (148) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [74/82894c] librarySearchData (67) | 49 of 73 [- ] librarymergeResults - [c4/f2efb6] summaryLibrary (68) | 69 of 73 [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (149) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [74/82894c] librarySearchData (67) | 53 of 73 [- ] librarymergeResults - [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (152) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [e5/232f2c] librarySearchData (69) | 53 of 73 [- ] librarymergeResults - [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (153) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [2e/51463c] librarySearchData (66) | 58 of 73 [- ] librarymergeResults - [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (156) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [c0/fb4990] librarySearchData (73) | 58 of 73 [- ] librarymergeResults - [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (156) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [d2/95ce0d] librarySearchData (71) | 59 of 73 [- ] librarymergeResults - [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (156) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [c0/fb4990] librarySearchData (73) | 64 of 73 [- ] librarymergeResults - [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (156) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [09/84f9c1] librarySearchData (57) | 67 of 73 [- ] librarymergeResults - [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (156) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [ee/f19fdd] librarySearchData (41) | 68 of 73 [- ] librarymergeResults - [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (156) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [90/e0bba7] librarySearchData (27) | 69 of 73 [- ] librarymergeResults - [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (156) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [75/78c584] librarySearchData (30) | 70 of 73 [- ] librarymergeResults - [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (156) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [2e/51463c] librarySearchData (66) | 71 of 73 [- ] librarymergeResults - [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (156) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [e5/232f2c] librarySearchData (69) | 72 of 73 [- ] librarymergeResults - [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (156) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [68/64c212] librarySearchData (14) | 73 of 73 ✔ [- ] librarymergeResults - [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (156) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [68/64c212] librarySearchData (14) | 73 of 73 ✔ [- ] librarymergeResults | 0 of 1 [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (157) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [68/64c212] librarySearchData (14) | 73 of 73 ✔ [ae/de584a] librarymergeResults | 0 of 1 [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (157) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [68/64c212] librarySearchData (14) | 73 of 73 ✔ [ae/de584a] librarymergeResults | 0 of 1 [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [- ] librarygetGNPSAnnotations - [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (157) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [68/64c212] librarySearchData (14) | 73 of 73 ✔ [ae/de584a] librarymergeResults | 1 of 1 ✔ [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [- ] librarygetGNPSAnnotations | 0 of 1 [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (158) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [68/64c212] librarySearchData (14) | 73 of 73 ✔ [ae/de584a] librarymergeResults | 1 of 1 ✔ [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [21/a47959] librarygetGNPSAnnotations (1) | 0 of 1 [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (158) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [68/64c212] librarySearchData (14) | 73 of 73 ✔ [ae/de584a] librarymergeResults | 1 of 1 ✔ [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [21/a47959] librarygetGNPSAnnotations (1) | 0 of 1 [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (160) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [68/64c212] librarySearchData (14) | 73 of 73 ✔ [ae/de584a] librarymergeResults | 1 of 1 ✔ [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [21/a47959] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [44/057043] enrichClusterSummary (1) | 0 of 1 [- ] createNetworkGraphML - [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [3f/ca74b3] PrepareForModiFinder (1) | 0 of 1 executor > slurm (161) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [68/64c212] librarySearchData (14) | 73 of 73 ✔ [ae/de584a] librarymergeResults | 1 of 1 ✔ [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [21/a47959] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [44/057043] enrichClusterSummary (1) | 1 of 1 ✔ [e1/dee90a] createNetworkGraphML (1) | 0 of 1 [- ] splitNetworkComponents - [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [3f/ca74b3] PrepareForModiFinder (1) | 1 of 1 ✔ executor > slurm (162) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [68/64c212] librarySearchData (14) | 73 of 73 ✔ [ae/de584a] librarymergeResults | 1 of 1 ✔ [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [21/a47959] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [44/057043] enrichClusterSummary (1) | 1 of 1 ✔ [e1/dee90a] createNetworkGraphML (1) | 1 of 1 ✔ [3c/bb2a91] splitNetworkComponents (1) | 0 of 1 [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [3f/ca74b3] PrepareForModiFinder (1) | 1 of 1 ✔ executor > slurm (162) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [68/64c212] librarySearchData (14) | 73 of 73 ✔ [ae/de584a] librarymergeResults | 1 of 1 ✔ [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [21/a47959] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [44/057043] enrichClusterSummary (1) | 1 of 1 ✔ [e1/dee90a] createNetworkGraphML (1) | 1 of 1 ✔ [3c/bb2a91] splitNetworkComponents (1) | 0 of 1 [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [3f/ca74b3] PrepareForModiFinder (1) | 1 of 1 ✔ executor > slurm (162) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [68/64c212] librarySearchData (14) | 73 of 73 ✔ [ae/de584a] librarymergeResults | 1 of 1 ✔ [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [21/a47959] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [44/057043] enrichClusterSummary (1) | 1 of 1 ✔ [e1/dee90a] createNetworkGraphML (1) | 1 of 1 ✔ [3c/bb2a91] splitNetworkComponents (1) | 1 of 1 ✔ [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [3f/ca74b3] PrepareForModiFinder (1) | 1 of 1 ✔ executor > slurm (162) [a3/7ca279] prepInputFiles (1) | 1 of 1 ✔ [9b/6b4f03] filesummary (1) | 1 of 1 ✔ [3c/56892c] mscluster (1) | 1 of 1 ✔ [68/64c212] librarySearchData (14) | 73 of 73 ✔ [ae/de584a] librarymergeResults | 1 of 1 ✔ [b2/79894b] summaryLibrary (73) | 73 of 73 ✔ [21/a47959] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [6b/67df34] networkingGNPSPrepParams (1) | 1 of 1 ✔ [96/9eadd1] calculatePairs (1) | 1 of 1 ✔ [6e/d69881] filterNetwork (1) | 1 of 1 ✔ [c1/c5e64b] enrichNetworkEdges (1) | 1 of 1 ✔ [26/34db7b] createMetadataFile (1) | 1 of 1 ✔ [c1/6274ed] calculateGroupings (1) | 1 of 1 ✔ [44/057043] enrichClusterSummary (1) | 1 of 1 ✔ [e1/dee90a] createNetworkGraphML (1) | 1 of 1 ✔ [3c/bb2a91] splitNetworkComponents (1) | 1 of 1 ✔ [d7/8a3c06] createFeatureTable (1) | 1 of 1 ✔ [3f/ca74b3] PrepareForModiFinder (1) | 1 of 1 ✔ Completed at: 28-Nov-2025 05:04:09 Duration : 7m 58s CPU hours : 0.5 Succeeded : 162 nf_cmd.sh0000644000000000000000000000104515112225720011333 0ustar rootrootnextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/845d76827dba4890a05c3f7d694d24bb/job_parameters.yaml -w /data/nf_data/server/nf_work/845d76827dba4890a05c3f7d694d24bb -with-report /data/nf_data/server/nf_tasks/845d76827dba4890a05c3f7d694d24bb/job_report.html -with-timeline /data/nf_data/server/nf_tasks/845d76827dba4890a05c3f7d694d24bb/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/845d76827dba4890a05c3f7d694d24bb/job_dag.html -c /app/launchserver/nextflow.confignf_output/0000755000000000000000000000000015112226637011604 5ustar rootrootnf_output/MSNLIB-POSITIVE.mgf.tsv0000644000000000000000000000000115112226017015315 0ustar rootroot nf_output/GNPS-COLLECTIONS-MISC.mgf.tsv0000644000000000000000000000000115112225773016155 0ustar rootroot nf_output/UM-NPDC.mgf.tsv0000644000000000000000000000000115112225742014140 0ustar rootroot nf_output/PYRROLIZIDINE-ALKALOID-SPECTRAL-LIBRARY.mgf.tsv0000644000000000000000000000000115112226067020634 0ustar rootroot nf_output/GNPS-ALKYLAMINES-LIBRARY.mgf.tsv0000644000000000000000000000000115112226067016516 0ustar rootroot nf_output/metadata/0000755000000000000000000000000015112225747013365 5ustar rootrootnf_output/metadata/merged_metadata.tsv0000644000000000000000000000000115112225747017215 0ustar rootroot nf_output/PNNL-LIPIDS-NEGATIVE.mgf.tsv0000644000000000000000000000000115112225761016027 0ustar rootroot nf_output/MONA.mgf.tsv0000644000000000000000000000000115112225773013633 0ustar rootroot nf_output/DRUGS-OF-ABUSE-LIBRARY.mgf.tsv0000644000000000000000000000000115112225742016222 0ustar rootroot nf_output/GNPS-N-ACYL-LIPIDS-MASSQL.mgf.tsv0000644000000000000000000000000115112225754016550 0ustar rootroot nf_output/XANTHONES-DB.mgf.tsv0000644000000000000000000000000115112225742014727 0ustar rootroot nf_output/LDB_POSITIVE.mgf.tsv0000644000000000000000000000000115112226043015013 0ustar rootroot nf_output/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf.tsv0000644000000000000000000000000115112225773020274 0ustar rootroot nf_output/modifinder_input.csv0000644000000000000000000000101715112226637015657 0ustar rootrootUSI1,USI2,SMILES1,SpectrumID,Compound_Name,CLUSTERID1,CLUSTERID2 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00010149160,mzspec:GNPS2:TASK-845d76827dba4890a05c3f7d694d24bb-nf_output/clustering/specs_ms.mgf:scan:3642,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,CCMSLIB00010149160,Polidocanol,3897,3642 mzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00010149160,mzspec:GNPS2:TASK-845d76827dba4890a05c3f7d694d24bb-nf_output/clustering/specs_ms.mgf:scan:4436,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,CCMSLIB00010149160,Polidocanol,3897,4436 nf_output/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf.tsv0000644000000000000000000000000115112225773017061 0ustar rootroot nf_output/GNPS-SCIEX-LIBRARY.mgf.tsv0000644000000000000000000000000115112226055015615 0ustar rootroot nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf.tsv0000644000000000000000000000000115112226055022146 0ustar rootroot nf_output/ECRFS_DB.mgf.tsv0000644000000000000000000000000115112226043014277 0ustar rootroot nf_output/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf.tsv0000644000000000000000000000000115112225761017121 0ustar rootroot nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf.tsv0000644000000000000000000000000115112226005017566 0ustar rootroot nf_output/GNPS-NIST14-MATCHES.mgf.tsv0000644000000000000000000000000115112226043015641 0ustar rootroot nf_output/GNPS-NIH-CLINICALCOLLECTION1.mgf.tsv0000644000000000000000000000000115112225742017071 0ustar rootroot nf_output/LDB_NEGATIVE.mgf.tsv0000644000000000000000000000000115112226024014752 0ustar rootroot nf_output/CASMI.mgf.tsv0000644000000000000000000000000115112226050013722 0ustar rootroot nf_output/GNPS-SELLECKCHEM-FDA-PART2.mgf.tsv0000644000000000000000000000000115112225747016604 0ustar rootroot nf_output/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf.tsv0000644000000000000000000000000115112225761017623 0ustar rootroot nf_output/HMDB.mgf.tsv0000644000000000000000000000000115112226067013610 0ustar rootroot nf_output/GNPS-D2-AMINO-LIPID-LIBRARY.mgf.tsv0000644000000000000000000000000115112226031016701 0ustar rootroot nf_output/HCE-CELL-LYSATE-LIPIDS.mgf.tsv0000644000000000000000000000000115112226017016166 0ustar rootroot nf_output/BERKELEY-LAB.mgf.tsv0000644000000000000000000000000115112226024014665 0ustar rootroot nf_output/library_intermediate/0000755000000000000000000000000015112226620015772 5ustar rootrootnf_output/library_intermediate/merged_results.tsv0000644000000000000000000000230215112226620021551 0ustar rootroot#Scan# SpectrumFile Annotation OrigAnnotation Protein dbIndex numMods matchOrientation startMass Charge MQScore p-value isDecoy StrictEnvelopeScore UnstrictEvelopeScore CompoundName Organism FileScanUniqueID FDR LibraryName mzErrorPPM LibMetaData Smiles Inchi LibSearchSharedPeaks Abundance ParentMassDiff SpecMZ ExactMass LibrarySpectrumID 3897 specs_ms.mgf *..* :19436 19436 -1 0 600.468 1 0.837209 0 0 276.365 1913.56 Polidocanol M+H MCE-DRUG temp/specs_ms.mgf3897 -1 MCE-DRUG.mgf 0.0 7 0 0.0 600.468 0 CCMSLIB00010149160 2307 specs_ms.mgf *..* :3249 4483 -1 0 369.351 1 0.793448 0 0 223930.0 56220.1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf2307 -1 GNPS-NIST14-MATCHES.mgf 0.0 8 0 0.0 369.351 0 CCMSLIB00003138970 2912 specs_ms.mgf *..* :16859 28858 -1 0 441.202 1 0.774042 0 0 2683.0 1958.87 Massbank:PR311024 Diferuloyl putrescine M+H MASSBANK temp/specs_ms.mgf2912 -1 MASSBANK.mgf 2.28258 4 0 0.00100708 441.201 0 CCMSLIB00005742410 3771 specs_ms.mgf *..* :1226 10738 -1 0 575.503 0 0.729286 0 0 44980000.0 4581.46 AEG(o-16:2/18:2) M+H GNPS-LIBRARY temp/specs_ms.mgf3771 -1 GNPS-LIBRARY.mgf 0.0 6 0 0.0 575.503 0 CCMSLIB00006678152 nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf.tsv0000644000000000000000000000000115112226031022100 0ustar rootroot nf_output/GNPS-ION-MOBILITY-LIBRARY.mgf.tsv0000644000000000000000000000000115112226012016606 0ustar rootroot nf_output/SUMNER.mgf.tsv0000644000000000000000000000000115112225742014106 0ustar rootroot nf_output/GNPS-IOBA-NHC.mgf.tsv0000644000000000000000000000000115112226043014755 0ustar rootroot nf_output/MSNLIB-NEGATIVE.mgf.tsv0000644000000000000000000000000115112225766015267 0ustar rootroot nf_output/MIADB.mgf.tsv0000644000000000000000000000000115112226031013701 0ustar rootroot nf_output/PNNL-LIPIDS-POSITIVE.mgf.tsv0000644000000000000000000000000115112225754016071 0ustar rootroot nf_output/temp_pairs/0000755000000000000000000000000015112226012013732 5ustar rootrootnf_output/temp_pairs/0.params_aligns.tsv0000644000000000000000000002744615112226013017464 0ustar rootrootCLUSTERID1 CLUSTERID2 DeltaMZ MinRatio Cosine AlignScore2 AlignScore3 148 156 -0.970 0.000 0.8855 0.7778 1 156 157 0.000 0.000 0.7683 0.6732 1 192 810 -54.047 0.000 0.7552 0.5491 1 306 760 -32.027 0.000 0.7803 0.6419 1 323 340 -0.019 0.000 0.8851 0.7439 1 371 379 -0.073 0.000 0.7255 0.6050 1 375 379 0.000 0.000 0.7965 0.7340 1 409 562 -14.015 0.000 0.7503 0.6271 1 409 769 -28.031 0.000 0.7741 0.5903 1 409 916 -40.031 0.000 0.8292 0.7329 1 409 1258 -68.062 0.000 0.7192 0.5510 1 423 429 -1.031 0.000 0.7912 0.7367 1 423 432 -1.040 0.000 0.7724 0.7245 1 423 434 -1.065 0.000 0.7636 0.6517 1 423 439 -2.014 0.000 0.7723 0.6039 1 429 432 -0.009 0.000 0.8818 0.7794 1 429 434 -0.034 0.000 0.8957 0.7303 1 429 435 -0.951 0.000 0.7540 0.7164 1 429 439 -0.983 0.000 0.7602 0.6739 1 429 449 -2.016 0.000 0.7266 0.6711 1 432 434 -0.025 0.000 0.8922 0.7332 1 432 435 -0.942 0.000 0.7433 0.5768 1 432 439 -0.974 0.000 0.7123 0.6039 1 434 435 -0.917 0.000 0.7278 0.4993 1 434 439 -0.949 0.000 0.7708 0.6039 1 435 439 -0.032 0.000 0.8898 0.8409 1 435 444 -0.085 0.000 0.8316 0.6901 1 439 444 -0.053 0.000 0.8163 0.6966 1 444 447 -0.915 0.000 0.8161 0.8814 1 444 450 -0.989 0.000 0.7401 0.6858 1 444 451 -1.014 0.000 0.7378 0.6858 1 447 449 -0.065 0.000 0.7981 0.7264 1 447 450 -0.074 0.000 0.9796 0.9483 1 447 451 -0.099 0.000 0.9653 0.9113 1 447 453 -0.113 0.000 0.8270 0.6755 1 447 456 -0.980 0.000 0.7498 0.6644 1 447 459 -1.028 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0.5408 1 3848 3983 -26.016 0.000 0.8595 0.7429 1 3897 4436 -88.052 0.000 0.7815 0.4928 1 3907 3920 -2.015 0.000 0.9372 0.7343 1 3907 3934 -4.031 0.000 0.7880 0.6054 1 3907 4910 -273.266 0.000 0.7123 0.4552 1 3907 4922 -278.221 0.000 0.9103 0.6943 1 3907 4925 -278.297 0.000 0.7060 0.5138 1 3907 4928 -280.236 0.000 0.8950 0.6346 1 3920 3934 -2.016 0.000 0.8498 0.7907 1 3920 4706 -154.097 0.000 0.7074 0.5512 1 3920 4910 -271.251 0.000 0.7438 0.5433 1 3920 4922 -276.206 0.000 0.9268 0.7125 1 3920 4928 -278.221 0.000 0.9541 0.7232 1 3934 4073 -21.984 0.000 0.7176 0.5085 1 3934 4706 -152.081 0.000 0.7058 0.5520 1 3934 4928 -276.205 0.000 0.7311 0.5893 1 4073 4077 -0.840 0.000 0.8855 0.8191 1 4073 4079 -1.325 0.000 0.7209 0.6912 1 4077 4079 -0.485 0.000 0.9142 0.8660 1 4077 4086 -1.003 0.000 0.8812 0.8403 1 4079 4086 -0.518 0.000 0.7139 0.7825 1 4284 4381 -14.016 0.000 0.7114 0.5876 1 4284 4481 -30.010 0.000 0.7413 0.5913 1 4314 4322 -0.858 0.000 0.7556 0.6138 1 4328 4491 -24.000 0.000 0.7100 0.5804 1 4331 4338 -1.012 0.000 0.9520 0.8519 1 4331 4498 -24.000 0.000 0.8706 0.7726 1 4338 4506 -24.000 0.000 0.8937 0.8314 1 4338 4599 -48.000 0.000 0.7790 0.5932 1 4430 4431 -0.004 0.000 0.8737 0.4989 1 4430 4433 -0.028 0.000 0.8899 0.5617 1 4430 4434 -0.031 0.000 0.8560 0.4818 1 4431 4433 -0.024 0.000 0.9160 0.6635 1 4431 4434 -0.027 0.000 0.8877 0.5446 1 4433 4434 -0.003 0.000 0.8528 0.5096 1 4433 4506 -8.003 0.000 0.7553 0.6347 1 4433 4599 -32.003 0.000 0.7258 0.5663 1 4476 4481 -1.011 0.000 0.8241 0.7494 1 4481 4546 -14.016 0.000 0.7298 0.6865 1 4491 4506 -2.015 0.000 0.7481 0.5879 1 4491 4599 -26.015 0.000 0.8067 0.6657 1 4498 4506 -1.012 0.000 0.8988 0.7111 1 4506 4510 -1.273 0.000 0.8080 0.7054 1 4506 4599 -24.000 0.000 0.8691 0.6587 1 4674 4676 -2.016 0.000 0.8111 0.5974 1 4674 4735 -27.236 0.000 0.7740 0.5750 1 4676 4697 -7.044 0.000 0.7055 0.5089 1 4676 4706 -12.001 0.000 0.7987 0.5863 1 4706 4922 -122.109 0.000 0.7346 0.5512 1 4706 4928 -124.124 0.000 0.7066 0.5512 1 4743 4745 -0.854 0.000 0.8736 0.6546 1 4743 4746 -0.855 0.000 0.8890 0.6982 1 4745 4746 -0.001 0.000 0.9460 0.7330 1 4760 4828 -28.034 0.000 0.7593 0.4650 1 4824 4828 -2.017 0.000 0.7454 0.5255 1 4824 4860 -23.999 0.000 0.7113 0.4781 1 4828 4860 -21.982 0.000 0.7509 0.4781 1 4876 4878 -2.940 0.000 0.7220 0.4759 1 4876 4915 -26.016 0.000 0.7512 0.4759 1 4878 4915 -23.076 0.000 0.7076 0.4730 1 4890 4947 -26.015 0.000 0.7693 0.6209 1 4906 4915 -2.225 0.000 0.7033 0.4443 1 4910 4922 -4.955 0.000 0.7669 0.5433 1 4910 4928 -6.970 0.000 0.7412 0.5433 1 4915 4975 -28.956 0.000 0.7041 0.5040 1 4919 4979 -28.106 0.000 0.7059 0.4243 1 4922 4928 -2.015 0.000 0.8478 0.6697 1 nf_output/PHENOLICSDB.mgf.tsv0000644000000000000000000000000115112225773014633 0ustar rootroot nf_output/clustering/0000755000000000000000000000000015112226012013746 5ustar rootrootnf_output/clustering/clustersummary.tsv0000644000000000000000000006705015112226000017610 0ustar rootrootcluster index number of spectra parent mass precursor charge precursor mass sum(precursor intensity) RTMean 2 2 159.013 1 159.013 2195560.0 41.842749999999995 5 2 161.081 0 161.081 4029860.0 26.842583333333334 8 2 163.039 1 163.039 7780750.0 27.896083333333337 9 6 163.977 1 163.977 30785600.0 23.324024999999995 12 2 164.955 0 164.955 1542580.0 19.356166666666667 22 2 171.019 0 171.019 3144220.0 33.13291666666667 29 7 173.029 1 173.029 19165400.0 38.56504761904762 32 3 174.955 0 174.955 3924140.0 22.926827777777778 40 2 175.096 0 175.096 3265520.0 29.145166666666668 42 5 176.935 0 176.935 3793710.0 29.474400000000003 52 2 180.972 1 180.972 1688740.0 36.886250000000004 54 19 181.049 1 181.049 100852000.0 25.206767807017542 56 2 181.049 1 181.049 10731100.0 16.25541666666667 62 19 181.086 1 181.086 120770000.0 20.43703245614035 67 4 181.987 0 181.987 8054080.0 38.44895833333334 80 4 185.132 0 185.132 6572380.0 6.302995833333333 88 5 190.013 0 190.013 27362100.0 23.62633333333333 90 2 190.013 1 190.013 1656940.0 9.689608333333334 105 2 190.013 0 190.013 14103000.0 27.103 114 3 190.013 1 190.013 2911540.0 40.00405555555556 127 2 190.123 1 190.123 5000300.0 2.98155 128 13 191.019 0 191.019 88459700.0 25.162115384615387 130 3 191.019 0 191.019 18379000.0 24.60722222222222 137 2 192.022 1 192.022 16972800.0 29.191583333333334 138 2 192.022 1 192.022 14641600.0 25.295833333333334 143 3 193.122 1 193.122 13453500.0 4.461647222222222 148 37 194.118 1 194.118 99042500.0 26.17918298198198 153 2 194.154 0 194.154 8175400.0 5.034416666666666 156 35 195.088 0 195.088 80712200.0 26.69357210952381 157 7 195.088 0 195.088 16651200.0 29.018695238095237 163 2 196.003 0 196.003 3624220.0 35.54625 174 5 197.132 0 197.132 10613300.0 9.218003333333334 176 6 198.917 0 198.917 2834090.0 22.546694444444444 189 2 199.075 0 199.075 1994660.0 25.809083333333334 192 2 199.148 0 199.148 3217120.0 4.1315333333333335 205 7 203.059 0 203.059 7638250.0 30.40709523809524 209 3 203.179 1 203.179 4993070.0 11.995583333333334 215 2 204.029 1 204.029 4206860.0 9.628758333333334 255 6 205.122 0 205.122 9002560.0 26.378027777777778 262 4 205.988 0 205.988 6808380.0 30.1285 273 3 208.097 0 208.097 6583550.0 31.793277777777774 274 2 208.131 1 208.131 6252720.0 2.3633333333333333 276 3 209.115 1 209.115 3750330.0 24.255277777777774 291 4 211.133 1 211.133 7133300.0 9.408991666666667 294 2 211.148 0 211.148 5241860.0 5.7938833333333335 298 4 213.127 1 213.127 11969700.0 6.335970833333333 306 3 214.917 0 214.917 3749300.0 21.964582777777775 307 39 215.009 1 215.009 586249000.0 22.325769743589742 322 3 215.179 1 215.179 2892410.0 30.282833333333333 323 25 215.993 0 215.993 356392000.0 23.481217333333333 328 3 215.993 0 215.993 38738000.0 24.13738888888889 335 2 215.993 0 215.993 26234700.0 33.150333333333336 340 2 216.012 1 216.012 26933400.0 27.048916666666667 346 2 216.928 0 216.928 5407000.0 23.118666666666662 357 2 217.154 1 217.154 5879950.0 3.541125 358 3 217.159 1 217.159 17354600.0 7.438522222222222 371 4 219.101 1 219.101 6311940.0 10.571925 375 14 219.174 1 219.174 18363200.0 24.470569047619048 379 8 219.174 1 219.174 9910990.0 19.161227083333333 409 4 219.211 0 219.211 4375030.0 30.492 412 2 220.134 0 220.134 4461570.0 4.5939250000000005 414 13 220.934 0 220.934 26074500.0 26.768230769230772 417 3 220.965 0 220.965 1755800.0 38.135999999999996 423 2 221.081 0 221.081 10039800.0 2.6151916666666666 424 2 221.117 0 221.117 5235800.0 11.848475 429 72 222.112 0 222.112 368038000.0 21.479567136574072 432 3 222.121 0 222.121 22143900.0 2.119063888888889 434 4 222.146 1 222.146 31379800.0 3.1756562500000003 435 78 223.063 1 223.063 527278000.0 22.589942441239316 439 2 223.095 0 223.095 17488900.0 9.623225 444 2 223.148 0 223.148 15532600.0 8.60855 447 2 224.063 0 224.063 18886000.0 36.748999999999995 449 83 224.128 0 224.128 556588000.0 22.696856070281125 450 2 224.137 0 224.137 17451700.0 3.5060083333333334 451 3 224.162 0 224.162 27672000.0 4.490544444444445 453 2 224.176 0 224.176 25831500.0 3.7358916666666673 456 33 225.043 0 225.043 196357000.0 24.96591616161616 459 67 225.091 0 225.091 314264000.0 21.313764601990048 461 6 225.109 0 225.109 11173500.0 30.19725 462 2 225.112 0 225.112 12452500.0 3.44125 464 4 225.159 0 225.159 57551500.0 2.4106375 465 4 225.164 0 225.164 34787700.0 8.491620833333334 467 3 226.18 0 226.18 13998700.0 4.450166666666667 468 22 226.951 0 226.951 104468000.0 23.104540151515153 475 2 227.106 0 227.106 14789300.0 25.81425 478 5 227.143 0 227.143 19911700.0 7.131829999999999 483 3 227.179 1 227.179 5403390.0 9.324905555555555 534 2 229.049 0 229.049 5748230.0 1.0675258333333333 535 5 229.05 0 229.05 9816260.0 30.329633333333334 553 2 232.928 0 232.928 5817050.0 16.493630833333334 559 3 233.153 0 233.153 11055700.0 2.923465 562 3 233.226 0 233.226 3049480.0 30.525611111111107 571 2 235.096 0 235.096 9831080.0 1.0825150000000001 574 4 235.133 0 235.133 5721070.0 22.319541666666666 576 2 235.144 0 235.144 8491400.0 2.9531416666666668 578 6 235.169 0 235.169 4772120.0 30.288833333333333 583 2 235.169 0 235.169 1933390.0 22.3825 584 16 235.169 0 235.169 16053200.0 28.37135 598 2 235.169 0 235.169 3023090.0 7.331341666666667 633 5 236.172 0 236.172 43845000.0 5.029623333333333 634 2 236.201 0 236.201 14668900.0 8.113291666666665 635 66 237.079 1 237.079 376801000.0 23.370604217171717 636 3 237.112 0 237.112 23339100.0 6.722671666666668 638 24 237.148 0 237.148 145938000.0 24.121474305555555 642 2 238.078 0 238.078 25585800.0 18.20025 651 3 239.136 0 239.136 10049700.0 3.151616666666667 653 5 239.143 1 239.143 12479500.0 8.535123333333335 698 2 241.049 0 241.049 9391320.0 1.0363725 704 4 241.158 1 241.158 6967340.0 6.750533333333333 740 7 243.21 1 243.21 6765580.0 30.239738095238096 748 2 245.128 0 245.128 4997740.0 1.5034325 752 2 245.226 1 245.226 2080120.0 22.822333333333333 760 3 246.944 0 246.944 3320720.0 21.88481333333333 766 2 247.144 1 247.144 7259870.0 2.817031666666667 769 3 247.242 0 247.242 2586220.0 30.33055555555556 771 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11.990983333333332 1382 3 295.263 0 295.263 33052800.0 24.42822222222222 1423 2 299.061 1 299.061 4907950.0 18.72464325 1431 2 299.061 1 299.061 4033630.0 4.602166666666667 1444 2 299.149 1 299.149 3509410.0 7.92715 1448 8 299.2 1 299.2 21102100.0 5.96824375 1449 2 299.201 0 299.201 2746840.0 9.646725 1451 2 299.257 0 299.257 1671310.0 26.24025 1452 2 299.294 0 299.294 2246100.0 27.22908333333333 1461 2 301.07 1 301.07 13253400.0 1.0310675 1548 2 304.284 1 304.284 3080060.0 10.195125 1565 3 307.19 1 307.19 2294150.0 10.625766666666669 1568 6 307.224 1 307.224 7706550.0 21.857944444444442 1650 9 311.169 1 311.169 19184200.0 10.850237037037038 1665 2 313.045 1 313.045 2894760.0 9.650408333333333 1670 17 313.273 0 313.273 30099300.0 27.469313725490196 1721 2 315.195 0 315.195 2400770.0 1.7572666666666668 1726 2 315.264 1 315.264 4027540.0 4.189041666666666 1734 2 316.948 1 316.948 788428.0 5.101283333333333 1738 2 316.948 1 316.948 1727540.0 37.22208333333333 1739 7 316.948 1 316.948 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14.069233333333333 1979 2 335.221 1 335.221 9445950.0 5.350508333333334 1982 3 335.255 1 335.255 5951090.0 26.611777777777778 1999 2 337.201 1 337.201 3500810.0 9.9394 2020 2 339.25 0 339.25 2284250.0 21.802 2032 2 341.196 0 341.196 2148290.0 6.327591666666667 2040 9 341.268 0 341.268 10956200.0 27.561055555555555 2041 5 341.268 0 341.268 6632970.0 29.83466666666667 2042 2 341.268 0 341.268 2101290.0 29.278416666666665 2051 2 341.305 0 341.305 3097440.0 25.596833333333336 2055 2 342.242 0 342.242 17717200.0 12.749525000000002 2064 49 343.339 1 343.339 504237000.0 22.937252040816325 2102 2 349.07 1 349.07 4838330.0 3.0656433333333335 2109 2 349.2 1 349.2 3974070.0 9.561483333333332 2117 3 350.892 0 350.892 3312210.0 32.50066666666667 2120 3 350.892 0 350.892 2974010.0 30.9675 2140 2 353.201 1 353.201 2157460.0 1.0396941666666666 2168 3 354.204 1 354.204 4277740.0 10.41895 2169 2 354.204 0 354.204 3665470.0 5.630908333333334 2170 2 354.24 0 354.24 11878400.0 12.882225 2171 2 354.925 1 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36.78066666666667 4287950.0 9 input_spectra/FR3_Pos.mzML 2028 2341 163.976 1 3.8020666666666667 5168580.0 9 input_spectra/FR3_Pos.mzML 2627 3115 163.976 1 5.31705 4547600.0 9 input_spectra/FR3_Pos.mzML 6051 7537 163.976 0 13.963533333333334 4890550.0 9 input_spectra/FR3_Pos.mzML 13017 17307 163.977 1 35.256499999999996 5974790.0 9 input_spectra/FR3_Pos.mzML 13837 18966 163.977 1 40.29983333333333 5321410.0 9 input_spectra/FR3_Pos.mzML 13988 19287 163.977 1 41.305166666666665 4882640.0 12 input_spectra/White_Pos.mzML 763 3744 164.955 0 14.455333333333334 783015.0 12 input_spectra/White_Pos.mzML 1180 6196 164.955 0 24.257 759568.0 22 input_spectra/White_Pos.mzML 1452 7730 171.019 0 30.351166666666664 1403160.0 22 input_spectra/White_Pos.mzML 1725 9139 171.019 1 35.91466666666667 1741050.0 29 input_spectra/FR3_Pos.mzML 12949 17166 173.029 1 34.821333333333335 2891420.0 29 input_spectra/FR3_Pos.mzML 13040 17340 173.029 1 35.329166666666666 3364510.0 29 input_spectra/FR3_Pos.mzML 13296 17845 173.029 1 36.838499999999996 2986980.0 29 input_spectra/FR3_Pos.mzML 13537 18339 173.029 1 38.347833333333334 2757400.0 29 input_spectra/FR3_Pos.mzML 13852 18991 173.029 1 40.3645 2372720.0 29 input_spectra/FR3_Pos.mzML 14082 19476 173.029 1 41.8765 2276590.0 29 input_spectra/FR3_Pos.mzML 14153 19634 173.029 1 42.377500000000005 2515740.0 32 input_spectra/White_Pos.mzML 588 2848 174.955 0 10.95915 573079.0 32 input_spectra/White_Pos.mzML 1332 7052 174.955 0 27.646166666666666 1672200.0 32 input_spectra/White_Pos.mzML 1440 7684 174.955 0 30.175166666666666 1678860.0 40 input_spectra/FR3_Pos.mzML 10094 13519 175.096 0 27.820333333333334 1268830.0 40 input_spectra/FR3_Pos.mzML 11289 14994 175.096 0 30.470000000000002 1996690.0 42 input_spectra/White_Pos.mzML 1266 6673 176.935 0 26.136666666666667 852995.0 42 input_spectra/White_Pos.mzML 1398 7434 176.935 0 29.169 755584.0 42 input_spectra/White_Pos.mzML 1441 7687 176.934 0 30.186500000000002 744934.0 42 input_spectra/White_Pos.mzML 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1858 input_spectra/FR3_Pos.mzML 2405 2805 327.008 0 4.64495 779253.0 1858 input_spectra/FR3_Pos.mzML 2795 3334 327.008 0 5.751616666666666 1167650.0 1858 input_spectra/FR3_Pos.mzML 3036 3648 327.008 0 6.36465 1268030.0 1858 input_spectra/FR3_Pos.mzML 3258 3923 327.008 0 6.871466666666667 1964780.0 1858 input_spectra/FR3_Pos.mzML 3479 4201 327.008 0 7.394966666666666 929830.0 1858 input_spectra/FR3_Pos.mzML 3661 4453 327.008 0 7.93785 836121.0 1858 input_spectra/FR3_Pos.mzML 3931 4775 327.008 0 8.489116666666666 876728.0 1858 input_spectra/FR3_Pos.mzML 4375 5326 327.008 0 9.509733333333333 1383710.0 1858 input_spectra/FR3_Pos.mzML 4668 5679 327.008 0 10.132116666666667 1911540.0 1858 input_spectra/FR3_Pos.mzML 4859 5933 327.008 0 10.649133333333333 997253.0 1858 input_spectra/FR3_Pos.mzML 5100 6224 327.008 0 11.159166666666666 1080260.0 1858 input_spectra/FR3_Pos.mzML 5376 6592 327.008 0 11.9091 775331.0 1858 input_spectra/FR3_Pos.mzML 5580 6864 327.008 0 12.46345 903920.0 1858 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22.39816666666667 5884040.0 1867 input_spectra/FR3_Pos.mzML 8480 11250 327.289 0 22.901833333333332 1961510.0 1867 input_spectra/FR3_Pos.mzML 8623 11465 327.289 0 23.4085 1855930.0 1867 input_spectra/FR3_Pos.mzML 8855 11794 327.289 0 24.129 1510480.0 1867 input_spectra/FR3_Pos.mzML 9277 12425 327.289 0 25.601333333333333 1515970.0 1867 input_spectra/FR3_Pos.mzML 9625 12908 327.289 0 26.630666666666666 2682130.0 1873 input_spectra/White_Pos.mzML 506 2399 328.88 0 9.197666666666667 509071.0 1873 input_spectra/White_Pos.mzML 530 2528 328.88 0 9.699533333333333 548753.0 1873 input_spectra/White_Pos.mzML 582 2788 328.88 0 10.7055 495062.0 1873 input_spectra/White_Pos.mzML 605 2916 328.88 0 11.208016666666667 562319.0 1873 input_spectra/White_Pos.mzML 631 3046 328.88 0 11.714066666666668 500261.0 1873 input_spectra/White_Pos.mzML 657 3175 328.88 0 12.2166 442966.0 1873 input_spectra/White_Pos.mzML 681 3304 328.88 0 12.72185 550140.0 1873 input_spectra/White_Pos.mzML 706 3433 328.88 0 13.227733333333333 520560.0 1873 input_spectra/White_Pos.mzML 756 3689 328.88 0 14.230933333333333 540120.0 1873 input_spectra/White_Pos.mzML 779 3818 328.88 0 14.7355 615838.0 1873 input_spectra/White_Pos.mzML 828 4077 328.88 0 15.764733333333334 481754.0 1873 input_spectra/White_Pos.mzML 849 4203 328.88 0 16.267233333333333 563333.0 1873 input_spectra/White_Pos.mzML 872 4332 328.88 0 16.782500000000002 476576.0 1873 input_spectra/White_Pos.mzML 893 4458 328.88 0 17.293 452410.0 1929 input_spectra/FR3_Pos.mzML 3485 4212 331.06 0 7.426866666666667 898798.0 1929 input_spectra/FR3_Pos.mzML 4499 5486 331.06 1 9.82595 1388840.0 1929 input_spectra/FR3_Pos.mzML 5074 6189 331.06 1 11.089 692902.0 1929 input_spectra/FR3_Pos.mzML 5347 6550 331.06 0 11.815333333333333 791215.0 1937 input_spectra/FR3_Pos.mzML 3301 3973 331.19 0 6.955416666666666 1022310.0 1937 input_spectra/FR3_Pos.mzML 4606 5608 331.19 0 10.018083333333333 1752340.0 1955 input_spectra/FR3_Pos.mzML 11375 15090 333.166 0 30.616 665474.0 1955 input_spectra/FR3_Pos.mzML 11777 15537 333.167 0 31.290666666666667 603106.0 1959 input_spectra/FR3_Pos.mzML 5998 7465 333.167 1 13.815016666666667 951536.0 1959 input_spectra/FR3_Pos.mzML 6139 7678 333.167 1 14.323450000000001 1136990.0 1979 input_spectra/FR3_Pos.mzML 1315 1482 335.221 1 2.30615 1862350.0 1979 input_spectra/FR3_Pos.mzML 3889 4723 335.221 0 8.394866666666667 7583600.0 1982 input_spectra/FR3_Pos.mzML 8736 11616 335.255 1 23.71516666666667 4357150.0 1982 input_spectra/FR3_Pos.mzML 9665 12964 335.255 1 26.750166666666665 905861.0 1982 input_spectra/FR3_Pos.mzML 10738 14341 335.255 1 29.37 688080.0 1999 input_spectra/FR3_Pos.mzML 4159 5073 337.2 1 9.0864 1651340.0 1999 input_spectra/FR3_Pos.mzML 4931 6018 337.201 1 10.792399999999999 1849470.0 2020 input_spectra/FR3_Pos.mzML 8079 10661 339.25 0 21.546666666666667 939420.0 2020 input_spectra/FR3_Pos.mzML 8237 10888 339.25 1 22.057333333333336 1344830.0 2032 input_spectra/FR3_Pos.mzML 2869 3431 341.196 0 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IONS SCANS=1320 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1321 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1322 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1323 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1324 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1325 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1326 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1327 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1328 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1329 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1330 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1331 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1332 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1333 PEPMASS=0.0 CHARGE=0 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55.019001 57.231998 69.023003 347.625 70.024002 36.837002 90.976997 123.686996 97.665001 309.09201 113.588997 40.456001 164.921005 307.390015 165.253006 181.561005 183.061996 139.514999 226.891998 54.438 230.406998 63.372002 239.070007 187.182999 END IONS BEGIN IONS SCANS=1361 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1362 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1363 PEPMASS=295.18799 CHARGE=1 COLLISION_ENERGY=0.0 54.511002 64.454002 69.024002 505.695007 82.156998 37.117001 83.546997 48.609001 97.665001 472.984985 103.886002 47.68 163.809006 49.550999 164.921005 589.955017 165.261002 111.175003 210.707001 72.778999 END IONS BEGIN IONS SCANS=1364 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1365 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1366 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1367 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1368 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50.458 55.231998 71.086998 325.636993 93.070999 163.651001 95.067001 125.355003 99.081001 49.644001 107.085999 46.714001 151.112 233.820007 164.919998 210.177002 165.233002 234.018005 226.891998 62.141998 235.850998 48.236 239.044998 83.084 240.029007 32.627998 267.040009 122.526001 END IONS BEGIN IONS SCANS=1382 PEPMASS=295.263 CHARGE=0 COLLISION_ENERGY=0.0 54.731998 54.533001 68.623001 218.516998 69.025002 136.893997 85.606003 48.965 90.977997 227.992004 97.665001 588.422974 162.681 44.707001 164.919998 765.525024 165.255005 378.397003 207.098999 312.51001 END IONS BEGIN IONS SCANS=1383 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1384 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1385 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1386 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1387 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1388 PEPMASS=0.0 CHARGE=0 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70.130997 40.799999 79.584999 42.335999 97.945999 50.144001 98.985001 516.499023 101.487 46.511002 138.574997 49.874001 164.966003 31.049 165.289993 139.102005 184.899994 33.438 215.070007 232.839005 227.033997 308.794006 247.022995 238.139008 END IONS BEGIN IONS SCANS=1807 PEPMASS=321.07501 CHARGE=0 COLLISION_ENERGY=0.0 68.225998 45.382999 95.013 584.744995 96.016998 3.641 97.665001 24.326 98.985001 35.278 137.022995 57.966999 165.302002 14.802 179.115005 9.833 184.059998 19.724001 185.059998 66.345001 251.070007 33.639999 253.048996 242.507004 271.059998 800.71698 272.062988 43.792 END IONS BEGIN IONS SCANS=1808 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1809 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1810 PEPMASS=321.23999 CHARGE=1 COLLISION_ENERGY=0.0 58.160999 78.040001 64.752998 53.174999 69.402 177.287994 84.960999 400.652008 97.665001 305.872986 98.985001 779.286011 124.906998 71.633003 165.255005 264.173004 184.889008 202.893005 185.429993 45.604 224.781998 55.48 237.082001 47.522999 244.360992 46.904999 246.028 45.084 251.095001 190.093002 255.376007 55.117001 END IONS BEGIN IONS SCANS=1811 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1812 PEPMASS=321.242 CHARGE=0 COLLISION_ENERGY=0.0 60.681999 67.902 69.772003 164.723999 75.928001 56.411999 83.777 51.271 97.666 567.708008 98.985001 525.620972 159.630005 63.358002 165.289001 225.867004 178.007004 43.780998 183.063004 118.889 188.815002 69.306999 END IONS BEGIN IONS SCANS=1813 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1814 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1815 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1816 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1817 PEPMASS=322.914 CHARGE=0 COLLISION_ENERGY=0.0 50.265999 57.268002 51.967999 73.183998 54.616001 92.308998 68.857002 5960.894043 78.957001 11698.570312 97.675003 5095.466797 127.068001 16.936001 153.615997 4.099 165.113998 2373.125977 167.740997 3.793 186.938004 6330.708984 192.397003 15.795 271.963013 0.375 278.175995 0.549 END IONS BEGIN IONS SCANS=1818 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1819 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1820 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1821 PEPMASS=322.914 CHARGE=1 COLLISION_ENERGY=0.0 58.748001 59.181999 68.861 493.807007 81.858002 44.605999 96.958 59.057999 97.676003 388.502991 165.149002 240.667999 168.893005 44.605 182.048996 40.488998 186.938004 420.494995 229.723999 51.349998 END IONS BEGIN IONS SCANS=1822 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1823 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1824 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1825 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1826 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1827 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1828 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1829 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1830 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1831 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1832 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1833 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1834 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1835 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1836 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1837 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1838 PEPMASS=323.185 CHARGE=0 COLLISION_ENERGY=0.0 53.542 70.669998 68.362999 224.477997 83.050003 186.154007 97.665001 753.997986 98.985001 334.018005 107.050003 438.717987 131.085999 140.942001 165.287003 302.006989 183.195007 43.416 186.298004 47.827 201.285004 50.577 206.919998 36.660999 219.102997 64.233002 END IONS BEGIN IONS SCANS=1839 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1840 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1841 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1842 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1843 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1844 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1845 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1846 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1847 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1848 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1849 PEPMASS=325.23499 CHARGE=0 COLLISION_ENERGY=0.0 69.674004 27.139 75.027 963.177002 83.364998 12.162 93.037003 874.637024 97.664001 11.539 107.053001 45.768002 165.25 32.987 209.169006 10.654 END IONS BEGIN IONS SCANS=1850 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1851 PEPMASS=325.29199 CHARGE=1 COLLISION_ENERGY=0.0 68.874001 1353.04895 70.007004 435.677002 75.027 33044.539062 93.037003 32858.5 97.665001 2235.958008 107.053001 1171.641968 157.766998 0.099 165.261002 1618.332031 173.188004 0.093 184.056 0.102 186.647003 0.091 230.033997 0.098 243.130997 0.094 262.299011 0.062 297.260986 8.377 END IONS BEGIN IONS SCANS=1852 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1853 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1854 PEPMASS=326.20901 CHARGE=0 COLLISION_ENERGY=0.0 68.575996 56.070999 69.264 30.091 75.026001 1199.534058 76.026001 64.957001 93.037003 1219.396973 97.667 108.019997 130.050003 93.556999 147.076004 29.645 165.285004 84.578003 194.158997 10.995 220.212997 10.634 254.520996 10.996 END IONS BEGIN IONS SCANS=1855 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1856 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1857 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1858 PEPMASS=327.008 CHARGE=0 COLLISION_ENERGY=0.0 68.255997 1092.510986 75.027 7164.180176 76.027 1446.166992 93.037003 7532.824219 94.037003 989.309021 97.665001 2151.01709 159.108002 3.828 164.921005 2959.322998 165.281006 2012.574951 172.503006 6.433 230.850006 6.341 233.035995 177.598007 243.085999 13.532 259.472992 5.077 267.040985 3.131 295.035004 1154.639038 END IONS BEGIN IONS SCANS=1859 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1860 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1861 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1862 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1863 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1864 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1865 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1866 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1867 PEPMASS=327.289 CHARGE=0 COLLISION_ENERGY=0.0 69.070999 752.35199 75.027 947.723022 83.085999 655.205994 93.037003 1086.984009 95.078003 518.632019 97.666 594.088989 161.132004 50.333 164.921005 783.166992 165.255997 189.244995 183.505005 15.399 233.035995 60.251999 240.802994 14.126 241.578995 12.088 248.503006 15.504 251.218002 13.937 END IONS BEGIN IONS SCANS=1868 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1869 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1870 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1871 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1872 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1873 PEPMASS=328.88 CHARGE=0 COLLISION_ENERGY=0.0 58.223 96.944 63.622002 45.185001 68.384003 449.585999 68.830002 2544.422119 78.957001 239.878998 97.675003 2343.906982 131.468994 38.874001 144.966995 9.13 149.970993 9.911 165.112 1182.453003 197.389008 5.397 217.154007 8.262 260.891998 6615.397949 270.291992 5.542 285.625 5.494 296.889008 5.299 298.071014 5.247 END IONS BEGIN IONS SCANS=1874 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1875 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1876 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1877 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1878 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1879 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1880 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1881 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1882 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1883 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1884 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1885 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1886 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1887 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1888 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1889 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1890 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1891 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1892 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1893 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1894 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1895 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1896 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1897 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1898 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1899 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1900 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1901 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1902 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1903 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1904 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1905 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1906 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1907 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1908 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1909 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1910 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1911 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1912 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1913 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1914 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1915 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1916 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1917 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1918 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1919 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1920 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1921 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1922 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1923 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1924 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1925 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1926 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1927 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1928 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1929 PEPMASS=331.06 CHARGE=0 COLLISION_ENERGY=0.0 50.088001 77.403999 58.377998 23.462 67.540001 26.077 68.425003 293.358002 68.869003 200.276001 97.666 396.496002 124.143997 23.094 145.089996 22.532 151.766006 20.51 165.281006 247.804993 193.395996 17.080999 216.718002 15.541 247.100006 173.589996 260.940002 23.715 275.070007 2123.672119 276.212006 23.791 291.063995 56.087002 END IONS BEGIN IONS SCANS=1930 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1931 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1932 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1933 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1934 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1935 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1936 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1937 PEPMASS=331.19 CHARGE=0 COLLISION_ENERGY=0.0 67.055 144.848007 70.530998 125.985001 79.055 116.130997 91.044998 180.783997 95.075996 208.494995 121.065002 261.454987 137.059998 99.712997 165.285995 275.04599 171.080002 27.895 186.037003 23.472 245.916 88.416 275.070007 313.230988 END IONS BEGIN IONS SCANS=1938 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1939 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1940 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1941 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1942 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1943 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1944 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1945 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1946 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1947 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1948 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1949 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1950 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1951 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1952 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1953 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1954 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1955 PEPMASS=333.16699 CHARGE=0 COLLISION_ENERGY=0.0 50.683998 78.022003 56.165001 58.752998 61.382999 117.612 69.714996 378.230988 80.603996 63.472 97.663002 301.424011 130.408997 52.916 165.248993 349.035004 168.649994 65.859001 233.078003 364.77301 END IONS BEGIN IONS SCANS=1956 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1957 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1958 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1959 PEPMASS=333.16699 CHARGE=1 COLLISION_ENERGY=0.0 50.509998 24.683001 58.066002 72.977997 69.990997 113.903 89.661003 51.513 91.055 458.050995 97.665001 66.473999 149.783005 48.432999 165.279999 262.536987 166.917999 52.662998 181.464005 24.259001 224.485001 56.251999 233.078003 281.725006 240.268997 279.056 241.283005 84.580002 END IONS BEGIN IONS SCANS=1960 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1961 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1962 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1963 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1964 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1965 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1966 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1967 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1968 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1969 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1970 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1971 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1972 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1973 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1974 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1975 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1976 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1977 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1978 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1979 PEPMASS=335.22101 CHARGE=1 COLLISION_ENERGY=0.0 56.433998 62.717999 68.542 314.747009 68.833 326.188995 84.593002 61.980999 91.5 68.322998 97.665001 568.614014 165.289993 222.634995 190.852005 57.765999 196.005005 70.513 216.451996 41.348999 285.072998 114.255997 END IONS BEGIN IONS SCANS=1980 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1981 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1982 PEPMASS=335.255 CHARGE=1 COLLISION_ENERGY=0.0 68.399002 267.566986 68.954002 143.701996 72.647003 66.442001 81.147003 65.093002 90.976997 433.902008 97.666 1375.411987 142.505997 74.793999 154.063995 54.084999 159.703003 76.223999 165.251999 83.611 END IONS BEGIN IONS SCANS=1983 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1984 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1985 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1986 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1987 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1988 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1989 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1990 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1991 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1992 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1993 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1994 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1995 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1996 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1997 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1998 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1999 PEPMASS=337.20099 CHARGE=1 COLLISION_ENERGY=0.0 68.405998 464.071014 79.055 174.059006 81.070999 163.662003 83.050003 222.783997 97.666 300.730988 107.049004 142.031998 145.100998 39.949001 159.080994 42.500999 165.281998 134.343994 177.091003 105.544998 207.117004 41.515999 223.149002 45.292 251.141998 40.159 269.042999 47.514999 END IONS BEGIN IONS SCANS=2000 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2001 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2002 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2003 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2004 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2005 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2006 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2007 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2008 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2009 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2010 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2011 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2012 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2013 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2014 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2015 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2016 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2017 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2018 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2019 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2020 PEPMASS=339.25 CHARGE=0 COLLISION_ENERGY=0.0 57.450001 65.324997 69.823997 159.589005 73.446999 80.994003 91.622002 82.931 97.665001 735.012024 99.221001 81.774002 140.968994 354.42099 165.255005 297.871002 END IONS BEGIN IONS SCANS=2021 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2022 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2023 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2024 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2025 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2026 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2027 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2028 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2029 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2030 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2031 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2032 PEPMASS=341.19601 CHARGE=0 COLLISION_ENERGY=0.0 57.070999 267.020996 68.316002 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29.056 END IONS BEGIN IONS SCANS=2041 PEPMASS=341.26801 CHARGE=0 COLLISION_ENERGY=0.0 57.070999 684.385986 68.257004 538.952026 68.973 198.550003 71.085999 550.190979 91.057999 439.307007 97.666 1167.829956 132.044006 138.436996 150.054993 191.860992 165.253006 539.317017 192.376999 78.277 207.869003 43.783001 217.960999 19.684999 231.246002 23.039 240.651993 24.278999 END IONS BEGIN IONS SCANS=2042 PEPMASS=341.26801 CHARGE=0 COLLISION_ENERGY=0.0 57.070999 256.654999 70.467003 97.136002 71.086998 372.036987 73.031998 224.514008 80.948997 132.209 91.057999 237.688004 158.514999 62.258999 165.253998 307.773987 173.634995 84.058998 176.389999 72.505997 END IONS BEGIN IONS SCANS=2043 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2044 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2045 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2046 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2047 PEPMASS=0.0 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450.420013 181.100998 39.018002 183.117004 179.468002 187.112 30.469999 197.117004 109.337997 239.143005 166.259995 251.141998 25.797001 263.144012 28.83 265.15799 35.985001 277.15799 34.466999 303.174011 21.674 347.200989 15.408 385.221008 17.58 401.976013 24.981001 403.223999 13.458 END IONS BEGIN IONS SCANS=3035 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3036 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3037 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3038 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3039 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3040 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3041 PEPMASS=464.85501 CHARGE=0 COLLISION_ENERGY=0.0 50.787998 43.243999 51.101002 44.000999 56.452 135.098999 68.374001 2683.012939 78.957001 3934.51709 97.675003 1937.599976 140.184998 7.517 165.113007 1037.927002 171.201004 39.573002 172.968994 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247.666 9.495 266.282013 7.708 269.098999 412.020996 292.479004 22.011999 335.187988 19.061001 363.175995 12.797 373.161987 45.057999 393.238007 60.435001 411.252014 163.485001 421.218994 997.377014 422.221008 58.909 443.330994 12.664 END IONS BEGIN IONS SCANS=3256 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3257 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3258 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3259 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3260 PEPMASS=499.26901 CHARGE=1 COLLISION_ENERGY=0.0 68.210999 530.85199 70.130997 104.028999 81.050003 126.445999 97.664001 458.868011 119.085999 96.333 131.085999 196.091003 157.100998 63.372002 165.287003 64.064003 197.132996 54.501999 229.746994 39.580002 231.791 45.116001 272.618011 55.846001 END IONS BEGIN IONS SCANS=3261 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3262 PEPMASS=499.28799 CHARGE=0 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159.080994 128.725006 165.276993 126.471001 221.132996 170.774994 223.130997 102.846001 224.128998 43.373001 273.162994 76.542 287.178986 32.186001 291.173004 29.976 315.175995 39.973999 331.135986 21.792999 357.222992 18.829 427.225006 25.423 END IONS BEGIN IONS SCANS=3535 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3536 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3537 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3538 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3539 PEPMASS=546.40002 CHARGE=1 COLLISION_ENERGY=0.0 54.088001 73.763 89.059998 452.519989 97.224998 73.723 97.666 86.568001 121.065002 252.070007 133.085007 91.967003 165.25 264.640991 182.177994 63.804001 208.253998 72.352997 209.488007 48.91 216.936996 93.806999 259.002014 98.016998 END IONS BEGIN IONS SCANS=3540 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3541 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END 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269.091003 11.326 291.138 70.551003 295.096985 55.161999 319.132996 465.278992 347.200012 56.756001 351.158997 144.584 375.195007 912.104004 376.200012 53.812 407.221985 62.352001 411.325989 25.877001 431.257996 218.766998 432.269012 17.888 449.65799 12.922 463.282013 18.177999 487.321014 7.645 END IONS BEGIN IONS SCANS=3553 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3554 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3555 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3556 PEPMASS=547.54498 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 334.746002 69.070999 185.817001 81.070999 368.502014 83.085999 233.302994 95.085999 384.049988 97.666 487.924011 165.25 217.328003 191.069 38.479 222.041 59.587002 230.169006 30.913 233.154999 56.011002 259.131989 45.484001 277.143005 149.768005 END IONS BEGIN IONS SCANS=3557 PEPMASS=548.50299 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 592.067017 69.070999 409.106995 71.086998 175.871994 81.070999 652.062012 83.085999 409.569 95.085999 667.351013 164.039993 17.768999 165.253006 239.229004 197.350006 17.226999 211.028 211.617004 225.175995 19.311001 227.022003 612.013 264.268005 82.592003 299.061005 12.808 303.066986 13.187 330.093994 60.794998 330.908997 15.826 337.441986 19.462999 341.882996 11.448 412.347992 19.125 430.154999 15.543 430.984985 15.676 466.733002 21.368 477.898987 17.636999 END IONS BEGIN IONS SCANS=3558 PEPMASS=548.85901 CHARGE=1 COLLISION_ENERGY=0.0 52.547001 35.464001 56.240002 23.046 59.166 61.988998 68.248001 2004.23999 71.422997 11.195 97.675003 1582.698975 126.545998 10.661 128.216995 10.431 151.425003 28.243 165.139999 478.911987 204.061005 8.683 205.776001 9.856 225.438004 11.202 262.871002 44.297001 276.908997 1683.105957 294.919006 156.520004 329.028992 10.075 338.911011 13.22 344.895996 1583.973999 365.765991 10.655 422.15799 8.981 END IONS BEGIN IONS SCANS=3559 PEPMASS=548.85901 CHARGE=1 COLLISION_ENERGY=0.0 52.611 23.427 53.592999 19.780001 61.362999 16.516001 68.245003 1029.405029 97.676003 764.151001 123.503998 24.688999 125.648003 24.415001 165.117996 265.345001 176.147995 19.612 185.399994 24.677999 242.087006 13.005 251.789001 17.201 255.804993 14.048 276.907013 851.189026 294.919006 27.229 305.872009 18.031 344.894989 709.398987 439.453003 17.701 479.018005 16.594999 END IONS BEGIN IONS SCANS=3560 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3561 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3562 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3563 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3564 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3565 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3566 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3567 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3568 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3569 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3570 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3571 PEPMASS=548.85901 CHARGE=1 COLLISION_ENERGY=0.0 62.485001 34.048 68.247002 187.533997 68.884003 116.603996 85.383003 25.233999 97.675003 354.766998 143.677994 22.209999 158.061996 20.860001 165.104004 105.884003 166.395996 27.15 187.136002 23.902 276.90799 396.670013 294.919006 112.901001 305.837006 28.072001 344.895996 520.195007 END IONS BEGIN IONS SCANS=3572 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3573 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3574 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3575 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3576 PEPMASS=548.85901 CHARGE=1 COLLISION_ENERGY=0.0 51.692001 28.254999 67.758003 22.580999 68.25 432.641998 87.085999 21.181 97.675003 340.196014 119.593002 20.629999 144.207001 18.747 164.815994 19.135 165.149002 99.179001 199.636993 19.635 216.108002 21.013 218.410004 18.582001 226.462997 19.177999 276.90799 385.946014 294.917999 68.431999 344.895996 445.627014 END IONS BEGIN IONS SCANS=3577 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3578 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3579 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3580 PEPMASS=548.85901 CHARGE=1 COLLISION_ENERGY=0.0 53.327999 26.275 54.528999 21.58 55.736 16.514999 68.250999 1384.640015 68.427002 17.172001 97.675003 1017.471985 114.766998 11.965 160.313995 11.278 162.925995 11.661 165.147003 356.221008 217.164001 12.384 237.714996 12.842 259.311005 13.234 276.90799 1283.977051 285.638 14.864 294.917999 107.778 316.717987 16.065001 344.894989 1297.597046 351.540985 14.013 377.726013 13.546 393.828003 14.031 416.182007 11.264 END IONS BEGIN IONS SCANS=3581 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3582 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3583 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3584 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3585 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3586 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3587 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3588 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3589 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3590 PEPMASS=549.32098 CHARGE=1 COLLISION_ENERGY=0.0 68.317001 278.391998 79.055 277.966003 81.046997 287.135986 93.070999 166.095001 97.666 578.97998 165.289001 108.182999 169.100998 47.750999 181.100998 103.667 195.117004 132.968994 238.007996 99.476997 241.184006 32.130001 265.15799 33.688 287.001007 29.01 305.152008 19.889 309.980011 22.811001 357.009003 227.819 420.411011 18.910999 END IONS BEGIN IONS SCANS=3591 PEPMASS=549.36401 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 349.484985 69.070999 62.098999 71.086998 192.904999 83.085999 247.360992 93.037003 352.389008 95.085999 300.513 165.251999 55.992001 180.766006 11.314 181.082993 49.525002 211.026993 231.679001 227.022003 596.263 229.001007 118.517998 243.016998 76.514 287.468994 9.119 299.061005 89.288002 353.990997 11.922 359.372986 18.813 376.200989 15.94 396.966003 12.143 432.830994 11.191 END IONS BEGIN IONS SCANS=3592 PEPMASS=549.45099 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 252.895004 69.070999 85.963997 71.086998 171.531006 81.070999 253.360992 93.037003 77.992996 95.085999 278.359985 165.251999 16.236 181.084 38.266998 211.026993 158.470993 227.022003 344.524994 229.001999 67.149002 241.039001 17.431 264.269989 29.275999 282.700012 15.591 299.061005 28.816999 END IONS BEGIN IONS SCANS=3593 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3594 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3595 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3596 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3597 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3598 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3599 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3600 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3601 PEPMASS=551.33698 CHARGE=1 COLLISION_ENERGY=0.0 68.294998 400.391998 79.055 220.078003 81.040001 632.120972 93.070999 307.946014 97.666 732.617004 105.07 413.033997 143.085999 114.223999 165.281006 432.657013 191.292007 43.714001 209.132004 38.092999 219.119003 49.411999 223.147995 42.405998 265.158997 41.244999 277.157013 63.183998 END IONS BEGIN IONS SCANS=3602 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3603 PEPMASS=551.44299 CHARGE=0 COLLISION_ENERGY=0.0 57.070999 341.856995 71.086998 293.540985 81.070999 176.766998 85.101997 175.311996 95.085999 268.941986 109.101997 165.593002 137.132004 11.045 165.253998 29.653 176.197006 7.49 192.737 7.335 227.020996 4.913 229.018997 25.287001 283.022003 209.970001 284.031006 11.097 285.040985 74.829002 299.023987 9.321 327.076996 12.725 379.356995 8.197 383.140015 67.209 423.855988 4.414 439.203003 82.042999 440.89801 4.99 END IONS BEGIN IONS SCANS=3604 PEPMASS=551.50299 CHARGE=0 COLLISION_ENERGY=0.0 57.070999 652.359009 71.086998 523.973022 81.070999 320.950989 85.101997 349.06601 95.085999 516.630005 109.101997 301.621002 155.850998 2.123 162.671005 5.622 165.251007 52.333 192.399994 4.91 228.022995 3.018 229.018997 35.647999 239.237 4.727 283.022003 317.332001 285.040985 148.735001 299.024994 58.554001 327.076996 97.468002 383.140015 243.162994 384.143005 9.007 439.203003 244.589996 440.204987 7.547 478.747009 6.556 495.265991 78.114998 END IONS BEGIN IONS SCANS=3605 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3606 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3607 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3608 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3609 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3610 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3611 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3612 PEPMASS=553.31598 CHARGE=1 COLLISION_ENERGY=0.0 51.613998 87.515999 68.533997 144.970001 81.052002 491.171997 97.665001 166.559006 105.070999 99.072998 107.085999 206.337997 165.289993 290.48999 183.117004 69.987999 211.110992 52.43 END IONS BEGIN IONS SCANS=3613 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3614 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3615 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3616 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3617 PEPMASS=553.45898 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 1610.196045 71.086998 1107.238037 81.070999 697.690979 83.085999 256.453003 85.101997 474.083008 95.085999 975.909973 157.389999 29.485001 165.255005 566.77301 182.451004 23.066 192.281006 20.906 214.380997 16.318001 217.667999 22.629999 222.910995 13.362 277.549011 13.976 285.027008 175.011993 358.112 22.889999 367.597992 37.34 424.446014 25.919001 424.880005 15.492 438.187012 24.016001 END IONS BEGIN IONS SCANS=3618 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3619 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3620 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3621 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3622 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3623 PEPMASS=554.85498 CHARGE=0 COLLISION_ENERGY=0.0 51.952999 39.863998 67.263 35.702999 69.420998 43.909 70.472 42.768002 90.976997 324.153992 97.666 146.572998 147.179001 34.654999 165.253006 171.688995 181.309006 37.506001 207.880005 31.587 220.934006 339.669006 282.904999 210.453995 350.891998 227.380997 386.992004 33.344002 394.459991 33.360001 431.841003 44.068001 END IONS BEGIN IONS SCANS=3624 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3625 PEPMASS=555.14001 CHARGE=1 COLLISION_ENERGY=0.0 96.069 35.139 97.077003 34.151001 99.056 165.192993 123.055 243.141998 124.063004 512.171997 125.070999 96.830002 165.294998 74.617996 203.123993 16.18 222.110001 28.204 225.524994 17.298 239.158005 20.284 258.911011 16.042 330.088989 24.724001 343.096008 110.828003 355.061005 135.231995 356.067993 51.463001 399.049988 104.932999 427.118011 20.171 434.123993 115.272003 END IONS BEGIN IONS SCANS=3626 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3627 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3628 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3629 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3630 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3631 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3632 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3633 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3634 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3635 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3636 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3637 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3638 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3639 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3640 PEPMASS=555.51099 CHARGE=1 COLLISION_ENERGY=0.0 58.993999 113.055 68.386002 242.042999 68.698997 98.989998 80.653999 110.398003 90.976997 573.760986 97.665001 1789.459961 143.772003 49.097 165.253006 625.249023 170.031006 53.212002 220.934006 586.695007 224.949005 29.049 240.615005 42.808998 287.117004 33.643002 288.92099 35.82 305.200012 30.278 324.731995 29.855 END IONS BEGIN IONS SCANS=3641 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3642 PEPMASS=556.44202 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 54.560001 71.086998 43.733002 89.059998 710.734009 97.665001 387.891998 120.709999 38.811001 133.085999 389.112 165.257996 127.003998 197.483994 37.060001 217.662994 62.233002 222.626999 35.5 240.759003 41.060001 END IONS BEGIN IONS SCANS=3643 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3644 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3645 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3646 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3647 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3648 PEPMASS=557.30902 CHARGE=1 COLLISION_ENERGY=0.0 68.219002 54.846001 68.762001 160.567001 71.712997 52.452 97.438004 57.648998 97.662003 61.879002 139.328003 54.928001 143.082993 60.285999 160.350006 24.978001 165.266998 261.834991 180.949005 59.785999 197.233994 23.434 243.084 196.410995 269.101013 47.616001 285.130005 221.371994 444.394989 25.864 450.678009 35.868 451.623993 63.130001 459.778992 25.695 479.26001 39.568001 481.253998 205.875 END IONS BEGIN IONS SCANS=3649 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3650 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3651 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3652 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3653 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3654 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3655 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3656 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3657 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3658 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3659 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3660 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3661 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3662 PEPMASS=558.888 CHARGE=1 COLLISION_ENERGY=0.0 54.215 47.118999 59.875 37.453999 62.110001 28.163 65.753998 25.863001 68.237 1475.800049 97.676003 1200.614014 128.606995 25.916 143.529999 27.653 144.067993 27.174999 165.149002 350.765991 176.723007 32.944 188.651001 26.860001 218.949997 339.773987 286.937012 134.141998 297.10199 23.997 386.54599 27.625 END IONS BEGIN IONS SCANS=3663 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3664 PEPMASS=558.888 CHARGE=1 COLLISION_ENERGY=0.0 50.830002 39.078999 61.798 30.124001 68.234001 2073.916992 97.675003 1613.680054 98.384003 19.579 119.560997 19.437 154.832993 18.403 164.255005 17.761999 165.147995 501.652008 176.643997 17.427 218.949997 754.117981 261.351013 18.756001 269.972992 20.215 283.734009 19.094 286.937988 389.096985 291.627991 74.318001 330.283997 25.587999 349.591003 21.339001 END IONS BEGIN IONS SCANS=3665 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3666 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3667 PEPMASS=558.888 CHARGE=1 COLLISION_ENERGY=0.0 62.945 42.444 68.234001 703.854004 73.399002 100.497002 97.677002 429.037994 131.871994 33.618 165.147995 173.714005 212.037003 30.656 218.949997 162.625 253.378006 34.266998 262.247986 47.207001 286.938995 128.098007 350.436005 48.639 END IONS BEGIN IONS SCANS=3668 PEPMASS=559.28802 CHARGE=1 COLLISION_ENERGY=0.0 55.999001 23.250999 56.866001 21.659 62.141998 494.140991 68.578003 42.964001 81.042999 33.895 97.665001 1138.474976 137.634995 10.323 144.332993 10.557 165.283005 338.109009 168.766006 9.841 241.589005 10.114 243.007996 54.000999 251.087997 14.254 287.109985 706.583008 295.11499 206.205002 313.125 158.804001 331.135986 2027.303955 365.972992 10.934 372.975006 462.95401 412.725006 14.128 419.242004 8.371 425.213013 7.843 435.199005 7.542 467.223999 12.125 481.240997 1120.68396 497.289001 270.57901 499.268005 7.398 501.247009 368.02301 END IONS BEGIN IONS SCANS=3669 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3670 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3671 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3672 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3673 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3674 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3675 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3676 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3677 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3678 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3679 PEPMASS=560.87097 CHARGE=0 COLLISION_ENERGY=0.0 57.070999 434.078003 71.086998 186.934006 73.028999 447.207001 81.070999 396.269989 90.976997 1643.08606 97.665001 775.768982 153.117996 14.612 165.253998 804.723022 178.807999 14.608 220.934998 2804.11792 276.692993 14.539 281.147003 13.607 286.007996 13.932 288.921997 1366.699951 308.696014 12.101 333.936005 18.454 377.485992 12.5 405.546997 13.973 405.968994 10.42 412.30899 17.413 428.062012 11.191 472.817993 11.814 479.420013 9.567 479.618988 11.397 END IONS BEGIN IONS SCANS=3680 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3681 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3682 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3683 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3684 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3685 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3686 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3687 PEPMASS=561.56 CHARGE=0 COLLISION_ENERGY=0.0 57.070999 150.863998 73.028999 129.457001 81.070999 356.988007 90.976997 522.294006 95.085999 324.433014 97.665001 558.515015 149.132996 21.489 165.251007 230.809998 181.511002 15.268 189.084 15.671 220.934006 771.140991 223.016998 19.545 245.643997 22.533001 277.009003 16.409 288.92099 454.765015 303.368011 21.318001 305.549988 16.379999 337.022003 23.396 412.509003 22.739 474.536987 18.346001 END IONS BEGIN IONS SCANS=3688 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3689 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3690 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3691 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3692 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3693 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3694 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3695 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3696 PEPMASS=563.33698 CHARGE=1 COLLISION_ENERGY=0.0 79.055 163.125 81.051003 340.177002 93.070999 63.773998 95.050003 159.216995 97.667 298.765991 131.085007 85.563004 181.100006 35.345001 211.110992 89.933998 221.132996 35.341 237.126999 38.931 239.141998 90.697998 263.144012 93.473999 281.153992 32.201 291.175995 30.681 317.187988 17.215 333.183014 29.016001 333.975006 15.821 358.028015 32.777 409.700989 17.278 424.156006 16.035999 445.235992 32.599998 463.248993 19.923 END IONS BEGIN IONS SCANS=3697 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3698 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3699 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3700 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3701 PEPMASS=563.466 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 252.975006 69.070999 177.835007 71.086998 230.128006 81.070999 198.492996 95.085999 299.846985 109.100998 91.405998 135.117004 33.417999 165.255997 53.064999 181.050003 26.290001 195.098999 174.175995 209.117004 246.179001 237.112 141.569 END IONS BEGIN IONS SCANS=3702 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3703 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3704 PEPMASS=565.35303 CHARGE=1 COLLISION_ENERGY=0.0 68.264999 262.378998 68.462997 153.824997 81.052002 534.627991 93.070999 160.388 97.664001 403.509003 107.085999 230.085999 131.085999 196.539001 143.085999 128.936005 157.100998 114.037003 165.274002 37.372002 197.132996 86.594002 223.147995 134.483994 237.164001 31.532 239.141006 29.341 249.162994 31.549 265.156006 28.684 283.171997 27.048 293.19101 27.389999 326.510986 20.823999 329.842987 23.16 353.041992 30.072001 435.061005 32.278 END IONS BEGIN IONS SCANS=3705 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3706 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3707 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3708 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3709 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3710 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3711 PEPMASS=566.47803 CHARGE=0 COLLISION_ENERGY=0.0 57.070999 188.490005 68.380997 200.811005 71.086998 181.962006 85.101997 43.375 95.085999 58.602001 97.666 410.376007 158.964005 195.462997 165.253006 132.932007 178.244995 26.408001 213.345001 26.885 226.522003 28.200001 226.951004 248.063004 263.709015 22.332001 313.187988 23.124001 339.377014 35.223 END IONS BEGIN IONS SCANS=3712 PEPMASS=566.888 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 651.781006 71.086998 410.759003 85.101997 288.700012 90.976997 1475.94397 95.085999 302.97699 97.666 331.427002 158.964005 1901.373047 165.233994 894.012024 226.951996 1839.411011 234.542007 80.278 239.675995 16.183001 243.787994 14.925 254.985001 14.972 294.877991 141.779999 304.580994 15.349 412.329987 50.424 END IONS BEGIN IONS SCANS=3713 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3714 PEPMASS=567.33099 CHARGE=1 COLLISION_ENERGY=0.0 66.056999 92.688004 79.055 247.932007 81.043999 1186.953003 93.070999 748.46698 95.050003 216.733002 105.07 485.658997 155.085007 114.646004 165.287003 534.276978 169.100998 182.513 213.128006 97.608002 233.824005 42.435001 248.889999 44.693001 275.139008 30.056 289.679993 60.415001 339.355988 30.728001 350.488007 44.332001 357.791992 26.629999 END IONS BEGIN IONS SCANS=3715 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3716 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3717 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3718 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3719 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3720 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3721 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3722 PEPMASS=569.15601 CHARGE=0 COLLISION_ENERGY=0.0 67.742996 42.823002 95.050003 47.800999 96.069 45.554001 99.056 205.440994 123.054001 393.36499 124.063004 564.189026 135.044006 72.616997 165.294006 126.351997 211.110992 19.997 356.066986 199.384995 401.101013 38.375999 413.065002 158.811005 END IONS BEGIN IONS SCANS=3723 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3724 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3725 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3726 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3727 PEPMASS=569.34698 CHARGE=1 COLLISION_ENERGY=0.0 55.625 64.553001 61.841999 47.633999 79.055 259.975006 81.045998 853.534973 93.070999 178.541 105.07 539.161987 121.065002 473.578003 157.100998 136.044998 165.276993 440.832001 171.082001 126.552002 226.669998 36.521 228.511002 44.02 240.509995 50.623001 257.854004 48.425999 267.528015 48.071999 283.169006 38.839001 321.515991 27.382999 328.027008 32.624001 END IONS BEGIN IONS SCANS=3728 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3729 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3730 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3731 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3732 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3733 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3734 PEPMASS=569.45398 CHARGE=0 COLLISION_ENERGY=0.0 62.278 55.07 63.27 158.664993 68.700996 266.884003 69.028 161.014999 97.665001 431.066986 137.927002 39.044998 149.830002 42.431 162.770004 38.501999 165.248993 228.130005 165.824997 42.082001 197.024994 42.701 244.143005 87.469002 299.122986 42.457001 346.483002 47.694 362.296997 41.956001 371.161987 274.830994 END IONS BEGIN IONS SCANS=3735 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3736 PEPMASS=569.526 CHARGE=0 COLLISION_ENERGY=0.0 54.374001 75.559998 69.904999 450.832001 79.483002 66.941002 89.059998 77.608002 91.055 92.320999 97.665001 205.539993 149.75 60.292 165.25 252.600998 209.164993 64.948997 227.524994 53.103001 371.161987 334.597992 372.42099 83.822998 END IONS BEGIN IONS SCANS=3737 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3738 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3739 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3740 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3741 PEPMASS=570.45697 CHARGE=1 COLLISION_ENERGY=0.0 53.993 66.628998 61.570999 51.076 67.473 58.251999 70.610001 50.59 89.060997 816.955017 133.085999 409.265991 165.251999 166.169998 177.113007 33.702 177.832001 31.995001 201.554001 29.589001 216.352997 33.849998 246.895996 75.616997 305.622009 45.448002 535.059021 47.587002 END IONS BEGIN IONS SCANS=3742 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3743 PEPMASS=571.32703 CHARGE=1 COLLISION_ENERGY=0.0 55.792 77.851997 68.238998 314.911987 69.82 66.264 81.033997 455.911011 93.070999 185.867004 97.665001 825.992004 131.085999 60.991001 135.044006 69.732002 165.292999 281.665985 199.112 51.051998 230.595993 38.861 255.727005 28.080999 264.317993 37.436001 278.441986 42.472 300.669006 51.487 334.890991 44.092999 376.623993 48.077999 422.609985 29.739 END IONS BEGIN IONS SCANS=3744 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3745 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3746 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3747 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3748 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3749 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3750 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3751 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3752 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3753 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3754 PEPMASS=573.34198 CHARGE=1 COLLISION_ENERGY=0.0 68.279999 438.987 79.055 145.768005 81.042 478.347992 91.055 148.919998 97.665001 767.630005 105.070999 301.227997 157.100998 43.318001 165.285004 162.138 167.070007 43.708 213.128998 43.393002 273.412994 45.431 274.735992 34.166 285.796997 54.873001 439.049011 44.217999 END IONS BEGIN IONS SCANS=3755 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3756 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3757 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3758 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3759 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3760 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3761 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3762 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3763 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3764 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3765 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3766 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3767 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3768 PEPMASS=575.35797 CHARGE=1 COLLISION_ENERGY=0.0 68.663002 154.998993 81.033997 171.768005 91.055 186.744003 93.070999 443.263 97.667 161.149002 107.050003 93.539001 162.171997 24.754999 165.279999 44.964001 187.112 98.897003 197.117004 20.955 213.126999 18.516001 254.412994 9.023 269.098999 12.669 295.115997 60.470001 301.126007 72.995003 313.125 28.788 315.141998 58.918999 356.178009 24.362 397.359009 24.083 406.260986 24.216999 409.722992 22.825001 425.877014 8.16 497.231995 16.99 553.710999 34.389999 END IONS BEGIN IONS SCANS=3769 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3770 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3771 PEPMASS=575.50299 CHARGE=0 COLLISION_ENERGY=0.0 57.070999 614.664001 67.055 745.044983 81.070999 1026.83606 83.085999 330.346985 95.085999 1127.188965 109.101997 617.125977 165.251999 35.080002 189.615005 6.207 208.481995 6.065 216.826004 9.549 232.610992 5.732 263.235992 27.049999 268.221985 5.78 297.610992 6.311 305.154999 12.713 305.821991 5.764 END IONS BEGIN IONS SCANS=3772 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3773 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3774 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3775 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3776 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3777 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3778 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3779 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3780 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3781 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3782 PEPMASS=577.51898 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 1999.832031 69.070999 1317.149048 71.086998 1311.968018 81.070999 1979.703979 83.085999 1594.259033 95.085999 2606.490967 135.117004 576.617981 149.132004 17.834999 165.242004 193.320999 239.237 50.319 246.350998 1.365 247.242004 52.182999 265.252991 42.82 266.69101 1.554 271.09201 1.713 328.188995 1.43 330.596008 0.789 337.408997 1.545 339.225006 1.451 344.440002 2.013 371.931 1.244 407.656006 0.629 430.709991 2.597 END IONS BEGIN IONS SCANS=3783 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3784 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3785 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3786 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3787 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3788 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3789 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3790 PEPMASS=581.34698 CHARGE=1 COLLISION_ENERGY=0.0 70.088997 94.828003 79.055 269.733002 81.050003 627.278015 93.070999 284.881989 105.07 200.451996 131.085999 216.811005 165.278 166.052002 167.085999 33.952 169.100998 118.724998 183.117004 96.209999 237.128006 98.682999 239.143005 146.404007 265.158997 115.737 295.453003 32.131001 302.661987 27.886999 340.962006 33.782001 377.210999 7.367 393.240997 11.991 421.235992 6.13 445.239014 6.463 462.218994 37.139 463.247009 16.638 481.259003 8.888 END IONS BEGIN IONS SCANS=3791 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3792 PEPMASS=581.34698 CHARGE=0 COLLISION_ENERGY=0.0 68.931999 164.511993 69.125 123.522003 79.055 245.447998 81.033997 373.157013 95.066002 109.319 97.667 797.383972 159.080002 130.354004 165.276993 312.434998 193.154999 49.237999 197.332993 51.181999 241.119003 44.657001 266.51001 64.758003 303.437988 32.832001 END IONS BEGIN IONS SCANS=3793 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3794 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3795 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3796 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3797 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3798 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3799 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3800 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3801 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3802 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3803 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3804 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3805 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3806 PEPMASS=583.36298 CHARGE=0 COLLISION_ENERGY=0.0 68.213997 346.348999 68.386002 181.285004 81.058998 432.817993 97.665001 516.744995 105.070999 311.471008 121.065002 253.651993 131.085999 221.770996 157.102005 36.644001 165.278 188.231995 213.128006 41.483002 218.460007 29.422001 221.623993 39.808998 223.147003 28.848 235.149002 37.939999 255.136002 36.726002 273.424011 27.596001 328.04599 25.282 369.569 29.252001 END IONS BEGIN IONS SCANS=3807 PEPMASS=583.36401 CHARGE=1 COLLISION_ENERGY=0.0 68.242996 552.499023 73.028999 176.093002 81.045998 665.648987 93.070999 274.950989 97.665001 571.666016 105.07 218.815994 145.085007 256.992004 157.100998 84.414001 165.274002 150.748993 211.112 33.797001 223.147995 30.539 226.261993 34.994999 261.333008 22.434 265.158997 27.691999 309.18399 20.222 312.612 13.764 313.394989 15.64 374.131989 11.826 375.217987 12.42 381.237 31.722 END IONS BEGIN IONS SCANS=3808 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3809 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3810 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3811 PEPMASS=583.54199 CHARGE=0 COLLISION_ENERGY=0.0 57.070999 142.970001 69.559998 80.736 73.028999 687.737976 89.060997 283.851013 97.665001 1579.035034 133.112 36.300999 152.738007 36.305 153.507004 41.259998 165.25 272.188995 189.345001 36.623001 216.227005 105.834999 219.567001 35.960999 241.184998 110.869003 282.17099 38.091999 383.959015 30.066999 END IONS BEGIN IONS SCANS=3812 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3813 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3814 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3815 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3816 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3817 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3818 PEPMASS=585.34198 CHARGE=1 COLLISION_ENERGY=0.0 53.112 58.448002 74.504997 58.915001 79.055 183.304001 81.033997 238.628006 121.065002 208.628998 131.085007 195.416 145.100998 64.899002 165.281006 203.751007 175.723007 59.988998 186.259003 56.175999 215.404007 56.23 247.518997 42.372002 322.902008 45.633999 351.354004 75.745003 528.140991 54.796001 END IONS BEGIN IONS SCANS=3819 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3820 PEPMASS=585.34198 CHARGE=0 COLLISION_ENERGY=0.0 69.882004 142.632996 79.055 305.510986 81.033997 771.487 91.055 219.528 93.070999 364.548004 97.666 167.501007 165.278 62.071999 197.095993 62.536999 199.128006 101.260002 225.128006 47.516998 227.141998 72.281998 239.143005 42.332001 277.160004 42.283001 END IONS BEGIN IONS SCANS=3821 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3822 PEPMASS=585.34399 CHARGE=1 COLLISION_ENERGY=0.0 53.23 38.473 55.618 28.566999 59.011002 717.177979 68.202003 1666.43103 83.012001 997.023987 97.676003 1457.605957 148.365005 15.672 163.110992 298.701996 165.151993 722.429016 194.464996 8.102 233.102997 1060.529053 235.134003 657.789978 243.209 7.925 258.94101 31.415001 294.73999 8.561 300.023987 8.029 327.308014 6.328 348.207001 6.981 367.213013 2441.197021 368.217987 8.758 409.222992 515.362 441.653015 9.284 445.569 8.441 465.957001 3.605 748.294983 4.973 766.89502 3.898 END IONS BEGIN IONS SCANS=3823 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3824 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3825 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3826 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3827 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3828 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3829 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3830 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3831 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3832 PEPMASS=587.35797 CHARGE=1 COLLISION_ENERGY=0.0 53.799999 81.446999 71.050003 79.727997 79.055 203.615005 81.044998 351.563995 105.070999 269.269012 107.050003 257.403015 144.326004 69.694 165.279999 64.928001 171.117004 52.712002 197.328995 52.035 199.112 201.798004 234.315994 70.692001 241.160004 21.15 267.174011 13.467 295.169006 13.373 END IONS BEGIN IONS SCANS=3833 PEPMASS=587.35797 CHARGE=1 COLLISION_ENERGY=0.0 52.768002 79.644997 70.331001 83.331001 81.070999 80.709999 93.070999 283.569 105.07 235.582993 121.065002 304.821991 132.727997 82.197998 165.281006 283.213013 167.070007 81.481003 213.128006 79.161003 284.927002 54.241001 302.153015 68.716003 END IONS BEGIN IONS SCANS=3834 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3835 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3836 PEPMASS=588.46002 CHARGE=0 COLLISION_ENERGY=0.0 57.070999 228.397995 69.070999 237.139999 81.070999 443.261993 83.085999 421.835999 95.085999 321.092987 97.666 352.376007 135.117004 164.195999 165.251999 351.527008 168.520996 30.490999 191.567001 29.823999 227.339996 26.830999 244.029999 32.077999 277.214996 90.553001 286.714996 25.371 290.209015 1496.542969 430.838989 13.708 496.540009 11.763 502.434998 13.388 506.634003 23.33 END IONS BEGIN IONS SCANS=3837 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3838 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3839 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3840 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3841 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3842 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3843 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3844 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3845 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3846 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3847 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3848 PEPMASS=589.48199 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 88.327003 67.055 173.102997 71.086998 263.062988 81.070999 269.497009 95.085999 284.015991 109.101997 173.511993 151.112 99.249001 161.132004 28.408001 179.143005 122.952003 223.628998 8.476 232.843002 8.878 241.194 23.591999 259.205994 11.468 277.214996 163.242996 290.209015 59.528999 291.212006 32.674 END IONS BEGIN IONS SCANS=3849 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3850 PEPMASS=590.42603 CHARGE=1 COLLISION_ENERGY=0.0 50.328999 53.790001 71.085999 173.442993 71.852997 55.736 89.059998 481.739014 121.065002 61.830002 133.085999 302.036011 165.251007 226.895996 247.205002 75.140999 291.231995 135.542999 353.048004 82.633003 387.773987 70.448997 END IONS BEGIN IONS SCANS=3851 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3852 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3853 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3854 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3855 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3856 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3857 PEPMASS=591.35303 CHARGE=1 COLLISION_ENERGY=0.0 68.228996 232.860992 81.033997 520.051025 93.070999 161.125 97.665001 789.705994 105.070999 154.013 131.085999 131.447006 165.276001 102.615997 215.455002 60.115002 229.158997 115.083 257.153992 105.512001 268.824005 33.130001 279.71701 32.818001 284.830994 32.442001 331.13501 26.190001 355.071991 33.283001 386.112 32.667 466.667999 36.936001 END IONS BEGIN IONS SCANS=3858 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3859 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3860 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3861 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3862 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3863 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3864 PEPMASS=593.29303 CHARGE=1 COLLISION_ENERGY=0.0 65.917999 347.006989 68.343002 180.171005 76.949997 38.973999 97.665001 772.867004 126.153 38.723999 158.542999 30.854 165.296997 137.160004 172.589005 36.605 221.925995 33.301998 240.964996 50.001999 288.665985 36.691002 329.156006 38.902 357.455994 34.916 491.716003 36.965 505.242004 48.618999 531.297974 104.292999 END IONS BEGIN IONS SCANS=3865 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3866 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3867 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3868 PEPMASS=593.33502 CHARGE=1 COLLISION_ENERGY=0.0 73.047997 573.04303 75.027 687.315979 77.042999 325.365997 91.057999 686.219971 93.037003 579.491028 105.072998 141.757996 161.134995 4.507 165.253006 44.585999 175.151993 4.336 178.813995 4.472 183.138 4.936 225.110992 5.91 264.269012 20.263 268.977997 249.697998 270.993988 135.824997 285.009003 264.243988 286.006989 19.174999 338.121002 5.995 341.054993 53.594002 345.279999 5.369 372.743988 7.684 END IONS BEGIN IONS SCANS=3869 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3870 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3871 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3872 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3873 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3874 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3875 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3876 PEPMASS=595.453 CHARGE=0 COLLISION_ENERGY=0.0 57.070999 228.908997 68.285004 110.737 73.047997 195.451996 75.027 251.544998 91.057999 295.466003 97.101997 87.181999 165.25 114.263 172.561005 17.743999 176.0 17.280001 193.714996 19.847 195.100006 172.177002 227.113007 147.720001 272.992004 30.259001 275.932007 15.327 317.937012 26.329 344.976013 97.308998 511.707001 36.506001 END IONS BEGIN IONS SCANS=3877 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3878 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3879 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3880 PEPMASS=597.34302 CHARGE=1 COLLISION_ENERGY=0.0 70.209999 97.466003 81.033997 337.687988 91.055 197.804993 95.050003 284.13501 119.085999 93.712997 129.070007 92.764 165.287994 300.550995 179.401993 79.795998 190.220001 69.122002 193.085999 45.93 224.121002 50.219002 237.576004 45.963001 294.583008 108.401001 340.621002 59.255001 END IONS BEGIN IONS SCANS=3881 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3882 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3883 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3884 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3885 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3886 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3887 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3888 PEPMASS=599.35699 CHARGE=1 COLLISION_ENERGY=0.0 68.716003 252.117996 79.055 387.552002 81.039001 797.317017 93.070999 234.322998 97.663002 271.84201 131.085999 302.347992 165.283997 156.539993 185.095993 91.496002 197.128006 150.085999 217.574997 26.589001 239.141998 187.302002 255.007996 18.691 281.153992 48.881001 321.704987 23.073 331.368011 43.323002 341.052002 22.499001 398.751007 26.201 411.253998 8.339 421.074005 6.863 432.096008 30.077 END IONS BEGIN IONS SCANS=3889 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3890 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3891 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3892 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3893 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3894 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3895 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3896 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3897 PEPMASS=600.46802 CHARGE=1 COLLISION_ENERGY=0.0 52.421001 38.484001 57.070999 69.147003 71.086998 60.597 73.066002 32.743999 85.101997 60.709 89.059998 950.190979 133.085999 410.428986 165.257004 95.269997 168.649994 22.302 177.113007 41.444 232.300003 29.584999 305.214996 38.667 307.166992 33.82 338.756012 30.173 END IONS BEGIN IONS SCANS=3898 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3899 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3900 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3901 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3902 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3903 PEPMASS=601.37299 CHARGE=1 COLLISION_ENERGY=0.0 68.219002 337.798004 68.773003 180.707993 69.382004 101.238998 79.055 367.490997 81.033997 362.910004 97.665001 771.565979 162.714005 32.213001 165.276993 270.424011 176.128006 27.077999 223.787003 33.226002 233.785004 40.819 237.125 37.949001 241.776001 34.627998 309.552002 28.77 357.466003 44.702 388.281006 30.325001 451.800995 41.928001 END IONS BEGIN IONS SCANS=3904 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3905 PEPMASS=601.37299 CHARGE=1 COLLISION_ENERGY=0.0 68.221001 383.682007 79.055 87.112 81.045998 349.796997 97.667999 107.995003 105.070999 263.441986 121.065002 197.630997 145.065002 157.261002 165.274002 44.416 171.080994 37.049 185.132996 40.433998 197.132996 26.093 213.128006 136.667999 241.158997 19.695999 265.15799 22.393999 401.747986 44.040001 END IONS BEGIN IONS SCANS=3906 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3907 PEPMASS=601.51898 CHARGE=0 COLLISION_ENERGY=0.0 67.055 533.242004 69.070999 391.372009 81.070999 803.624023 83.085999 354.303986 95.085999 841.78302 109.101997 423.919006 149.132996 97.638 165.25 11.908 175.147995 8.389 207.210007 5.251 236.886002 5.001 240.962006 5.529 261.062988 5.817 263.238007 22.686001 275.239014 5.545 318.251007 5.179 349.286987 16.351999 357.162994 7.777 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240.582001 50.646 261.449005 44.780998 END IONS BEGIN IONS SCANS=4231 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4232 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4233 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4234 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4235 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4236 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4237 PEPMASS=655.34497 CHARGE=0 COLLISION_ENERGY=0.0 69.134003 184.533005 77.213997 21.966999 91.285004 21.992001 97.664001 347.373993 102.073997 21.903 103.403999 24.355 165.274002 138.141998 179.582993 25.937 199.261993 25.302999 234.117996 25.694 314.377991 24.645 427.190002 25.052 431.941986 30.448999 533.312012 164.604996 553.310974 163.279007 593.34198 105.171997 611.356018 627.776001 END IONS BEGIN IONS SCANS=4238 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4239 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75.750999 413.221008 9.298 429.223999 43.969002 453.261993 11.833 463.229004 142.492004 471.272003 343.101013 473.251007 12.267 481.240997 39.791 523.265991 75.066002 541.276978 544.28302 542.281006 51.966999 559.289978 202.417007 581.328979 158.524002 END IONS BEGIN IONS SCANS=4269 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4270 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4271 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4272 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4273 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4274 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4275 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4276 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4277 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4278 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4279 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4280 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4281 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4282 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4283 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4284 PEPMASS=663.37097 CHARGE=1 COLLISION_ENERGY=0.0 53.188999 49.817001 60.751999 23.184999 70.059998 64.304001 70.342003 16.158001 73.708 12.025 97.665001 396.003998 165.283005 91.586998 191.181 11.137 191.811996 8.747 197.727997 11.469 201.386002 10.846 227.089005 52.243999 269.101013 16.936001 271.114014 33.161999 281.171997 39.006001 313.126007 55.870998 325.197998 223.845993 339.199005 46.853001 355.209015 83.898003 369.222992 597.401978 413.209991 76.162003 417.208008 15.889 431.223999 82.879997 459.234009 54.608002 502.225006 21.745001 503.264008 13.672 517.278992 10.277 523.322998 227.727997 543.330994 67.344002 545.271973 26.798 583.357971 181.313004 585.325012 238.856003 601.370972 917.473022 END IONS BEGIN IONS SCANS=4285 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4286 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4287 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4288 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4289 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4290 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4291 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4292 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4293 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4294 PEPMASS=663.453 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 435.984009 71.086998 308.087006 81.070999 201.699005 85.101997 135.457993 95.085999 249.072006 136.061996 66.401001 165.25 139.272995 166.427002 10.179 212.360001 8.574 238.494995 3.697 269.088013 3.492 280.574005 7.944 283.636993 8.122 298.82901 3.8 327.078003 17.625999 337.660004 8.289 381.901001 8.292 383.140015 429.664001 406.938995 2.567 429.528015 2.594 439.20401 1461.051025 440.205994 53.929001 471.764008 3.341 495.265991 2152.981934 END IONS BEGIN IONS SCANS=4295 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4296 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4297 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4298 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4299 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4300 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4301 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4302 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4303 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4304 PEPMASS=0.0 CHARGE=0 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COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4313 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4314 PEPMASS=666.61798 CHARGE=1 COLLISION_ENERGY=0.0 68.823997 465.358002 73.047997 828.353027 75.027 584.754028 91.057999 919.521973 93.037003 482.221985 97.665001 1009.254028 149.044998 114.833 160.628998 12.289 165.25 378.307007 167.054993 320.354004 168.404007 12.186 227.093994 15.718 227.309998 11.902 262.707001 11.286 274.821014 13.584 278.424988 13.179 342.997009 465.878998 344.096008 7.751 345.013 300.605011 346.196991 17.238001 348.769989 13.505 359.028015 494.847992 407.647003 13.82 412.332001 19.159 418.100006 13.256 423.973999 13.892 441.209015 12.913 497.272003 20.752001 END IONS BEGIN IONS SCANS=4315 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4316 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4317 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4318 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4319 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4320 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4321 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4322 PEPMASS=667.47601 CHARGE=0 COLLISION_ENERGY=0.0 73.047997 232.311996 75.027 181.957001 77.042999 113.171997 91.057999 288.863007 93.037003 187.737 97.666 68.195999 149.044006 67.646004 165.253998 49.613998 167.054993 116.309998 174.220993 8.452 223.089996 13.168 240.776993 9.087 242.093994 9.739 243.992004 7.601 267.242004 8.687 269.424011 8.357 324.985992 21.077 342.997009 130.057999 345.006989 132.436996 347.686005 14.525 359.028015 229.826996 389.716003 15.65 416.238007 14.835 439.128998 21.031 END IONS BEGIN IONS SCANS=4323 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4324 PEPMASS=669.38397 CHARGE=1 COLLISION_ENERGY=0.0 56.724998 113.220001 59.903999 82.890999 69.626999 531.224976 72.278999 79.480003 97.665001 585.39801 102.608002 81.586998 165.289993 304.817993 END IONS BEGIN IONS SCANS=4325 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4326 PEPMASS=669.38501 CHARGE=1 COLLISION_ENERGY=0.0 65.883003 71.367996 68.682999 304.037994 97.482002 47.831001 97.665001 828.320007 98.310997 49.521 113.556999 60.745998 165.285995 263.51001 170.895996 46.370998 321.225006 49.422001 355.225006 44.257999 367.285004 60.657001 END IONS BEGIN IONS SCANS=4327 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4328 PEPMASS=669.55798 CHARGE=0 COLLISION_ENERGY=0.0 68.597 331.690002 73.047997 251.783005 91.057999 326.212006 95.085999 567.599976 97.665001 862.97699 109.101997 370.22699 147.117004 602.994019 161.132004 525.843994 165.253006 621.562012 175.147995 159.597 240.660995 8.386 301.210999 2203.655029 344.993011 48.312 347.010986 89.955002 361.026001 183.608002 369.351013 293.165985 373.282013 143.792007 400.850006 14.884 437.230988 3.678 474.877014 12.16 534.05603 23.698999 556.047974 9.003 570.036011 9.393 END IONS BEGIN IONS SCANS=4329 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4330 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4331 PEPMASS=670.56097 CHARGE=0 COLLISION_ENERGY=0.0 57.070999 80.248001 81.070999 381.596985 83.085999 179.557007 95.085999 552.978027 109.101997 467.80899 135.117004 430.273987 147.117004 646.55603 161.132004 630.028015 175.147995 310.790985 215.179993 164.378998 243.210999 95.25 259.242004 103.151001 287.272003 36.971001 301.213989 239.772003 302.21701 80.350998 303.229004 1442.383057 342.175995 4.008 344.019989 2.925 369.351013 309.765015 377.450989 2.612 379.825012 2.671 435.82901 2.507 456.688995 2.509 520.021973 3.582 END IONS BEGIN IONS SCANS=4332 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4333 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4334 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN 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END IONS BEGIN IONS SCANS=4341 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4342 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4343 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4344 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4345 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4346 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4347 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4348 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4349 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4350 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4351 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4352 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4353 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4354 PEPMASS=0.0 CHARGE=0 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PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4369 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4370 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4371 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4372 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4373 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4374 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4375 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4376 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4377 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4378 PEPMASS=677.34998 CHARGE=0 COLLISION_ENERGY=0.0 62.799 17.382 70.025002 34.543999 81.070999 17.445 97.665001 201.281998 114.056999 18.01 131.085007 20.013 137.261993 17.729 165.291 57.710999 203.138 18.879 212.050995 13.887 252.179993 37.856998 267.157013 18.841 301.125 72.901001 306.959991 19.424 311.182007 167.770996 343.136993 19.445 355.209015 97.287003 385.218994 757.815979 386.221008 23.403999 429.209991 20.301001 447.221008 142.576004 533.73999 22.003 560.119019 23.976 573.27002 23.892 599.297974 25.26 END IONS BEGIN IONS SCANS=4379 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4380 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4381 PEPMASS=677.38702 CHARGE=1 COLLISION_ENERGY=0.0 54.779999 14.127 68.375999 20.924999 69.822998 19.539 75.264999 57.527 97.666 34.973 103.075996 8.24 144.477005 3.75 165.276993 48.756001 171.725998 6.054 183.063004 16.872 227.087997 56.620998 247.231995 5.111 271.11499 67.297997 281.171997 22.702 284.447998 9.229 295.11499 10.845 313.126007 56.203999 325.195007 249.130005 369.225006 666.56897 370.229004 16.93 383.23999 20.122999 387.199005 31.427999 413.214996 85.738998 431.226013 115.518997 473.25 65.426003 477.315002 10.296 489.281006 16.107 517.278015 38.375 537.338989 96.561996 541.275024 29.882 557.344971 66.598 559.286987 142.776001 597.375 161.966995 599.340027 110.543999 615.38501 538.97699 END IONS BEGIN IONS SCANS=4382 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4383 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4384 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4385 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4386 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4387 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4388 PEPMASS=678.35498 CHARGE=0 COLLISION_ENERGY=0.0 68.592003 31.349001 69.820999 4.182 75.484001 50.271999 97.027 11.793 97.664001 4.322 111.042 6.191 155.067993 21.283001 167.067993 3.813 181.082993 7.008 183.063004 15.076 185.078003 16.188999 227.089005 29.134001 257.098999 21.926001 267.15799 27.787001 271.11499 27.667999 311.183014 164.598007 313.126007 30.702 343.135986 29.452 355.209015 319.317993 385.218994 297.368988 386.221008 31.556 417.209015 39.429001 445.21701 26.820999 447.218994 54.662998 471.237 16.35 489.244995 53.068001 533.27002 61.507 539.320984 80.557999 541.315979 31.002001 559.325012 91.468002 575.28302 113.136002 599.356018 129.610992 601.31897 100.940002 END IONS BEGIN IONS SCANS=4389 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4390 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4391 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4392 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4393 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4394 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4395 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4396 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4397 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4398 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4399 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4400 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4401 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4402 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4403 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4404 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4405 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4406 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4407 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4408 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4409 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4410 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4411 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4412 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4413 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4414 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4415 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4416 PEPMASS=682.61298 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 211.365997 68.277 202.315994 73.445999 31.447001 91.057999 190.690994 93.038002 90.643997 97.665001 1677.640991 162.018005 44.493999 165.251999 393.432007 167.054993 262.747009 178.406006 28.937 239.432999 29.124001 240.660004 84.926003 242.917999 41.203999 245.013 24.245001 258.425995 24.608999 264.268005 362.692993 308.756989 22.136 339.13501 22.919001 345.011993 26.923 353.199005 30.451 END IONS BEGIN IONS SCANS=4417 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4418 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4419 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4420 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4421 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4422 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4423 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4424 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4425 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4426 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4427 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4428 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4429 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4430 PEPMASS=687.54199 CHARGE=1 COLLISION_ENERGY=0.0 58.358002 31.068001 60.457001 28.051001 69.027 107.098999 91.572998 34.196999 97.665001 300.148987 104.666 41.208 150.834 12.379 151.912003 14.202 165.251999 223.617996 165.626007 10.401 183.761002 21.547001 245.070007 17.238001 251.067993 24.181999 302.838989 18.809 317.208008 51.112999 319.223999 3613.495117 320.22699 151.311005 435.466003 25.172001 488.328003 14.997 499.013 27.944 511.140015 26.76 END IONS BEGIN IONS SCANS=4431 PEPMASS=687.54602 CHARGE=0 COLLISION_ENERGY=0.0 50.726002 19.893999 52.549999 24.316 57.070999 21.410999 81.070999 37.554001 95.085999 74.712997 97.665001 32.763 109.101997 49.026001 147.117004 64.731003 161.132004 63.898998 165.251007 94.263 171.770996 11.059 195.518997 10.488 232.455002 4.761 299.290985 5.65 317.208008 33.379002 318.210999 57.140999 319.223999 3093.610107 320.22699 101.236 369.35199 8.052 375.924011 6.745 385.444 6.533 389.925995 13.7 412.967987 6.201 432.681 6.664 END IONS BEGIN IONS SCANS=4432 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4433 PEPMASS=687.57001 CHARGE=1 COLLISION_ENERGY=0.0 68.667 123.844002 76.380997 42.446999 81.070999 74.619003 83.085999 65.917999 95.085999 199.667007 97.665001 308.0 147.117004 82.255997 149.132004 63.412998 161.132004 39.868 165.253998 121.805 240.613007 19.235001 243.442001 4.388 292.298004 8.167 317.207001 20.979 318.210999 33.895 319.223999 5286.801758 320.22699 261.496002 337.411987 5.493 401.446991 3.416 408.251007 4.229 412.371002 3.772 END IONS BEGIN IONS SCANS=4434 PEPMASS=687.573 CHARGE=1 COLLISION_ENERGY=0.0 57.014 20.84 67.925003 18.889 73.444 66.303001 76.572998 19.917 81.070999 46.601002 83.202003 20.42 142.089996 12.494 145.485992 12.75 149.132996 16.362 162.673996 22.459 165.251007 106.815002 166.815994 19.875999 222.048004 10.331 239.014008 9.238 304.872009 26.240999 317.208008 14.188 318.210999 12.216 319.223999 2287.577881 320.227997 64.224998 338.046997 11.341 412.334015 14.325 END IONS BEGIN IONS SCANS=4435 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4436 PEPMASS=688.52002 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 66.661003 70.416 33.146999 71.086998 53.709 85.101997 49.109001 87.044998 109.550003 89.059998 951.33197 133.085999 349.966003 165.253006 107.114998 194.044998 19.042999 226.820007 22.032 255.535995 25.931999 294.53299 24.823 297.550995 17.487 315.083008 19.396 339.683014 19.657 392.825989 20.993999 414.75 24.150999 424.895996 35.125 END IONS BEGIN IONS SCANS=4437 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4438 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4439 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4440 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4441 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4442 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4443 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4444 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4445 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4446 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4447 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4448 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4449 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4450 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4451 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4452 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4453 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4454 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4455 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4456 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4457 PEPMASS=690.617 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 300.454987 81.070999 396.838013 95.085999 430.985992 97.101997 173.561996 97.664001 727.879028 109.101997 313.485992 149.132996 28.139999 165.253998 182.511002 202.671005 17.9 228.522995 22.839001 247.444 23.629999 264.266998 31.197001 292.300995 88.085999 293.303009 43.094002 320.226013 150.953003 321.238007 470.760986 322.242004 91.200996 350.576996 18.528999 376.722992 16.607 END IONS BEGIN IONS SCANS=4458 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4459 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4460 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4461 PEPMASS=690.875 CHARGE=0 COLLISION_ENERGY=0.0 79.055 96.788002 81.061996 117.584999 95.050003 90.622002 97.667999 37.407001 105.07 72.984001 131.085999 80.837997 145.100998 20.674999 197.011993 10.166 215.022995 9.193 257.098999 55.235001 271.085999 28.495001 281.173004 12.934 301.126007 64.003998 325.197998 108.831001 329.105988 26.974001 369.225006 61.337002 381.225006 23.757 399.234985 551.314026 411.184998 55.648998 443.223999 71.289001 461.235992 129.679993 533.273987 11.81 570.343018 10.743 571.322021 23.723 573.265015 33.672001 613.320984 41.415001 617.327026 8.84 628.38501 16.677 END IONS BEGIN IONS SCANS=4462 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4463 PEPMASS=691.36603 CHARGE=1 COLLISION_ENERGY=0.0 56.574001 114.258003 70.702003 82.447998 87.195999 79.462997 97.664001 427.276001 125.370003 94.293999 153.341003 78.921997 165.291 382.412994 339.178009 232.375 383.205994 297.498993 450.113007 80.363998 END IONS BEGIN IONS SCANS=4464 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4465 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4466 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4467 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4468 PEPMASS=691.36603 CHARGE=0 COLLISION_ENERGY=0.0 50.687 39.136002 51.724998 22.368999 62.400002 30.716 68.325996 186.018005 69.128998 66.322998 97.665001 344.350006 143.496994 19.333 165.272995 92.916 197.606003 31.254 200.417007 22.856001 202.757996 34.743 219.192993 23.858999 278.401001 34.577999 286.774994 30.264999 308.311005 38.890999 315.65799 24.171 325.197998 141.007004 369.223999 184.455002 381.221985 24.304001 383.239014 25.325001 399.234009 333.337006 405.868988 35.82 443.22699 32.632999 451.481995 50.703999 533.271973 70.471001 END IONS BEGIN IONS SCANS=4469 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4470 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4471 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4472 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4473 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4474 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4475 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4476 PEPMASS=692.37 CHARGE=0 COLLISION_ENERGY=0.0 68.285004 72.796997 70.151001 21.700001 77.042999 22.419001 79.609001 5.516 97.027 5.016 97.664001 64.978996 155.067001 18.458 165.285995 18.167 181.046997 3.419 183.061996 14.228 227.089005 25.601 237.145996 6.842 257.098999 19.677999 271.114014 29.625 281.171997 25.148001 313.127991 22.492001 325.197998 128.095001 343.136993 7.114 369.225006 233.009995 385.181 8.44 399.234985 193.417999 431.222992 23.045 445.218994 27.551001 461.237 28.936001 489.247009 53.854 497.28299 17.919001 533.271973 76.912003 553.333984 51.300999 555.328003 8.417 557.270996 28.190001 573.338989 65.707001 575.281982 78.591003 613.375 90.149002 615.333984 47.91 631.380981 400.756989 END IONS BEGIN IONS SCANS=4477 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4478 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4479 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4480 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4481 PEPMASS=693.38098 CHARGE=1 COLLISION_ENERGY=0.0 68.295998 69.344002 70.116997 46.458 73.028999 31.358999 77.041 69.786003 97.027 14.64 97.665001 96.82 155.067993 46.398998 165.283005 73.07 183.063004 12.79 185.078003 13.533 227.089005 25.013 237.145996 19.073999 257.098999 17.445 271.115997 25.764 281.171997 46.896 313.125 27.705 325.197998 215.514008 341.255005 7.807 369.225006 401.856995 383.240997 24.719999 399.234985 277.77301 413.213013 36.067001 431.218994 76.890999 445.221008 30.052 461.237 55.210999 489.246002 102.481003 533.271973 109.374001 553.333984 91.133003 555.330017 29.948999 573.338989 271.675995 575.281982 217.770996 613.369995 211.257996 615.333008 97.248001 631.382019 794.739014 END IONS BEGIN IONS SCANS=4482 PEPMASS=693.38098 CHARGE=1 COLLISION_ENERGY=0.0 56.212002 5.849 70.644997 8.056 73.028999 26.316999 77.042 24.691 85.569 5.797 89.059998 6.742 155.067993 25.327 165.292999 34.507999 167.067993 7.096 181.046997 11.639 225.110001 6.823 237.110992 7.562 251.089005 89.497002 255.119995 9.024 269.098999 10.764 281.135986 17.115 295.115997 133.078003 313.127014 37.445999 325.148987 118.705002 369.187988 182.121002 383.20401 5.115 399.234985 15.965 413.213989 358.506989 414.220001 16.539 427.230011 9.435 443.223999 73.073997 463.230011 11.767 487.266998 26.351999 497.233002 9.776 505.278015 88.127998 557.271973 91.502998 575.281982 239.453995 593.29303 56.999001 613.367981 24.993 615.333984 53.418999 631.380005 51.763 654.814026 7.181 END IONS BEGIN IONS SCANS=4483 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4484 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4485 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4486 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4487 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4488 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4489 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4490 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4491 PEPMASS=693.55798 CHARGE=0 COLLISION_ENERGY=0.0 57.070999 520.593994 69.070999 356.744995 71.085999 333.338989 95.085999 665.228027 97.665001 1328.692993 109.101997 366.170013 147.117004 440.602997 161.132996 313.679993 165.255997 533.40802 175.147995 40.991001 220.123993 21.084999 240.824997 49.068001 257.960999 20.67 276.38501 23.823 282.243011 14.624 299.088989 23.103001 325.213013 1647.480957 369.351013 114.152 388.716003 8.166 397.410004 12.495 406.57901 7.335 433.156006 7.662 END IONS BEGIN IONS SCANS=4492 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4493 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4494 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4495 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4496 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4497 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4498 PEPMASS=694.56097 CHARGE=0 COLLISION_ENERGY=0.0 57.070999 131.860001 81.070999 321.039001 95.085999 465.485992 97.665001 478.194 109.101997 345.48999 147.117004 481.174988 161.132996 450.842987 175.147995 181.205002 201.164001 54.085999 215.179993 84.339996 241.029999 11.18 243.210999 46.167 259.242004 5.915 303.071991 5.78 325.213013 301.386993 326.21701 114.670998 327.229004 1454.031006 357.575989 12.53 369.35199 128.957001 409.187988 10.104 423.446014 11.898 434.152008 10.226 454.222992 6.94 459.032013 12.188 466.347992 6.891 510.311005 8.34 536.862976 4.306 538.130981 11.228 END IONS BEGIN IONS SCANS=4499 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4500 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4501 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4502 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4503 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4504 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4505 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4506 PEPMASS=695.573 CHARGE=1 COLLISION_ENERGY=0.0 68.244003 111.081001 81.070999 779.901978 83.085999 275.203003 95.085999 1028.756958 97.666 925.117004 109.101997 920.721985 147.117004 1304.645996 161.132004 1096.177002 175.147995 423.053009 215.179001 254.106995 229.195007 57.904999 243.210999 127.874001 247.242004 13.088 257.226013 10.442 259.242004 50.641998 315.32901 5.954 327.229004 4366.75293 328.231995 198.026001 364.424011 2.83 369.35199 456.386993 412.334015 2.525 416.436005 13.933 424.544006 1.728 432.585999 1.5 447.535004 2.808 491.218994 1.242 495.031006 1.365 END IONS BEGIN IONS SCANS=4507 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4508 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4509 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4510 PEPMASS=696.84601 CHARGE=0 COLLISION_ENERGY=0.0 71.085999 104.5 81.070999 308.424011 83.085999 244.242996 95.085999 551.507019 109.101997 462.924988 147.117004 506.311005 149.132996 310.463013 161.132004 484.864014 175.147995 128.037003 203.179993 33.068001 215.179993 57.389999 220.934998 199.337006 241.085007 26.073 259.240997 22.653 288.921997 206.951004 327.229004 1367.44397 328.233002 1025.041992 329.242004 110.901001 345.761993 4.177 369.35199 125.980003 370.355011 133.904999 423.68399 2.717 441.565002 2.674 END IONS BEGIN IONS SCANS=4511 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4512 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4513 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4514 PEPMASS=699.59497 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 1389.862061 71.086998 1422.23999 73.028999 526.73999 85.101997 930.359009 97.101997 164.697998 105.000999 3997.633057 165.251999 191.123001 194.940994 4.946 215.671005 4.074 227.020996 6.329 229.001999 30.747 238.251007 3.757 310.355011 7.299 324.641998 6.207 325.872986 4.696 331.188995 63.556999 350.489014 4.864 350.950012 8.742 402.005005 8.886 419.411987 4.907 455.846985 4.744 523.885986 5.447 531.312012 0.581 543.471008 2.585 547.94397 0.731 627.710999 1.947 END IONS BEGIN IONS SCANS=4515 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4516 PEPMASS=701.54797 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 257.325012 71.086998 207.604996 73.028999 101.378998 85.101997 141.332001 97.664001 73.857002 105.000999 616.288025 147.115997 11.999 159.011002 2.365 163.432007 7.203 165.255997 51.872002 178.026001 1.575 217.742004 9.067 240.598007 12.371 241.548996 13.282 248.75 7.814 322.467987 7.882 324.688995 11.415 331.18399 11.118 333.203003 1350.725952 END IONS BEGIN IONS SCANS=4517 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4518 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4519 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4520 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4521 PEPMASS=702.86298 CHARGE=0 COLLISION_ENERGY=0.0 57.070999 264.889008 71.086998 292.096985 81.070999 170.776993 95.093002 273.368011 97.666 455.166992 106.997002 216.626999 158.964005 325.723999 164.990005 18.426001 165.251999 501.080994 171.649002 15.298 196.617996 14.808 224.492996 14.69 226.951004 808.601013 278.983002 15.754 292.300995 67.773003 333.20401 1747.109985 334.207001 1149.771973 335.217987 739.992004 356.917999 11.883 433.707001 9.177 454.170013 13.993 508.734009 12.006 511.622986 16.896999 512.924011 17.18 END IONS BEGIN IONS SCANS=4522 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4523 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4524 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4525 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4526 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4527 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4528 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4529 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4530 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4531 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4532 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4533 PEPMASS=705.367 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 299.88501 68.264999 240.647003 69.070999 339.516998 71.086998 252.513 83.085999 131.468002 97.664001 167.095993 147.046997 31.028 165.253998 156.809006 227.022003 43.886002 237.703995 28.375999 255.029999 64.75 285.229004 41.136002 END IONS BEGIN IONS SCANS=4534 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4535 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4536 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4537 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4538 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4539 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4540 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4541 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4542 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4543 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4544 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4545 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4546 PEPMASS=707.39697 CHARGE=1 COLLISION_ENERGY=0.0 50.124001 7.032 71.709999 25.545 78.599998 18.540001 91.894997 5.087 97.663002 5.108 155.067993 19.361 164.919998 6.792 165.274994 26.733 181.082993 6.728 183.063004 6.623 227.087997 25.639999 251.160004 14.522 257.100006 20.966999 271.11499 35.599998 295.187988 27.25 313.125 12.064 339.213989 149.567001 383.237 279.14801 384.243011 6.906 397.256989 22.969 413.25 181.074005 445.233002 34.046001 457.242004 8.544 471.240997 6.257 475.251007 26.690001 489.247009 58.772999 533.271973 65.291 557.27002 25.0 567.35199 69.063004 569.348999 31.169001 575.281006 87.378998 587.353027 77.019997 627.385986 104.488998 629.353027 55.917999 645.396973 390.678009 END IONS BEGIN IONS SCANS=4547 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4548 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4549 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4550 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4551 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4552 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4553 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4554 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4555 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4556 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END 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BEGIN IONS SCANS=4598 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4599 PEPMASS=719.573 CHARGE=0 COLLISION_ENERGY=0.0 57.070999 414.552002 71.085999 143.714005 81.070999 595.286987 95.085999 844.094971 97.665001 465.544006 109.101997 628.10498 147.117004 547.333984 161.132004 439.403992 165.251999 351.265015 175.147995 147.520996 228.25 9.87 241.807999 10.014 248.380997 9.334 271.364014 9.58 280.001007 12.06 280.773987 9.709 345.506989 9.547 351.229004 2351.769043 351.484985 11.941 352.233002 31.855 369.352997 39.895 371.332001 12.932 419.928009 12.378 437.205994 7.24 456.776001 13.877 463.217987 48.953999 465.235992 7.675 494.753998 11.572 531.79303 12.521 557.489014 7.857 593.562012 7.617 END IONS BEGIN IONS SCANS=4600 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4601 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4602 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4603 PEPMASS=0.0 CHARGE=0 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411.60199 71.086998 326.39801 81.070999 322.29599 95.085999 521.890015 97.666 162.904007 109.101997 374.699005 165.251007 300.10199 167.054993 103.111 195.003006 650.065002 197.212006 30.219 255.188995 29.193001 300.066986 32.234001 322.88501 28.565001 332.204987 29.539 336.31601 30.569 402.041992 27.525999 417.535004 34.769001 432.837006 31.849001 468.359985 36.162998 483.343994 26.976999 514.465027 24.392 545.676025 42.289001 END IONS BEGIN IONS SCANS=4675 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4676 PEPMASS=745.63 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 284.125 71.086998 248.947998 81.070999 253.692993 85.101997 93.942001 95.085999 395.901001 109.101997 301.938995 165.251007 31.051001 166.992996 19.688 195.003006 133.404999 268.97699 31.579 317.257996 18.615999 368.632996 20.861 428.972992 30.837 END IONS BEGIN IONS SCANS=4677 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4678 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN 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PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4702 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4703 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4704 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4705 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4706 PEPMASS=757.63098 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 378.984985 69.070999 188.964996 81.070999 376.122986 83.085999 143.367996 95.085999 544.89801 109.101997 373.437988 165.253998 232.371994 171.380005 35.275002 180.455994 35.633999 184.072998 41.366001 195.003006 258.442993 266.171997 19.311001 269.015991 35.127998 270.993988 22.348 271.22699 22.496 371.522003 25.240999 448.125 26.811001 END IONS BEGIN IONS SCANS=4707 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4708 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4709 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4710 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4711 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4712 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4713 PEPMASS=762.52698 CHARGE=1 COLLISION_ENERGY=0.0 54.743 39.286999 57.070999 41.222 71.086998 44.681999 83.085999 49.654999 95.085999 118.997002 109.100998 41.460999 119.144997 38.803001 157.753998 32.98 165.253998 155.977997 254.962997 156.483994 255.962997 203.126999 256.959991 263.898987 258.975006 81.278999 281.247986 194.800995 283.261993 288.428986 END IONS BEGIN IONS SCANS=4714 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4715 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4716 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4717 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4718 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4719 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4720 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4721 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4722 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4723 PEPMASS=764.67499 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 217.345993 71.086998 226.957001 83.085999 169.438004 95.085999 262.923004 97.666 510.565002 109.100998 150.748001 155.612 23.025 165.251999 177.425003 198.975006 193.369995 200.625 18.993999 220.934998 24.919001 236.149002 108.924004 256.959015 37.341 288.92099 258.268005 345.449005 24.721001 359.963013 25.388 375.951996 22.354 412.300995 25.415001 442.588013 25.688 448.403992 23.261 498.813995 20.978001 500.393005 106.331001 542.981018 29.068001 END IONS BEGIN IONS SCANS=4724 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4725 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4726 PEPMASS=764.83301 CHARGE=0 COLLISION_ENERGY=0.0 57.070999 289.838989 69.070999 288.057007 71.086998 162.251999 95.085999 180.285995 109.101997 254.608002 121.100998 269.158997 165.259003 259.321991 198.973999 339.903992 220.934006 94.106003 228.977005 29.969999 256.958008 27.222 259.403015 32.485001 273.664001 26.825001 288.921997 351.554993 344.196991 44.639999 393.082001 27.976999 443.190002 30.565001 670.565002 31.816999 END IONS BEGIN IONS SCANS=4727 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4728 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4729 PEPMASS=766.69098 CHARGE=0 COLLISION_ENERGY=0.0 57.070999 69.169998 69.699997 87.983002 71.086998 80.407997 95.085999 205.964005 97.664001 65.209 109.101997 142.339005 151.246994 51.266998 165.251007 245.509995 170.774994 38.866001 198.973999 222.761002 235.167007 47.646 264.269012 90.227997 351.556 43.271 352.759003 40.681999 366.790985 41.709 415.792999 45.258999 474.144989 69.310997 494.839996 63.173 580.749023 56.617001 620.890991 54.09 END IONS BEGIN IONS SCANS=4730 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4731 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4732 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4733 PEPMASS=769.63098 CHARGE=1 COLLISION_ENERGY=0.0 68.281998 340.230011 69.070999 353.355011 81.070999 399.858002 95.085999 682.755981 97.665001 1562.812988 121.100998 359.72699 156.778 13.558 165.25 328.515991 195.003006 746.491028 222.380997 19.108 233.151993 17.589001 240.763 18.007 241.072998 29.212 270.776001 16.069 276.31601 15.476 327.994995 12.864 340.19101 15.045 364.959991 20.02 402.989014 18.951 413.43399 15.687 420.884003 14.97 463.221008 14.899 465.234009 266.338013 485.200989 15.127 494.290009 14.718 515.40802 11.109 523.479004 16.860001 END IONS BEGIN IONS SCANS=4734 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4735 PEPMASS=770.84998 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 180.906998 68.837997 184.578003 81.070999 483.976013 95.085999 458.56601 97.666 425.950989 109.100998 196.716003 165.251007 226.125 195.003006 792.788025 203.181 30.184 226.951004 168.524994 234.257996 14.598 269.212006 16.386999 281.248993 30.132 309.20401 16.539 367.868011 15.146 412.334015 32.537998 465.238007 18.142 479.563995 18.731001 512.380981 16.690001 END IONS BEGIN IONS SCANS=4736 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4737 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4738 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4739 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4740 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4741 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4742 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4743 PEPMASS=773.57599 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 45.480999 69.070999 22.208 71.086998 31.900999 83.085999 22.246 95.085999 19.771999 97.665001 17.641001 154.705002 2.88 165.251007 27.959 179.244995 2.474 194.264999 7.824 195.003006 16.542 195.671005 3.263 254.962006 65.084999 268.993988 1498.843994 270.014008 36.935001 270.993988 641.642029 271.993988 10.042 289.005005 93.454002 362.302002 2.897 521.296997 337.707001 522.299988 50.744999 554.669983 2.908 574.659973 4.111 746.52301 2.974 END IONS BEGIN IONS SCANS=4744 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4745 PEPMASS=774.42999 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 23.84 68.752998 16.965 69.070999 21.591 71.086998 20.115 85.101997 8.951 97.665001 16.257999 165.253006 19.596001 268.994995 991.580017 269.993011 206.584 270.993988 393.890991 271.993988 81.555 521.296021 183.600998 END IONS BEGIN IONS SCANS=4746 PEPMASS=774.43103 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 31.502001 69.070999 5.882 71.085999 27.315001 85.101997 15.77 97.101997 5.912 97.664001 7.337 132.037994 4.339 165.253998 19.714001 166.770996 3.818 195.003998 3.729 268.994995 920.348999 269.993988 181.356003 270.993988 386.365997 271.993988 28.643 289.005005 28.181999 387.230988 4.055 479.687988 3.669 521.296997 176.889008 522.299011 91.766998 523.291992 5.1 557.590027 4.484 612.479004 6.969 634.132996 4.882 689.104004 5.484 END IONS BEGIN IONS SCANS=4747 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4748 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4749 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4750 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4751 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4752 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4753 PEPMASS=779.38599 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 312.11499 81.070999 253.334 83.085999 176.906998 95.085999 333.653015 97.665001 220.511993 109.100998 208.251999 156.345993 34.588001 165.251007 318.515015 167.998001 29.412001 198.975006 377.5 221.817001 29.323 236.149994 89.971001 240.154007 48.203999 291.876007 47.036999 482.391998 43.189999 500.395996 50.411999 572.380005 43.285999 647.981018 44.132 END IONS BEGIN IONS SCANS=4754 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4755 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4756 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4757 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4758 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4759 PEPMASS=783.64697 CHARGE=1 COLLISION_ENERGY=0.0 69.070999 180.162003 81.070999 358.90799 95.085999 372.803986 97.665001 482.903015 109.101997 212.636993 121.100998 203.524002 165.253998 203.210007 168.274994 29.306999 172.985992 26.575001 195.003998 48.021999 207.998993 42.768002 248.399994 31.054001 252.354996 24.735001 257.024994 31.434 264.269012 83.532997 391.494995 29.903 396.085999 29.407 500.769989 38.450001 504.45401 33.694 678.797974 39.558998 END IONS BEGIN IONS SCANS=4760 PEPMASS=784.508 CHARGE=1 COLLISION_ENERGY=0.0 55.115002 43.174 71.086998 41.507 81.070999 48.508999 95.085999 109.516998 104.107002 134.626007 120.966003 341.184998 165.253998 154.162003 176.003998 25.444 207.998001 590.961975 302.541992 43.511002 303.102997 31.958 350.52301 34.643002 351.243011 28.003 358.820007 30.396 419.065002 33.387001 457.765015 27.136 459.947998 42.273998 717.523987 55.826 END IONS BEGIN IONS SCANS=4761 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4762 PEPMASS=788.54199 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 148.483002 67.056 105.207001 68.927002 112.557999 81.070999 225.388 95.085999 244.201004 97.665001 318.21701 165.253006 167.628998 184.072998 203.940002 198.835999 34.833 220.389999 35.651001 229.001999 44.970001 268.977997 70.828003 281.247986 332.796997 299.901001 44.168999 304.21701 38.712002 309.278992 321.634003 397.093994 35.598999 421.237 28.249001 421.438995 26.316999 540.421021 27.215 543.234985 22.389999 588.10498 23.672001 613.450012 23.277 END IONS BEGIN IONS SCANS=4763 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4764 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4765 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4766 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4767 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4768 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4769 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4770 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4771 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4772 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4773 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4774 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4775 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4776 PEPMASS=790.55902 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 237.186996 69.070999 254.647995 81.070999 236.707001 83.085999 143.026993 95.085999 184.770996 97.665001 160.065994 165.253998 173.815994 184.072006 18.330999 198.973999 180.119003 213.470001 17.761 254.962006 67.320999 268.989014 648.218994 269.979004 72.985001 285.009003 157.054001 313.342987 15.467 363.06601 19.538 398.548004 16.714001 401.658997 21.052999 437.967987 19.129 542.109009 26.819 605.549011 36.696999 658.41803 37.405998 705.599976 41.558998 END IONS BEGIN IONS SCANS=4777 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4778 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4779 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4780 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4781 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4782 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4783 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4784 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4785 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4786 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4787 PEPMASS=794.599 CHARGE=1 COLLISION_ENERGY=0.0 56.511002 58.229 57.070999 75.472 68.211998 474.765991 69.046997 88.987 70.061996 51.374001 97.666 563.140015 126.019997 30.563999 165.25 217.617004 171.979004 20.164 191.748001 31.056 198.973999 409.240997 254.962006 634.343018 256.977997 284.53299 264.268005 203.136002 268.977997 155.746994 270.993988 95.216003 272.972992 61.317001 314.701996 17.563999 334.325989 17.283001 374.927002 19.112 395.807007 43.240002 412.341003 16.496 414.575012 18.705999 418.731995 17.987 452.933014 15.189 472.292999 15.205 END IONS BEGIN IONS SCANS=4788 PEPMASS=0.0 CHARGE=0 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PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4803 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4804 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4805 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4806 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4807 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4808 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4809 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4810 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4811 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4812 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4813 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4814 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4815 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4816 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4817 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4818 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4819 PEPMASS=805.604 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 25.719999 71.086998 53.398998 93.037003 28.528999 95.085999 21.487 97.665001 456.218994 100.003998 21.419001 165.251007 94.082001 185.699997 17.351 192.065994 16.039 198.358994 17.259001 254.964996 16.531 268.985992 462.984985 270.993988 255.322006 289.002991 20.128 322.987 18.459999 332.53299 19.533001 358.080994 20.101999 376.664001 16.804001 434.820007 18.093 460.244995 18.459 509.291992 19.062 521.294983 168.511993 632.455017 17.914 698.218994 18.042 705.044983 19.566999 747.487 80.716003 END IONS BEGIN IONS SCANS=4820 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4821 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4822 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4823 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4824 PEPMASS=810.52502 CHARGE=0 COLLISION_ENERGY=0.0 68.324997 496.921997 70.212997 32.717999 95.085999 35.311001 97.665001 467.104004 110.022003 38.525002 120.966003 425.665009 148.931 34.610001 165.253006 181.848007 207.998001 821.22699 233.151001 31.315001 253.574997 28.115999 264.269012 21.004 264.858002 25.249001 291.765991 26.868 294.178986 29.761 379.686005 26.51 408.289001 35.451 505.779999 36.619999 563.914978 24.722 END IONS BEGIN IONS SCANS=4825 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4826 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4827 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4828 PEPMASS=812.54199 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 342.048004 81.070999 563.929993 95.085999 860.02002 97.664001 525.153015 110.022003 442.321014 120.966003 2608.587891 165.251999 966.877991 166.996994 10.25 184.072006 31.655001 193.158997 7.58 204.296005 46.751999 207.998001 4148.023926 246.0 6.927 274.138 12.107 280.330994 7.524 291.100006 6.842 341.303986 43.997002 350.414001 7.251 366.36499 7.388 379.084991 6.319 385.105988 6.06 422.479004 9.351 441.212006 12.416 447.643005 7.57 479.424011 7.705 493.807007 7.869 504.623993 7.115 532.140991 3.661 549.994995 7.243 571.705017 4.48 590.807983 7.491 593.94397 3.604 604.775024 6.255 619.530029 3.79 660.989014 7.358 692.267029 7.541 747.369019 67.186996 END IONS BEGIN IONS SCANS=4829 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4830 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4831 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4832 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4833 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4834 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4835 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4836 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4837 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4838 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4839 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4840 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4841 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4842 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4843 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4844 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4845 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4846 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4847 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4848 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4849 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4850 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4851 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4852 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4853 PEPMASS=829.72498 CHARGE=1 COLLISION_ENERGY=0.0 71.086998 227.389999 81.070999 233.192993 83.085999 200.156006 85.101997 163.757004 95.085999 378.221008 109.101997 96.540001 137.132004 53.797001 143.712997 45.698002 165.251007 211.636002 166.938995 48.355999 195.727005 39.091 284.108002 42.937 424.394989 81.858002 456.524994 65.598999 END IONS BEGIN IONS SCANS=4854 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4855 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4856 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4857 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4858 PEPMASS=833.58002 CHARGE=0 COLLISION_ENERGY=0.0 68.281998 113.473 73.047997 151.639008 75.027 183.856003 91.057999 174.110992 93.038002 194.251999 97.665001 161.912003 165.248993 103.072998 167.610992 8.993 207.998001 120.093002 217.242996 8.689 226.149002 7.829 256.575989 16.893 304.269989 20.479 328.980988 963.689026 329.980988 91.275002 330.980988 798.307007 331.992004 19.193001 344.976013 333.877014 412.359985 8.326 463.220001 175.638 465.231995 61.828999 524.721008 9.446 END IONS BEGIN IONS SCANS=4859 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4860 PEPMASS=834.52399 CHARGE=1 COLLISION_ENERGY=0.0 63.938999 41.353001 73.087997 95.359001 73.449997 120.166 75.027 100.445 97.665001 1491.376953 110.021004 328.365997 120.966003 1578.968994 142.947998 187.110992 165.251999 817.028015 177.518005 60.450001 182.164001 15.162 207.998001 2754.577881 240.613998 8.73 246.272003 15.56 258.453003 10.304 328.981995 442.243988 329.980011 124.709 330.980011 184.046997 331.976013 36.067001 351.158997 17.226999 353.290985 18.121 401.010986 14.282 454.585999 18.789 463.218994 656.187988 465.235992 188.686005 496.402008 11.059 513.15802 14.343 612.297974 12.14 630.827026 8.458 END IONS BEGIN IONS SCANS=4861 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4862 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4863 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4864 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4865 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4866 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4867 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4868 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4869 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4870 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4871 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4872 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4873 PEPMASS=848.76898 CHARGE=0 COLLISION_ENERGY=0.0 68.252998 265.955994 71.086998 116.060997 75.027 181.671005 91.057999 202.259995 93.037003 510.54599 97.665001 524.901001 149.018005 20.073 159.330002 16.541 165.251999 145.873001 174.712997 20.818001 219.569 17.957001 241.091003 22.931999 304.604004 17.719999 342.997009 242.535004 343.997986 121.858002 345.010986 133.214996 346.013 120.356003 471.609985 20.806999 560.13501 20.708 631.401001 21.148001 712.255981 27.716999 END IONS BEGIN IONS SCANS=4874 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4875 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4876 PEPMASS=850.784 CHARGE=1 COLLISION_ENERGY=0.0 71.086998 471.799011 81.070999 655.687988 83.085999 297.950989 95.085999 727.578979 97.665001 1379.20105 109.101997 277.5 157.328003 26.535 165.257004 263.591003 178.591003 16.525 210.546997 31.379 225.024994 14.789 240.625 19.499001 240.817993 19.471001 297.162994 16.117001 311.626007 40.972 328.022003 16.665001 338.463013 20.223 349.042999 18.466999 388.506012 17.250999 394.903015 17.773001 406.997986 15.418 464.5 17.601999 538.575989 17.912001 540.848999 17.767 551.507996 21.277 577.515015 119.714996 635.299011 19.444 670.588013 18.52 702.905029 18.434 729.231995 20.809999 END IONS BEGIN IONS SCANS=4877 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4878 PEPMASS=853.724 CHARGE=0 COLLISION_ENERGY=0.0 69.011002 718.874023 71.086998 577.351013 81.070999 877.564026 83.085999 600.825012 95.085999 1247.475952 97.665001 854.942017 162.378998 20.65 164.061005 20.273001 165.251007 436.658997 202.764008 18.618999 224.044006 18.473 245.947998 17.853001 278.138 16.052 296.567993 31.127001 320.113007 17.396999 349.347992 21.198 352.372986 19.323 384.191986 17.393999 385.973999 16.959 395.404999 31.17 480.105988 23.312 520.622986 16.472 572.708008 27.799999 588.945007 15.454 607.632996 22.872999 653.622009 19.423 693.817017 25.844999 707.161987 19.004 747.184998 20.726999 748.344971 24.198 END IONS BEGIN IONS SCANS=4879 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4880 PEPMASS=855.73999 CHARGE=1 COLLISION_ENERGY=0.0 68.318001 687.406006 71.086998 696.325012 81.070999 939.633972 83.085999 549.213989 95.085999 1231.003052 109.101997 640.577026 160.641998 12.073 165.253006 362.210999 217.147995 10.222 232.684998 9.766 249.485001 12.616 256.18399 11.301 264.653992 11.954 275.433014 13.446 290.542999 12.482 297.19101 16.427999 333.528015 11.562 347.466003 13.728 378.044006 6.436 463.218994 33.241001 465.234009 302.222992 482.266998 61.126999 485.201996 333.725006 485.93399 9.689 536.815002 13.895 551.500977 169.891006 577.518005 263.109009 586.596008 10.557 594.19397 18.660999 599.497009 38.855 640.002991 7.79 648.791016 11.201 708.304016 9.172 746.586975 11.821 END IONS BEGIN IONS SCANS=4881 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4882 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4883 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4884 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4885 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4886 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4887 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4888 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4889 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4890 PEPMASS=867.70398 CHARGE=1 COLLISION_ENERGY=0.0 67.055 80.861 68.712997 134.136002 71.086998 221.681 81.070999 285.825012 95.085999 355.483002 97.665001 658.505981 149.350006 36.133999 158.160995 14.798 165.253998 252.044998 194.962006 15.859 214.406006 15.058 220.850006 16.757 230.533005 11.054 275.312988 13.526 277.214996 13.012 291.194 193.151001 310.07901 15.416 317.208008 979.210999 319.223999 365.460999 342.072998 21.395 372.606995 16.027 397.860992 20.916 429.966003 11.474 463.670013 19.006001 521.203979 11.797 585.450989 23.122 611.463013 869.169983 612.468994 14.177 621.830994 14.71 637.72998 23.190001 END IONS BEGIN IONS SCANS=4891 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4892 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4893 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4894 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4895 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4896 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4897 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4898 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4899 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4900 PEPMASS=871.737 CHARGE=1 COLLISION_ENERGY=0.0 69.070999 140.862 71.086998 359.636993 81.070999 319.317993 83.085999 190.785995 95.085999 354.265015 109.101997 148.929001 135.117004 111.721001 151.112 98.778 161.132004 79.399002 165.253006 92.847 179.143005 93.406998 241.195007 15.005 243.255005 14.535 259.187012 40.733002 277.216003 247.296997 297.026001 18.701 319.960999 14.076 321.239014 124.488998 340.890991 16.556999 348.938995 17.426001 357.686005 9.947 466.369995 19.084 473.519012 16.157 541.005981 9.358 615.492981 144.365005 654.703979 13.98 689.117981 18.379999 END IONS BEGIN IONS SCANS=4901 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4902 PEPMASS=873.56897 CHARGE=0 COLLISION_ENERGY=0.0 67.055 84.295998 69.097 175.936996 69.525002 177.037994 71.085999 129.270996 95.085999 245.414993 97.666 479.013 165.251007 219.830002 166.391998 34.429001 180.026001 88.570999 250.550003 37.530998 277.214996 56.647999 505.260986 44.709999 END IONS BEGIN IONS SCANS=4903 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4904 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4905 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4906 PEPMASS=874.57501 CHARGE=0 COLLISION_ENERGY=0.0 69.672997 113.008003 81.070999 397.773987 83.085999 145.003998 95.085999 516.122009 97.665001 567.744995 109.101997 87.639 145.139999 41.901001 165.251007 287.591003 192.311996 31.535999 211.580994 29.624001 219.309006 31.620001 238.121994 33.063999 240.876999 42.818001 318.519989 33.736 347.54599 54.721001 350.96701 43.556999 435.871002 34.769001 448.056 33.622002 479.214996 33.835999 502.800995 33.832001 540.242981 43.097 574.778992 42.808998 580.802979 59.874001 END IONS BEGIN IONS SCANS=4907 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4908 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4909 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4910 PEPMASS=874.78497 CHARGE=0 COLLISION_ENERGY=0.0 67.055 231.365997 69.070999 228.464996 81.070999 619.734009 83.085999 71.403 95.085999 530.765991 97.101997 182.847 152.065002 51.859001 165.253998 282.093994 180.735001 23.625999 201.259995 19.080999 229.442993 19.042999 256.546997 60.995998 279.303986 21.489 365.218994 58.436001 382.054993 21.197001 450.363007 45.966 562.237 30.875999 591.716003 63.363998 661.052002 59.113998 END IONS BEGIN IONS SCANS=4911 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4912 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4913 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4914 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4915 PEPMASS=876.79999 CHARGE=1 COLLISION_ENERGY=0.0 69.070999 312.73999 81.070999 794.70697 83.085999 540.11499 95.085999 809.380981 97.101997 552.526978 97.665001 781.327026 156.804993 20.236 165.251007 356.886993 192.134003 18.257999 198.604996 20.386999 252.856003 20.639999 275.165009 19.146999 277.781006 20.245001 288.023987 15.409 356.337006 14.486 431.425995 17.781 551.619019 20.441999 572.223999 21.546 577.520996 88.498001 619.357971 26.540001 646.677979 20.058001 654.666992 29.506001 END IONS BEGIN IONS SCANS=4916 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4917 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4918 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4919 PEPMASS=877.72699 CHARGE=0 COLLISION_ENERGY=0.0 67.055 327.789001 81.070999 575.367981 83.085999 281.462006 95.085999 547.96698 97.666 891.869995 121.100998 208.727997 153.548004 22.989 165.25 183.511993 192.843994 18.754999 206.056 19.069 239.237 12.442 251.602005 13.533 265.252991 12.834 277.122009 20.149 288.139008 12.388 320.269989 13.782 330.089996 8.033 339.292999 10.719 369.554993 13.516 390.959015 14.118 402.704987 20.469999 435.92099 9.433 438.252014 9.502 465.234985 68.697998 488.269012 10.047 516.791992 19.988001 562.195007 25.253 567.414978 11.34 577.518005 21.848 592.283997 24.388 624.482971 29.292 697.643982 26.527 747.008972 24.731001 747.424011 83.998001 797.469971 28.222 END IONS BEGIN IONS SCANS=4920 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4921 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4922 PEPMASS=879.73999 CHARGE=0 COLLISION_ENERGY=0.0 67.055 773.56897 69.070999 665.770996 81.070999 1520.597046 83.085999 720.677979 95.085999 1698.592041 109.101997 787.390015 165.251999 465.783997 168.039993 14.052 171.399994 12.319 185.363007 12.521 196.302002 10.492 240.794006 8.09 263.233002 8.474 265.252991 30.509001 271.03299 11.11 316.647003 10.973 317.209015 8.807 343.907013 12.061 369.421997 8.423 438.329987 12.109 442.847992 9.97 504.283997 6.215 575.504028 81.413002 577.517029 136.679001 581.416016 13.241 597.484985 39.542999 601.518982 70.013 623.499023 10.058 END IONS BEGIN IONS SCANS=4923 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4924 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4925 PEPMASS=879.81598 CHARGE=0 COLLISION_ENERGY=0.0 67.055 229.373993 68.355003 137.580994 81.070999 350.085999 95.085999 417.820007 97.664001 117.325996 109.101997 256.157013 165.242004 109.273003 214.507004 38.174999 240.753998 38.446999 263.691986 35.567001 406.868011 44.896 463.062012 44.389 END IONS BEGIN IONS SCANS=4926 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4927 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4928 PEPMASS=881.755 CHARGE=1 COLLISION_ENERGY=0.0 67.055 808.088989 69.070999 993.697021 81.070999 1636.245972 83.085999 1098.005005 95.085999 2004.600952 109.101997 717.028992 135.117004 335.131989 165.251999 287.890015 208.468002 9.937 240.673996 5.44 243.548004 10.187 247.242996 69.529999 265.252014 161.677994 274.790985 6.037 315.584015 9.705 345.638 5.77 369.381012 9.836 377.263 9.53 385.437012 22.549999 386.096008 11.14 410.742004 10.833 413.747986 7.415 467.69101 3.145 491.673004 11.279 496.992004 5.33 535.372986 8.752 555.14801 2.67 575.51001 3.881 577.515991 169.598007 599.5 51.597 603.53302 60.771999 612.437988 6.548 681.176025 2.571 747.474976 3.289 747.687012 3.474 751.77301 2.85 END IONS BEGIN IONS SCANS=4929 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4930 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4931 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4932 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4933 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4934 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4935 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4936 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4937 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4938 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4939 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4940 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4941 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4942 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4943 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4944 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4945 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4946 PEPMASS=893.71899 CHARGE=0 COLLISION_ENERGY=0.0 67.055 62.772999 68.366997 337.459991 91.731003 58.030998 95.085999 69.945 97.665001 233.404999 109.580002 67.939003 165.253998 337.368011 165.727997 66.429001 247.766006 39.848999 317.209015 344.489014 429.131989 62.192001 619.276978 64.647003 629.911987 100.060997 637.476013 108.247002 END IONS BEGIN IONS SCANS=4947 PEPMASS=893.71899 CHARGE=0 COLLISION_ENERGY=0.0 69.070999 101.135002 71.086998 72.473 81.070999 212.005997 83.085999 109.219002 95.085999 262.095001 97.664001 120.607002 135.117004 50.705002 165.251999 28.091999 179.143005 6.459 239.238007 10.352 240.677994 11.176 248.820007 11.396 277.216003 73.028 287.195007 18.608999 291.192993 14.031 317.208008 1125.651001 318.212006 107.038002 319.223999 234.731003 356.509003 10.759 357.238007 24.416 405.411987 1.98 411.040009 1.769 415.69101 10.822 479.161011 4.942 492.941986 5.801 505.291992 1.757 542.153992 4.541 573.216003 5.092 577.517029 20.528 611.465027 441.069 612.46698 92.130997 613.476013 6.951 637.47998 463.299988 638.481995 69.344002 639.494019 5.86 708.939026 3.129 734.177979 16.410999 END IONS BEGIN IONS SCANS=4948 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4949 PEPMASS=895.73401 CHARGE=1 COLLISION_ENERGY=0.0 67.055 69.558998 68.351997 289.398987 81.070999 191.294998 83.085999 144.462997 95.085999 217.044006 97.666 181.899002 161.084 10.469 165.248993 70.843002 165.826996 18.504999 246.238998 11.361 301.216003 37.224998 309.434998 24.674999 317.208008 40.605999 319.223999 197.203003 332.062012 22.106001 359.251007 20.664 456.276001 24.768999 522.588989 21.594 538.515991 12.469 577.52301 14.205 599.497009 13.772 611.463013 11.381 613.478027 189.324005 END IONS BEGIN IONS SCANS=4950 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4951 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4952 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4953 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4954 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4955 PEPMASS=897.75 CHARGE=1 COLLISION_ENERGY=0.0 68.266998 209.615997 81.070999 317.902008 83.085999 155.794006 95.085999 370.290985 97.664001 342.494995 109.101997 150.729996 165.251007 148.947006 200.272995 12.367 200.753006 14.28 213.298996 13.286 240.634995 15.512 263.174988 15.049 272.990997 16.507999 319.222992 129.768005 320.227997 56.367001 321.23999 252.270996 339.291992 15.49 390.459991 14.208 411.444 11.616 466.959015 11.957 480.431 11.816 501.389008 13.349 530.797974 14.755 530.987 12.078 565.267029 15.402 577.515015 18.982 613.473022 17.106001 615.495972 135.608002 641.507996 110.898003 642.625977 15.856 672.411987 18.238001 700.627991 15.502 704.903015 14.186 END IONS BEGIN IONS SCANS=4956 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4957 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4958 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4959 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4960 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4961 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4962 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4963 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4964 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4965 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4966 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4967 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4968 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4969 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4970 PEPMASS=902.815 CHARGE=1 COLLISION_ENERGY=0.0 67.055 211.735001 68.519997 154.128998 69.845001 75.026001 81.070999 246.091995 95.085999 205.320007 97.666 310.260986 165.25 178.518997 168.651001 29.319 174.451996 33.650002 205.307999 53.844002 246.957993 29.621 252.751007 32.811001 271.320007 43.299 329.701996 33.917999 412.309998 62.879002 425.867004 34.639999 578.947998 53.048 END IONS BEGIN IONS SCANS=4971 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4972 PEPMASS=903.742 CHARGE=0 COLLISION_ENERGY=0.0 69.070999 117.793999 81.070999 314.772003 83.085999 104.697998 95.085999 370.252014 102.573997 94.249001 165.255997 275.196991 268.669006 83.791 284.390991 89.684998 324.195007 54.285999 325.213989 116.240997 395.838013 71.043999 END IONS BEGIN IONS SCANS=4973 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4974 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4975 PEPMASS=905.75598 CHARGE=0 COLLISION_ENERGY=0.0 68.244003 376.415009 68.925003 177.764999 81.070999 491.898987 83.085999 257.264008 95.085999 508.566986 97.664001 1117.588989 165.253006 284.183014 229.772003 31.422001 241.669998 32.716 253.533997 41.905998 306.25 28.183001 341.885986 27.157 391.657013 23.15 392.671997 36.222 396.850006 46.860001 477.631989 43.162998 498.602997 31.326 738.382019 51.528 747.638 125.535004 END IONS BEGIN IONS SCANS=4976 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4977 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4978 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4979 PEPMASS=905.83301 CHARGE=0 COLLISION_ENERGY=0.0 67.055 100.176003 81.070999 251.485001 83.085999 188.052994 95.085999 368.627991 97.664001 339.092987 109.101997 73.828003 149.132996 38.029999 164.852005 26.011 165.246994 81.348999 210.223999 24.122 246.957993 53.049999 285.938995 26.181 293.651001 28.775999 301.161011 29.808001 331.934998 26.457001 336.106995 30.482 392.442993 25.294001 532.758972 29.743 739.888977 36.457001 END IONS BEGIN IONS SCANS=4980 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4981 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4982 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4983 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4984 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4985 PEPMASS=907.771 CHARGE=1 COLLISION_ENERGY=0.0 67.055 571.973022 81.070999 791.093018 95.085999 984.934998 97.664001 1320.43396 109.127998 375.365997 135.117004 214.009003 165.253006 441.320007 180.731003 23.855 204.835999 70.806 214.537994 35.339001 243.332001 17.176001 257.618988 30.212 265.251007 17.688999 278.410004 19.829 299.919006 27.635 334.069 36.216 408.484009 29.125999 412.341003 22.222 430.950989 40.351002 445.036987 18.128 594.655029 21.233 600.35199 25.802 616.773987 20.879 744.302979 28.579 745.864014 26.215 END IONS BEGIN IONS SCANS=4986 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4987 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4988 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4989 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4990 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4991 PEPMASS=909.716 CHARGE=0 COLLISION_ENERGY=0.0 67.055 66.724998 68.501999 184.380997 69.070999 62.181 81.070999 154.854996 95.085999 181.119995 97.664001 457.515015 165.255005 130.192001 197.384995 39.414001 202.270004 19.724001 293.0 24.722 333.203003 377.733002 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nf_output/MASSBANK.mgf.tsv0000644000000000000000000000000115112225747014301 0ustar rootroot nf_output/WFSR-LIBRARY.mgf.tsv0000644000000000000000000000000115112225773014764 0ustar rootroot nf_output/MMV_POSITIVE.mgf.tsv0000644000000000000000000000000115112226005015047 0ustar rootroot nf_output/networking/0000755000000000000000000000000015112226656013774 5ustar rootrootnf_output/networking/network.graphml0000644000000000000000000037323715112226644017055 0ustar rootroot 225.159 2.41 2.41 0 7 881.755 30.27 30.27 0 1 687.546 30.66 30.66 0 3 687.542 27.87 27.87 0 3 223.095 9.62 9.62 0 7 558.888 38.78 38.78 0 33 396.867 9.29 9.29 0 16 222.121 2.12 2.12 0 7 549.451 30.32 30.32 0 1 224.063 36.75 36.75 0 7 383.206 6.88 6.88 0 10 973.745 29.49 29.49 0 6 492.884 30.0 30.0 0 6 273.257 30.27 30.27 0 3 774.43 30.74 30.74 0 27 225.164 8.49 8.49 0 7 696.846 30.51 30.51 0 3 327.008 11.22 11.22 0 4 707.397 11.58 11.58 0 9 424.896 30.21 30.21 0 6 553.459 30.44 30.44 0 1 224.128 22.7 22.7 0 7 237.112 6.72 6.72 0 14 412.883 12.98 12.98 0 8 225.109 30.2 30.2 0 7 215.993 23.48 23.48 0 17 219.174 24.47 24.47 0 26 255.21 10.72 10.72 0 12 219.101 10.57 10.57 0 26 563.466 30.95 30.95 0 1 551.503 31.21 31.21 0 1 600.468 21.51 21.51 0 28 Polidocanol CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO "InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3" Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Triacylglycerols Fatty acids 370.355 24.21 24.21 0 3 259.13 29.82 29.82 0 3 239.136 3.15 3.15 0 14 548.859 40.34 40.34 0 11 687.57 30.77 30.77 0 3 752.674 31.12 31.12 0 1 224.162 4.49 4.49 0 7 253.195 7.48 7.48 0 12 1254.62 31.53 31.53 0 6 549.364 31.35 31.35 0 1 834.524 28.85 28.85 0 24 430.913 27.89 27.89 0 6 663.371 10.45 10.45 0 9 879.816 31.21 31.21 0 1 267.211 3.84 3.84 0 12 233.226 30.53 30.53 0 3 363.086 12.04 12.04 0 5 628.374 29.25 29.25 0 1 368.339 31.49 31.49 0 3 257.226 30.7 30.7 0 3 876.8 31.16 31.16 0 2 972.727 30.96 30.96 0 6 224.137 3.51 3.51 0 7 521.529 30.48 30.48 0 1 325.235 20.82 20.82 0 22 356.219 6.66 6.66 0 35 223.148 8.61 8.61 0 7 867.704 31.27 31.27 0 30 299.257 26.24 26.24 0 1 745.63 31.7 31.7 0 1 301.07 1.03 1.03 0 15 483.311 29.62 29.62 0 21 295.263 24.43 24.43 0 19 245.226 22.82 22.82 0 3 743.614 30.66 30.66 0 1 424.896 29.21 29.21 0 6 603.534 29.15 29.15 0 1 216.012 27.05 27.05 0 17 810.525 29.85 29.85 0 24 341.268 27.56 27.56 0 1 498.901 29.69 29.69 0 6 1086.76 28.44 28.44 0 6 499.288 30.29 30.29 0 6 367.335 30.68 30.68 0 3 874.575 31.78 31.78 0 2 874.785 31.62 31.62 0 1 677.387 11.55 11.55 0 9 222.112 21.48 21.48 0 7 671.573 28.7 28.7 0 3 561.56 31.52 31.52 0 6 222.146 3.18 3.18 0 7 905.833 30.98 30.98 0 31 369.19 4.95 4.95 0 3 601.519 31.55 31.55 0 1 690.617 31.16 31.16 0 1 383.33 22.28 22.28 0 10 355.069 26.95 26.95 0 35 225.091 21.31 21.31 0 7 313.273 27.47 27.47 0 1 774.431 31.79 31.79 0 27 719.573 30.35 30.35 0 3 569.156 2.64 2.64 0 13 413.266 26.54 26.54 0 29 259.13 20.88 20.88 0 20 784.508 28.49 28.49 0 24 325.292 22.77 22.77 0 22 757.631 30.93 30.93 0 1 547.545 30.67 30.67 0 2 383.238 12.05 12.05 0 10 850.784 31.21 31.21 0 2 384.334 26.82 26.82 0 10 670.561 29.61 29.61 0 3 669.558 29.7 29.7 0 3 560.871 29.88 29.88 0 6 627.534 29.0 29.0 0 1 288.122 1.07 1.07 0 15 260.172 23.33 23.33 0 20 554.855 32.4 32.4 0 6 773.576 31.36 31.36 0 27 548.503 31.02 31.02 0 1 589.482 31.66 31.66 0 1 687.573 28.22 28.22 0 3 295.188 24.79 24.79 0 19 299.294 27.23 27.23 0 32 498.4 30.54 30.54 0 6 467.316 30.64 30.64 0 1 548.859 33.23 33.23 0 11 628.859 30.11 30.11 0 1 238.078 18.2 18.2 0 14 721.577 30.98 30.98 0 21 195.088 26.69 26.69 0 23 235.169 30.29 30.29 0 1 224.176 3.74 3.74 0 7 221.081 2.62 2.62 0 7 430.913 31.41 31.41 0 34 779.386 31.61 31.61 0 1 368.285 29.13 29.13 0 3 527.144 5.14 5.14 0 18 225.043 24.97 24.97 0 7 558.888 37.47 37.47 0 33 577.519 28.88 28.88 0 1 877.727 30.81 30.81 0 31 354.24 12.88 12.88 0 35 295.151 31.06 31.06 0 19 893.719 31.56 31.56 0 30 219.211 30.49 30.49 0 3 615.498 31.57 31.57 0 1 195.088 29.02 29.02 0 23 369.351 18.2 18.2 0 3 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 nan nan nan nan nan nan nan nan 371.315 28.96 28.96 0 3 219.174 19.16 19.16 0 26 369.238 12.34 12.34 0 3 647.574 30.32 30.32 0 1 480.871 27.22 27.22 0 8 695.573 29.13 29.13 0 3 535.545 31.63 31.63 0 1 396.867 12.4 12.4 0 16 551.443 32.16 32.16 0 1 879.74 30.6 30.6 0 1 555.511 28.82 28.82 0 6 259.242 30.56 30.56 0 3 326.209 9.22 9.22 0 4 555.14 3.05 3.05 0 13 385.068 11.48 11.48 0 5 317.208 30.98 30.98 0 22 271.263 22.83 22.83 0 32 548.859 1.85 1.85 0 11 575.503 30.71 30.71 0 1 AEG(o-16:2/18:2) nan nan nan nan nan nan nan nan 616.846 23.37 23.37 0 8 666.618 30.97 30.97 0 36 419.351 30.75 30.75 0 6 413.266 31.82 31.82 0 29 770.85 31.11 31.11 0 1 223.063 22.59 22.59 0 7 853.724 30.6 30.6 0 2 246.944 21.88 21.88 0 25 214.917 21.96 21.96 0 25 199.148 4.13 4.13 0 12 237.079 23.37 23.37 0 14 693.381 9.41 9.41 0 9 237.148 24.12 24.12 0 14 307.224 21.86 21.86 0 19 243.21 30.24 30.24 0 3 287.273 30.11 30.11 0 3 225.112 3.44 3.44 0 7 247.242 30.33 30.33 0 3 694.561 29.79 29.79 0 3 287.055 1.87 1.87 0 15 629.377 30.25 30.25 0 1 693.558 30.19 30.19 0 3 667.476 30.74 30.74 0 36 634.875 30.72 30.72 0 1 194.118 26.18 26.18 0 23 812.542 29.51 29.51 0 24 692.37 9.46 9.46 0 9 905.756 30.19 30.19 0 2 430.913 31.41 31.41 0 34 548.859 41.61 41.61 0 11 556.442 21.44 21.44 0 28 688.52 21.66 21.66 0 28 383.33 29.77 29.77 0 10 605.55 29.72 29.72 0 1 487.15 3.77 3.77 0 18 548.859 10.15 10.15 0 11 -0.983 0 0.8658 0 464 453 7 -1.022 -1 0.7067 0 464 450 7 -0.05 0 0.7807 0 464 461 7 -0.047 0 0.9161 0 464 462 7 -0.116 0 0.9224 0 464 456 7 -0.068 0 0.9228 0 464 459 7 -1.031 -1 0.8551 0 464 449 7 -0.005 0 0.8809 0 464 465 7 -276.205 -276 0.7311 0 4928 3934 1 -306.252 -306 0.7891 0 4928 3771 1 -304.236 -304 0.711 0 4928 3782 1 -280.236 -280 0.895 0 4928 3907 1 -278.221 -278 0.9541 0 4928 3920 1 -124.124 -124 0.7066 0 4928 4706 1 -6.97 -6 0.7412 0 4928 4910 1 -2.015 -2 0.8478 0 4928 4922 1 -0.027 0 0.8877 0 4431 4434 3 -0.004 0 0.8737 0 4431 4430 3 -0.024 0 0.916 0 4431 4433 3 -0.031 0 0.856 0 4430 4434 3 -0.028 0 0.8899 0 4430 4433 3 -2.014 -2 0.7723 0 439 423 7 -0.032 0 0.8898 0 439 435 7 -0.983 0 0.7602 0 439 429 7 -0.974 0 0.7123 0 439 432 7 -0.949 0 0.7708 0 439 434 7 -0.053 0 0.8163 0 439 444 7 0.0 0 0.878 0 3664 3667 33 0.0 0 0.8672 0 2614 2612 16 -1.04 -1 0.7724 0 432 423 7 -0.942 0 0.7433 0 432 435 7 -0.025 0 0.8922 0 432 434 7 -0.009 0 0.8818 0 432 429 7 -0.087 0 0.821 0 3592 3591 1 -0.948 0 0.8367 0 3592 3557 1 -0.113 0 0.827 0 447 453 7 -0.074 0 0.9796 0 447 450 7 -1.049 -1 0.7088 0 447 462 7 -0.915 0 0.8161 0 447 444 7 -0.065 0 0.7981 0 447 449 7 -0.099 0 0.9653 0 447 451 7 -0.98 0 0.7498 0 447 456 7 -1.028 -1 0.7301 0 447 459 7 -0.124 0 0.7371 0 2454 2458 10 -0.124 0 0.8068 0 2454 2461 10 -0.032 0 0.7005 0 2454 2456 10 -1.018 -1 0.7305 0 3189 3184 6 -61.971 -61 0.7079 0 3203 3623 6 -67.987 -67 0.8224 0 3203 3679 6 -67.988 -67 0.8569 0 3203 2810 6 -61.971 -61 0.7149 0 3203 2863 6 -68.676 -68 0.8143 0 3203 3687 6 -26.015 -26 0.7278 0 1068 769 3 -14.127 -14 0.7387 0 1068 884 3 -14.015 -14 0.8785 0 1068 916 3 -0.854 0 0.8736 0 4745 4743 27 -0.001 0 0.946 0 4745 4746 27 -0.988 0 0.7978 0 465 453 7 -0.055 0 0.8229 0 465 461 7 -0.052 0 0.9237 0 465 462 7 -0.121 0 0.9327 0 465 456 7 -0.073 0 0.9351 0 465 459 7 -1.036 -1 0.8518 0 465 449 7 -1.273 -1 0.808 0 4510 4506 3 -0.799 0 0.7645 0 1858 1854 4 -14.016 -14 0.7298 0 4546 4481 9 -547.831 -547 0.7544 0 2810 3184 6 -135.975 -135 0.8316 0 2810 3679 6 -130.615 -130 0.743 0 2810 3640 6 -136.664 -136 0.8078 0 2810 3687 6 -254.202 -254 0.7069 0 3617 1451 1 -52.091 -52 0.7789 0 3617 3934 1 -2.016 -2 0.7421 0 3617 3603 1 -24.06 -24 0.755 0 3617 3782 1 -240.186 -240 0.7242 0 3617 1670 1 -192.171 -192 0.7262 0 3617 4676 1 -0.048 0 0.9255 0 449 453 7 -0.009 0 0.7988 0 449 450 7 -0.984 0 0.879 0 449 462 7 -0.915 0 0.9318 0 449 456 7 -0.034 0 0.785 0 449 451 7 -0.963 0 0.9129 0 449 459 7 -2.016 -2 0.7266 0 449 429 7 -0.036 0 0.7053 0 636 638 14 -0.033 0 0.7097 0 636 635 14 -0.966 0 0.7067 0 636 642 14 -67.988 -67 0.7318 0 2706 3134 8 -0.066 0 0.8077 0 461 456 7 -0.018 0 0.8267 0 461 459 7 -0.003 0 0.8412 0 461 462 7 -0.019 0 0.8851 0 323 340 17 0.0 0 0.7965 0 375 379 26 -2.015 -2 0.7223 0 859 810 12 -0.073 0 0.7255 0 371 379 26 -42.084 -42 0.7338 0 3701 3934 1 -14.053 -14 0.7134 0 3701 3782 1 -0.06 0 0.9469 0 3604 3603 1 -194.127 -194 0.753 0 3604 4676 1 -44.026 -44 0.752 0 3897 3642 28 -88.052 -88 0.7815 0 3897 4436 28 -2.016 -2 0.8498 0 2322 2297 3 -127.145 -127 0.7468 0 2322 740 3 -2.07 -2 0.8488 0 2322 2296 3 -113.129 -113 0.7917 0 2322 874 3 -0.96 0 0.7622 0 2322 2333 3 -1.004 -1 0.7938 0 2322 2307 3 -301.218 -301 0.7078 0 2322 4338 3 -0.112 0 0.7846 0 884 916 3 -1.988 -1 0.7885 0 651 638 14 -2.057 -2 0.7935 0 651 635 14 -1.058 -1 0.7852 0 651 642 14 0.0 0 0.9238 0 3576 3580 11 0.0 0 0.8694 0 3576 3558 11 -0.003 0 0.8528 0 4433 4434 3 -8.003 -8 0.7553 0 4433 4506 3 -32.003 -32 0.7258 0 4433 4599 3 -7.044 -7 0.7055 0 4697 4676 1 -0.014 0 0.8156 0 451 453 7 -0.025 0 0.9654 0 451 450 7 -0.95 0 0.7107 0 451 462 7 -0.881 0 0.7457 0 451 456 7 -1.014 -1 0.7378 0 451 444 7 -0.929 0 0.7277 0 451 459 7 -54.047 -54 0.7552 0 810 192 12 -14.016 -14 0.7611 0 810 972 12 281.896 281 0.7234 0 2779 3184 6 835.271 835 0.7712 0 2779 2791 6 -0.861 0 0.7278 0 3591 3557 1 -23.999 -23 0.7113 0 4860 4824 24 -21.982 -21 0.7509 0 4860 4828 24 -68.375 -68 0.7617 0 2863 3262 6 655.85 655 0.7665 0 2863 2242 6 -67.487 -67 0.7188 0 2863 3244 6 -67.988 -67 0.7729 0 2863 3246 6 -14.016 -14 0.7114 0 4284 4381 9 -30.01 -30 0.7413 0 4284 4481 9 -278.297 -278 0.706 0 4925 3907 1 -304.313 -304 0.7263 0 4925 3771 1 -12.0 -12 0.7645 0 562 752 3 -14.015 -14 0.7503 0 562 409 3 -14.016 -14 0.7895 0 562 769 3 -26.016 -26 0.7331 0 562 916 3 -21.982 -21 0.7196 0 2247 2480 5 -0.84 0 0.8855 0 4077 4073 1 -0.485 0 0.9142 0 4077 4079 1 -1.003 -1 0.8812 0 4077 4086 1 -302.222 -302 0.7194 0 2297 4331 3 -125.129 -125 0.7171 0 2297 740 3 -111.113 -111 0.765 0 2297 874 3 -0.054 0 0.9335 0 2297 2296 3 -1.012 -1 0.811 0 2297 2307 3 -2.976 -2 0.7614 0 2297 2333 3 -303.234 -303 0.7488 0 2297 4338 3 -413.335 -413 0.7312 0 874 4331 3 -30.047 -30 0.7222 0 874 1258 3 -14.016 -14 0.7922 0 874 740 3 -111.059 -111 0.8498 0 874 2296 3 -112.012 -112 0.7535 0 874 2304 3 -112.125 -112 0.8444 0 874 2307 3 -114.089 -114 0.7285 0 874 2333 3 -414.347 -414 0.7548 0 874 4338 3 -28.956 -28 0.7041 0 4915 4975 2 -2.225 -2 0.7033 0 4915 4906 2 -23.076 -23 0.7076 0 4915 4878 2 -329.255 -329 0.7568 0 4915 3556 2 -26.016 -26 0.7512 0 4915 4876 2 -553.376 -553 0.7179 0 3184 2791 6 -547.831 -547 0.7265 0 3184 2808 6 417.872 417 0.7667 0 3184 3623 6 417.216 417 0.7092 0 3184 3640 6 -0.039 0 0.8314 0 450 453 7 -0.989 0 0.7401 0 450 444 7 -0.906 0 0.7656 0 450 456 7 -0.954 0 0.7488 0 450 459 7 -0.975 0 0.7342 0 450 462 7 -84.021 -84 0.7344 0 3390 3934 1 -55.99 -55 0.7087 0 3390 3782 1 -113.346 -113 0.715 0 3390 4121 1 -8.027 -8 0.7144 0 1849 1762 22 -0.057 0 0.95 0 1849 1851 22 -1.15 -1 0.704 0 2193 2179 35 -0.085 0 0.8316 0 444 435 7 -26.015 -26 0.7693 0 4890 4947 30 -2.016 -2 0.8111 0 4676 4674 1 -194.187 -194 0.7637 0 4676 3603 1 -170.127 -170 0.7052 0 4676 3771 1 -510.461 -510 0.7105 0 4676 578 1 -12.001 -12 0.7987 0 4676 4706 1 -14.015 -14 0.902 0 1461 1249 15 -12.948 -12 0.7352 0 1461 1259 15 -238.266 -238 0.782 0 3172 4608 21 -11.961 -11 0.7418 0 1382 1568 19 -0.112 0 0.7049 0 1382 1344 19 -508.445 -508 0.7164 0 4674 578 1 -276.298 -276 0.7026 0 4674 3069 1 -27.236 -27 0.774 0 4674 4735 1 -130.615 -130 0.7292 0 2808 3640 6 -2.016 -2 0.8498 0 3920 3934 1 -276.206 -276 0.9268 0 3920 4922 1 -2.015 -2 0.9372 0 3920 3907 1 -28.031 -28 0.8328 0 3920 3771 1 -26.015 -26 0.8421 0 3920 3782 1 -154.097 -154 0.7074 0 3920 4706 1 -271.251 -271 0.7438 0 3920 4910 1 -2.017 -2 0.7454 0 4824 4828 24 -27.995 -27 0.8355 0 2040 1670 1 -126.048 -126 0.7456 0 2040 3069 1 -0.387 0 0.8096 0 3246 3262 6 587.862 587 0.7417 0 3246 2242 6 -0.501 0 0.7488 0 3246 3244 6 587.475 587 0.735 0 2242 3262 6 588.363 588 0.701 0 2242 3244 6 -2.016 -2 0.7506 0 2292 2307 3 -4.955 -4 0.7669 0 4910 4922 1 -273.266 -273 0.7123 0 4910 3907 1 -1.031 -1 0.7912 0 429 423 7 -0.951 0 0.754 0 429 435 7 -0.034 0 0.8957 0 429 434 7 -1.012 -1 0.952 0 4338 4331 3 -24.0 -24 0.8937 0 4338 4506 3 -303.288 -303 0.7996 0 4338 2296 3 -48.0 -48 0.779 0 4338 4599 3 -302.222 -302 0.7319 0 4338 2307 3 -0.689 0 0.8132 0 3687 3679 6 -1.065 -1 0.7636 0 434 423 7 -0.917 0 0.7278 0 434 435 7 -28.106 -28 0.7059 0 4979 4919 31 -125.98 -125 0.7227 0 2302 740 3 -0.161 0 0.7473 0 2302 2307 3 -4.031 -4 0.788 0 3907 3934 1 -278.221 -278 0.9103 0 3907 4922 1 -26.016 -26 0.8726 0 3907 3771 1 -455.448 -455 0.7372 0 4457 578 1 0.0 0 0.8664 0 2458 2461 10 -0.829 0 0.725 0 2179 2170 35 -0.915 0 0.8589 0 459 453 7 -0.021 0 0.9757 0 459 462 7 -0.048 0 0.9981 0 459 456 7 -154.043 -154 0.8175 0 1670 3069 1 -78.104 -78 0.7258 0 1670 578 1 -0.855 0 0.889 0 4746 4743 27 -26.015 -26 0.8067 0 4599 4491 3 -24.0 -24 0.8691 0 4599 4506 3 -14.016 -14 0.7488 0 3722 3625 13 0.0 0 0.8435 0 2726 2730 29 -1.042 -1 0.7585 0 885 920 20 -28.034 -28 0.7593 0 4760 4828 24 -122.109 -122 0.7346 0 4706 4922 1 -182.128 -182 0.7525 0 4706 3771 1 -522.462 -522 0.7338 0 4706 578 1 -2.94 -2 0.722 0 4876 4878 2 -1.004 -1 0.754 0 2474 2461 10 -302.276 -302 0.7854 0 4331 2296 3 -24.0 -24 0.8706 0 4331 4498 3 -24.0 -24 0.71 0 4328 4491 3 -6.016 -6 0.7315 0 3679 3623 6 -21.984 -21 0.7176 0 4073 3934 1 -1.325 -1 0.7209 0 4073 4079 1 -1.067 -1 0.7441 0 1259 1249 15 -57.047 -57 0.8021 0 3557 3934 1 -29.016 -29 0.7801 0 3557 3782 1 -13.979 -13 0.7215 0 3848 3771 1 -26.016 -26 0.8595 0 3848 3983 1 -12.036 -12 0.7978 0 1359 1568 19 -0.037 0 0.7309 0 1359 1344 19 -28.031 -28 0.7721 0 1452 1000 32 -232.147 -232 0.7793 0 3069 578 1 0.0 0 0.8209 0 3558 3571 11 -0.518 0 0.7139 0 4079 4086 1 -0.93 0 0.8769 0 642 638 14 -0.999 0 0.8815 0 642 635 14 0.0 0 0.7683 0 156 157 23 -0.97 0 0.8855 0 156 148 23 -340.334 -340 0.7159 0 578 3771 1 -412.405 -412 0.7089 0 578 4194 1 -544.217 -544 0.7339 0 578 4753 1 -0.867 0 0.877 0 453 456 7 -0.936 0 0.8372 0 453 462 7 0.0 0 0.8568 0 2862 2865 34 -125.075 -125 0.723 0 2296 740 3 -0.953 0 0.711 0 2296 2304 3 -1.066 -1 0.8694 0 2296 2307 3 -3.03 -3 0.7634 0 2296 2333 3 -39.994 -39 0.7404 0 3405 3185 18 -0.069 0 0.975 0 456 462 7 -28.031 -28 0.98 0 3782 3934 1 -2.016 -2 0.8173 0 3782 3771 1 -41.974 -41 0.763 0 3782 3487 1 -12.073 -12 0.7635 0 1344 1568 19 -68.062 -68 0.7192 0 409 1258 3 -28.031 -28 0.7741 0 409 769 3 -40.031 -40 0.8292 0 409 916 3 -126.141 -126 0.7648 0 2307 740 3 -0.113 0 0.7578 0 2307 2304 3 -1.964 -1 0.7242 0 2307 2333 3 -135.975 -135 0.71 0 3134 3985 8 -2.015 -2 0.7481 0 4506 4491 3 -1.012 -1 0.8988 0 4506 4498 3 -70.005 -70 0.7624 0 3487 3934 1 -304.237 -304 0.8216 0 4922 3771 1 -12.0 -12 0.823 0 916 769 3 0.0 0 0.7943 0 3571 3559 11 -0.858 0 0.7556 0 4314 4322 36 -32.027 -32 0.7803 0 760 306 25 -0.069 0 0.8518 0 635 638 14 -1.011 -1 0.8241 0 4481 4476 9 nf_output/networking/component_summary.tsv0000644000000000000000000000045015112226656020310 0ustar rootrootcomponent_id number_of_nodes number_of_edges 1 37 74 3 29 65 7 17 65 6 15 28 2 5 6 10 4 5 9 4 4 14 4 9 11 4 4 12 3 3 24 3 4 19 3 5 27 2 3 8 2 2 26 2 2 28 2 2 22 2 2 35 2 2 15 2 3 23 2 2 33 1 1 16 1 1 4 1 1 17 1 1 5 1 1 30 1 1 21 1 1 31 1 1 13 1 1 29 1 1 20 1 1 32 1 1 34 1 1 18 1 1 36 1 1 25 1 1 nf_output/networking/clustersummary_with_network.tsv0000644000000000000000000015747315112226637022455 0ustar rootrootcluster index number of spectra parent mass precursor charge precursor mass sum(precursor intensity) RTMean component SpectrumID #Scan# SpectrumFile LibraryName MQScore TIC_Query RT_Query MZErrorPPM SharedPeaks MassDiff SpecMZ SpecCharge FileScanUniqueID NumberHits Compound_Name Ion_Source Instrument Compound_Source PI Data_Collector Adduct Precursor_MZ ExactMass Charge CAS_Number Pubmed_ID Smiles INCHI INCHI_AUX Library_Class IonMode Organism LibMZ UpdateWorkflowName LibraryQualityString tags molecular_formula InChIKey InChIKey-Planar superclass class subclass npclassifier_superclass npclassifier_class npclassifier_pathway library_usi 2 2 159.013 1 159.013 2195560.0 41.84275 -1 5 2 161.081 0 161.081 4029860.0 26.842583333333334 -1 8 2 163.039 1 163.039 7780750.0 27.896083333333337 -1 9 6 163.977 1 163.977 30785600.0 23.324024999999995 -1 12 2 164.955 0 164.955 1542580.0 19.356166666666667 -1 22 2 171.019 0 171.019 3144220.0 33.13291666666667 -1 29 7 173.029 1 173.029 19165400.0 38.56504761904762 -1 32 3 174.955 0 174.955 3924140.0 22.926827777777778 -1 40 2 175.096 0 175.096 3265520.0 29.145166666666668 -1 42 5 176.935 0 176.935 3793710.0 29.474400000000003 -1 52 2 180.972 1 180.972 1688740.0 36.88625 -1 54 19 181.049 1 181.049 100852000.0 25.206767807017545 -1 56 2 181.049 1 181.049 10731100.0 16.25541666666667 -1 62 19 181.086 1 181.086 120770000.0 20.43703245614035 -1 67 4 181.987 0 181.987 8054080.0 38.44895833333334 -1 80 4 185.132 0 185.132 6572380.0 6.302995833333333 -1 88 5 190.013 0 190.013 27362100.0 23.62633333333333 -1 90 2 190.013 1 190.013 1656940.0 9.689608333333334 -1 105 2 190.013 0 190.013 14103000.0 27.103 -1 114 3 190.013 1 190.013 2911540.0 40.00405555555556 -1 127 2 190.123 1 190.123 5000300.0 2.98155 -1 128 13 191.019 0 191.019 88459700.0 25.162115384615387 -1 130 3 191.019 0 191.019 18379000.0 24.60722222222222 -1 137 2 192.022 1 192.022 16972800.0 29.19158333333333 -1 138 2 192.022 1 192.022 14641600.0 25.29583333333333 -1 143 3 193.122 1 193.122 13453500.0 4.461647222222222 -1 148 37 194.118 1 194.118 99042500.0 26.17918298198198 23 153 2 194.154 0 194.154 8175400.0 5.034416666666666 -1 156 35 195.088 0 195.088 80712200.0 26.69357210952381 23 157 7 195.088 0 195.088 16651200.0 29.01869523809524 23 163 2 196.003 0 196.003 3624220.0 35.54625 -1 174 5 197.132 0 197.132 10613300.0 9.218003333333334 -1 176 6 198.917 0 198.917 2834090.0 22.546694444444444 -1 189 2 199.075 0 199.075 1994660.0 25.809083333333334 -1 192 2 199.148 0 199.148 3217120.0 4.1315333333333335 12 205 7 203.059 0 203.059 7638250.0 30.40709523809524 -1 209 3 203.179 1 203.179 4993070.0 11.995583333333334 -1 215 2 204.029 1 204.029 4206860.0 9.628758333333334 -1 255 6 205.122 0 205.122 9002560.0 26.378027777777778 -1 262 4 205.988 0 205.988 6808380.0 30.1285 -1 273 3 208.097 0 208.097 6583550.0 31.79327777777777 -1 274 2 208.131 1 208.131 6252720.0 2.3633333333333333 -1 276 3 209.115 1 209.115 3750330.0 24.25527777777777 -1 291 4 211.133 1 211.133 7133300.0 9.408991666666669 -1 294 2 211.148 0 211.148 5241860.0 5.7938833333333335 -1 298 4 213.127 1 213.127 11969700.0 6.335970833333333 -1 306 3 214.917 0 214.917 3749300.0 21.96458277777777 25 307 39 215.009 1 215.009 586249000.0 22.325769743589746 -1 322 3 215.179 1 215.179 2892410.0 30.282833333333333 -1 323 25 215.993 0 215.993 356392000.0 23.481217333333333 17 328 3 215.993 0 215.993 38738000.0 24.13738888888889 -1 335 2 215.993 0 215.993 26234700.0 33.150333333333336 -1 340 2 216.012 1 216.012 26933400.0 27.048916666666667 17 346 2 216.928 0 216.928 5407000.0 23.118666666666662 -1 357 2 217.154 1 217.154 5879950.0 3.541125 -1 358 3 217.159 1 217.159 17354600.0 7.438522222222222 -1 371 4 219.101 1 219.101 6311940.0 10.571925 26 375 14 219.174 1 219.174 18363200.0 24.470569047619048 26 379 8 219.174 1 219.174 9910990.0 19.161227083333333 26 409 4 219.211 0 219.211 4375030.0 30.492 3 412 2 220.134 0 220.134 4461570.0 4.5939250000000005 -1 414 13 220.934 0 220.934 26074500.0 26.76823076923077 -1 417 3 220.965 0 220.965 1755800.0 38.136 -1 423 2 221.081 0 221.081 10039800.0 2.6151916666666666 7 424 2 221.117 0 221.117 5235800.0 11.848475 -1 429 72 222.112 0 222.112 368038000.0 21.479567136574072 7 432 3 222.121 0 222.121 22143900.0 2.119063888888889 7 434 4 222.146 1 222.146 31379800.0 3.1756562500000003 7 435 78 223.063 1 223.063 527278000.0 22.58994244123932 7 439 2 223.095 0 223.095 17488900.0 9.623225 7 444 2 223.148 0 223.148 15532600.0 8.60855 7 447 2 224.063 0 224.063 18886000.0 36.749 7 449 83 224.128 0 224.128 556588000.0 22.696856070281125 7 450 2 224.137 0 224.137 17451700.0 3.5060083333333334 7 451 3 224.162 0 224.162 27672000.0 4.490544444444445 7 453 2 224.176 0 224.176 25831500.0 3.7358916666666673 7 456 33 225.043 0 225.043 196357000.0 24.96591616161616 7 459 67 225.091 0 225.091 314264000.0 21.313764601990048 7 461 6 225.109 0 225.109 11173500.0 30.19725 7 462 2 225.112 0 225.112 12452500.0 3.44125 7 464 4 225.159 0 225.159 57551500.0 2.4106375 7 465 4 225.164 0 225.164 34787700.0 8.491620833333334 7 467 3 226.18 0 226.18 13998700.0 4.450166666666667 -1 468 22 226.951 0 226.951 104468000.0 23.10454015151516 -1 475 2 227.106 0 227.106 14789300.0 25.81425 -1 478 5 227.143 0 227.143 19911700.0 7.131829999999999 -1 483 3 227.179 1 227.179 5403390.0 9.324905555555556 -1 534 2 229.049 0 229.049 5748230.0 1.0675258333333333 -1 535 5 229.05 0 229.05 9816260.0 30.329633333333334 -1 553 2 232.928 0 232.928 5817050.0 16.493630833333334 -1 559 3 233.153 0 233.153 11055700.0 2.923465 -1 562 3 233.226 0 233.226 3049480.0 30.525611111111107 3 571 2 235.096 0 235.096 9831080.0 1.082515 -1 574 4 235.133 0 235.133 5721070.0 22.319541666666662 -1 576 2 235.144 0 235.144 8491400.0 2.9531416666666668 -1 578 6 235.169 0 235.169 4772120.0 30.288833333333333 1 583 2 235.169 0 235.169 1933390.0 22.3825 -1 584 16 235.169 0 235.169 16053200.0 28.37135 -1 598 2 235.169 0 235.169 3023090.0 7.331341666666667 -1 633 5 236.172 0 236.172 43845000.0 5.029623333333333 -1 634 2 236.201 0 236.201 14668900.0 8.113291666666665 -1 635 66 237.079 1 237.079 376801000.0 23.37060421717172 14 636 3 237.112 0 237.112 23339100.0 6.722671666666668 14 638 24 237.148 0 237.148 145938000.0 24.121474305555555 14 642 2 238.078 0 238.078 25585800.0 18.20025 14 651 3 239.136 0 239.136 10049700.0 3.151616666666667 14 653 5 239.143 1 239.143 12479500.0 8.535123333333335 -1 698 2 241.049 0 241.049 9391320.0 1.0363725 -1 704 4 241.158 1 241.158 6967340.0 6.750533333333333 -1 740 7 243.21 1 243.21 6765580.0 30.239738095238096 3 748 2 245.128 0 245.128 4997740.0 1.5034325 -1 752 2 245.226 1 245.226 2080120.0 22.822333333333333 3 760 3 246.944 0 246.944 3320720.0 21.88481333333333 25 766 2 247.144 1 247.144 7259870.0 2.817031666666667 -1 769 3 247.242 0 247.242 2586220.0 30.33055555555556 3 771 16 248.96 1 248.96 21426100.0 39.26985416666667 -1 797 2 249.185 1 249.185 1368160.0 14.336133333333333 -1 808 2 253.141 0 253.141 3238420.0 2.92775 -1 810 3 253.195 1 253.195 5579270.0 7.483788888888888 12 832 35 254.926 0 254.926 32310500.0 21.26517685714286 -1 841 4 254.926 0 254.926 2688300.0 18.902091666666667 -1 851 2 254.926 0 254.926 1361600.0 36.59425 -1 859 3 255.21 1 255.21 4914920.0 10.722344444444444 12 874 6 257.226 0 257.226 4386760.0 30.699638888888888 3 879 2 259.06 0 259.06 3279070.0 2.445958333333333 -1 884 10 259.13 1 259.13 65731200.0 29.8202 3 885 6 259.13 1 259.13 31607600.0 20.884666666666668 20 914 5 259.169 0 259.169 22967000.0 21.834566666666667 -1 916 5 259.242 0 259.242 30174300.0 30.558933333333336 3 920 3 260.172 0 260.172 22819800.0 23.328444444444443 20 932 2 261.112 0 261.112 7050220.0 5.826683333333333 -1 972 2 267.211 1 267.211 4178910.0 3.843625 12 993 2 270.279 1 270.279 2800040.0 23.299166666666665 -1 994 2 270.315 1 270.315 2845940.0 16.691241666666667 -1 995 2 271.023 1 271.023 3944010.0 2.7654500000000004 -1 997 2 271.169 0 271.169 4407600.0 6.3894 -1 999 3 271.205 0 271.205 5298860.0 5.885555555555555 -1 1000 33 271.263 1 271.263 31499300.0 22.82908563636364 32 1001 3 271.263 0 271.263 2748570.0 34.33666666666667 -1 1049 11 273.206 1 273.206 20321100.0 29.63430303030303 -1 1066 2 273.206 1 273.206 3344010.0 24.995916666666663 -1 1068 2 273.257 0 273.257 4555230.0 30.268500000000003 3 1086 2 277.18 0 277.18 1563820.0 13.918333333333331 -1 1089 6 277.216 0 277.216 5559590.0 22.08261111111111 -1 1135 2 279.159 0 279.159 3477390.0 24.33758333333333 -1 1184 2 282.279 1 282.279 5115990.0 23.66733333333333 -1 1189 2 283.108 0 283.108 3296760.0 1.6136583333333334 -1 1192 2 283.169 1 283.169 3953770.0 9.571216666666668 -1 1198 3 283.205 1 283.205 4231060.0 8.435877777777778 -1 1201 2 283.262 1 283.262 2005620.0 24.38925 -1 1208 2 283.263 1 283.263 2401400.0 9.29215 -1 1212 2 283.263 1 283.263 2137330.0 22.264000000000003 -1 1233 2 284.294 1 284.294 3440110.0 24.96175 -1 1234 2 284.331 1 284.331 3686140.0 16.535808333333332 -1 1243 2 285.221 1 285.221 4162100.0 3.787908333333333 -1 1249 4 287.055 1 287.055 97970800.0 1.8712204166666664 15 1252 2 287.175 1 287.175 2639710.0 4.840425 -1 1258 5 287.273 0 287.273 4139050.0 30.10793333333333 3 1259 2 288.122 0 288.122 52998500.0 1.0681158333333334 15 1262 3 288.289 1 288.289 4010140.0 8.598777777777778 -1 1263 20 864.751 3 288.917 49641700.0 25.753485833333333 -1 1275 8 288.953 0 288.953 6793720.0 41.001583333333336 -1 1287 2 289.181 0 289.181 2886350.0 37.8635 -1 1289 2 289.191 1 289.191 3724060.0 3.378475 -1 1296 7 291.195 1 291.195 6966330.0 24.51430714285714 -1 1312 4 291.197 1 291.197 4542380.0 2.782775 -1 1334 2 294.919 0 294.919 1407850.0 37.91941666666666 -1 1336 5 294.92 0 294.92 3838660.0 35.952600000000004 -1 1344 4 295.151 0 295.151 56384000.0 31.05733333333333 19 1359 2 295.188 1 295.188 19868300.0 24.786166666666663 19 1360 2 295.188 1 295.188 24632200.0 27.057 -1 1363 2 295.188 1 295.188 17311000.0 19.49233333333333 -1 1381 2 295.226 1 295.226 3029710.0 11.990983333333332 -1 1382 3 295.263 0 295.263 33052800.0 24.42822222222222 19 1423 2 299.061 1 299.061 4907950.0 18.72464325 -1 1431 2 299.061 1 299.061 4033630.0 4.602166666666667 -1 1444 2 299.149 1 299.149 3509410.0 7.92715 -1 1448 8 299.2 1 299.2 21102100.0 5.96824375 -1 1449 2 299.201 0 299.201 2746840.0 9.646725 -1 1451 2 299.257 0 299.257 1671310.0 26.24025 1 1452 2 299.294 0 299.294 2246100.0 27.22908333333333 32 1461 2 301.07 1 301.07 13253400.0 1.0310675 15 1548 2 304.284 1 304.284 3080060.0 10.195125 -1 1565 3 307.19 1 307.19 2294150.0 10.625766666666667 -1 1568 6 307.224 1 307.224 7706550.0 21.85794444444444 19 1650 9 311.169 1 311.169 19184200.0 10.850237037037038 -1 1665 2 313.045 1 313.045 2894760.0 9.650408333333331 -1 1670 17 313.273 0 313.273 30099300.0 27.4693137254902 1 1721 2 315.195 0 315.195 2400770.0 1.7572666666666668 -1 1726 2 315.264 1 315.264 4027540.0 4.189041666666666 -1 1734 2 316.948 1 316.948 788428.0 5.101283333333333 -1 1738 2 316.948 1 316.948 1727540.0 37.22208333333333 -1 1739 7 316.948 1 316.948 4358840.0 39.98607142857144 -1 1744 2 316.948 0 316.948 1245710.0 39.98633333333333 -1 1762 2 317.208 1 317.208 7063480.0 30.982666666666667 22 1806 2 321.06 0 321.06 1753480.0 2.6019500000000004 -1 1807 2 321.075 0 321.075 7457480.0 1.1698825 -1 1810 3 321.24 1 321.24 2420980.0 20.563944444444445 -1 1812 2 321.242 0 321.242 2036950.0 4.0941833333333335 -1 1817 32 322.914 0 322.914 23764600.0 14.81570640625 -1 1821 2 322.914 1 322.914 1193340.0 41.33366666666667 -1 1838 3 323.185 0 323.185 2487280.0 6.8995500000000005 -1 1849 2 325.235 0 325.235 9606760.0 20.81975 22 1851 73 325.292 1 325.292 120029000.0 22.77315739726028 22 1854 3 326.209 0 326.209 9212630.0 9.222244444444444 4 1858 29 327.008 0 327.008 34990700.0 11.217574827586208 4 1867 7 327.289 0 327.289 16973400.0 23.850952380952386 -1 1873 14 328.88 0 328.88 7259160.0 13.268919047619049 -1 1929 4 331.06 0 331.06 3771760.0 10.0392875 -1 1937 2 331.19 0 331.19 2774650.0 8.48675 -1 1955 2 333.167 0 333.167 1268580.0 30.953333333333333 -1 1959 2 333.167 1 333.167 2088530.0 14.069233333333331 -1 1979 2 335.221 1 335.221 9445950.0 5.350508333333334 -1 1982 3 335.255 1 335.255 5951090.0 26.61177777777777 -1 1999 2 337.201 1 337.201 3500810.0 9.9394 -1 2020 2 339.25 0 339.25 2284250.0 21.802 -1 2032 2 341.196 0 341.196 2148290.0 6.327591666666667 -1 2040 9 341.268 0 341.268 10956200.0 27.561055555555555 1 2041 5 341.268 0 341.268 6632970.0 29.83466666666667 -1 2042 2 341.268 0 341.268 2101290.0 29.278416666666665 -1 2051 2 341.305 0 341.305 3097440.0 25.596833333333336 -1 2055 2 342.242 0 342.242 17717200.0 12.749525000000002 -1 2064 49 343.339 1 343.339 504237000.0 22.937252040816325 -1 2102 2 349.07 1 349.07 4838330.0 3.065643333333333 -1 2109 2 349.2 1 349.2 3974070.0 9.561483333333332 -1 2117 3 350.892 0 350.892 3312210.0 32.50066666666667 -1 2120 3 350.892 0 350.892 2974010.0 30.9675 -1 2140 2 353.201 1 353.201 2157460.0 1.0396941666666666 -1 2168 3 354.204 1 354.204 4277740.0 10.41895 -1 2169 2 354.204 0 354.204 3665470.0 5.630908333333334 -1 2170 2 354.24 0 354.24 11878400.0 12.882225 35 2171 2 354.925 1 354.925 803984.0 41.70816666666667 -1 2172 5 354.925 1 354.925 1825860.0 38.79403333333333 -1 2179 3 355.069 0 355.069 12862200.0 26.94838888888889 35 2180 2 355.081 1 355.081 3391620.0 2.7289841666666668 -1 2184 3 355.211 0 355.211 5824540.0 9.120061111111111 -1 2189 2 355.368 1 355.368 1680570.0 16.698749999999997 -1 2193 7 356.219 1 356.219 11778000.0 6.661471904761905 35 2195 8 356.909 0 356.909 5727820.0 30.164375 -1 2203 3 357.203 1 357.203 2943770.0 5.814044444444445 -1 2242 17 1086.76 3 362.921 20684300.0 28.435578431372548 6 2246 9 363.086 0 363.086 21856600.0 10.231081481481482 -1 2247 5 363.086 1 363.086 4563530.0 12.038943333333332 5 2261 2 365.195 1 365.195 1656110.0 6.990075000000001 -1 2283 10 367.282 0 367.282 50692700.0 29.99956666666667 -1 2292 7 367.335 0 367.335 41909400.0 30.682761904761907 3 2296 14 368.285 0 368.285 598158000.0 29.130214285714285 3 2297 3 368.339 0 368.339 245076000.0 31.493 3 2302 3 369.19 0 369.19 6143740.0 4.945322222222222 3 2304 2 369.238 0 369.238 4426240.0 12.341 3 2307 63 369.351 1 369.351 775829000.0 18.197058423280424 3 CCMSLIB00003138970 2307.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.793448 56220.1 0.0 0.0 8.0 0.0 369.351 1.0 temp/specs_ms.mgf2307 1.0 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1.0 566881.0 3.0 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 2308 15 369.351 1 369.351 15817900.0 32.46528777777778 -1 2309 2 369.351 0 369.351 2100200.0 35.11991666666667 -1 2322 7 370.355 1 370.355 24759000.0 24.20569047619048 3 2333 12 371.315 0 371.315 194452000.0 28.96066666666667 3 2374 2 377.163 1 377.163 1642350.0 18.15158333333333 -1 2386 7 379.081 1 379.081 25973000.0 8.215691666666668 -1 2387 2 379.081 1 379.081 2282320.0 14.926141666666666 -1 2391 2 379.211 0 379.211 1696230.0 8.169408333333333 -1 2407 4 381.06 1 381.06 8632330.0 4.530760416666666 -1 2417 2 381.261 1 381.261 4731310.0 24.4415 -1 2430 2 381.261 1 381.261 10680600.0 21.16433333333333 -1 2451 2 383.183 0 383.183 6689250.0 8.386983333333333 -1 2454 3 383.206 0 383.206 6253810.0 6.878233333333333 10 2456 2 383.238 0 383.238 7900180.0 12.053308333333334 10 2458 63 383.33 1 383.33 108832000.0 22.28055112698413 10 2461 15 383.33 1 383.33 14986800.0 29.76803888888889 10 2474 3 384.334 1 384.334 5486750.0 26.822888888888887 10 2480 3 385.068 0 385.068 3090940.0 11.48245 5 2488 2 385.237 0 385.237 2401700.0 26.775166666666667 -1 2505 6 390.902 1 390.902 3101850.0 6.255175 -1 2511 2 390.902 1 390.902 822496.0 34.33141666666667 -1 2531 2 391.174 1 391.174 2591870.0 3.942225 -1 2572 2 393.297 1 393.297 9937340.0 29.365 -1 2588 2 395.076 1 395.076 2452700.0 5.881225000000001 -1 2595 2 395.276 1 395.276 2711310.0 20.3855 -1 2612 11 396.867 0 396.867 6226640.0 12.402718181818182 16 2614 4 396.867 0 396.867 2665310.0 9.286129166666669 16 2618 2 397.091 0 397.091 1892790.0 8.323958333333334 -1 2628 2 397.238 1 397.238 8415920.0 24.491333333333337 -1 2633 2 398.149 1 398.149 14882200.0 1.7065741666666665 -1 2657 2 401.217 1 401.217 1961520.0 6.349516666666666 -1 2698 2 409.328 0 409.328 1805740.0 31.332166666666662 -1 2706 9 412.883 1 412.883 3492650.0 12.97773148148148 8 2709 2 413.086 1 413.086 14058700.0 3.146708333333333 -1 2711 2 413.086 1 413.086 2781040.0 6.227766666666666 -1 2715 2 413.233 1 413.233 3097230.0 20.69466666666667 -1 2726 5 413.266 1 413.266 7507590.0 26.544166666666666 29 2730 2 413.266 1 413.266 2986570.0 31.82125 29 2742 2 413.266 1 413.266 2449550.0 21.18608333333333 -1 2779 6 1254.62 3 418.874 26920600.0 31.528333333333336 6 2791 5 419.351 0 419.351 8492350.0 30.752033333333333 6 2798 2 421.243 1 421.243 1976900.0 9.502625 -1 2808 2 424.896 0 424.896 2715810.0 29.21208333333333 6 2810 7 424.896 0 424.896 13269100.0 30.20688095238096 6 2820 4 424.929 1 424.929 1681810.0 37.18779166666666 -1 2862 2 430.913 0 430.913 4656130.0 31.413 34 2863 8 430.913 0 430.913 10548900.0 27.891479166666667 6 2865 2 430.913 0 430.913 5037650.0 31.412666666666667 34 2895 2 437.084 1 437.084 4318000.0 1.047823333333333 -1 2912 2 441.201 1 441.201 3548820.0 1.8610833333333328 -1 CCMSLIB00005742410 2912.0 specs_ms.mgf MASSBANK.mgf 0.774042 1958.87 0.0 2.28258 4.0 0.00100708 441.201 1.0 temp/specs_ms.mgf2912 1.0 Massbank:PR311024 Diferuloyl putrescine ESI qTof Isolated Massbank Massbank M+H 441.202 0.0 1.0 OC(=NCCCCN=C(O)C=CC=1C=CC(O)=C(OC)C=1)C=CC=2C=CC(O)=C(OC)C=2 1S/C24H28N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-12,15-16,27-28H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30) 3.0 Positive MASSBANK 441.202 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H28N2O6 CHEMZHJQHCVLFI-UHFFFAOYSA-N CHEMZHJQHCVLFI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3)|Diarylheptanoids Cinnamic acids and derivatives|Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005742410 2918 2 441.263 1 441.263 6086180.0 10.007308333333333 -1 2921 7 441.299 0 441.299 10921100.0 28.830547619047618 -1 2927 3 442.303 0 442.303 10271900.0 27.0595 -1 2935 2 445.237 1 445.237 3923510.0 9.582866666666668 -1 3003 3 458.889 1 458.889 1237580.0 5.2493944444444445 -1 3004 4 458.889 1 458.889 1752110.0 4.136454166666667 -1 3006 2 458.889 1 458.889 753180.0 4.886855000000001 -1 3022 2 459.274 1 459.274 2528960.0 11.099466666666668 -1 3030 4 461.329 1 461.329 4875900.0 27.66875 -1 3031 2 462.361 1 462.361 3101730.0 29.50241666666667 -1 3034 3 463.247 1 463.247 4599030.0 7.675255555555554 -1 3041 13 464.855 0 464.855 7714710.0 14.598569230769233 -1 3055 2 465.301 0 465.301 2884460.0 29.312416666666667 -1 3067 2 467.316 1 467.316 1197080.0 25.19033333333333 -1 3069 7 467.316 1 467.316 28248400.0 30.640571428571427 1 3119 5 475.414 1 475.414 7473890.0 31.38583333333333 -1 3134 31 480.871 1 480.871 20390400.0 27.215288387096773 8 3164 3 483.274 1 483.274 1995320.0 7.779844444444445 -1 3171 2 483.311 0 483.311 3201450.0 28.786416666666668 -1 3172 4 483.311 1 483.311 27914600.0 29.617 21 3184 5 972.727 2 486.863 3045430.0 30.964366666666667 6 3185 2 487.15 1 487.15 1795140.0 3.7662333333333335 18 3189 2 973.745 2 487.372 3331310.0 29.4885 6 3203 7 492.884 1 492.884 7792430.0 29.9969761904762 6 3210 2 492.916 1 492.916 820833.0 36.53041666666667 -1 3244 2 498.4 0 498.4 9448250.0 30.542 6 3246 6 498.901 0 498.901 12467900.0 29.688111111111112 6 3252 3 499.266 1 499.266 3053960.0 14.236705555555554 -1 3253 3 499.266 1 499.266 1930630.0 16.0776 -1 3255 3 499.267 1 499.267 7616870.0 9.619844444444444 -1 3260 2 499.269 1 499.269 1743060.0 8.150683333333333 -1 3262 3 499.288 0 499.288 7292440.0 30.2905 6 3271 2 501.284 1 501.284 1335890.0 8.756425 -1 3290 4 506.083 1 506.083 24253800.0 10.48015 -1 3348 3 517.277 1 517.277 50319100.0 10.139744444444444 -1 3353 2 517.316 1 517.316 11800600.0 9.532475 -1 3360 2 518.309 0 518.309 2773170.0 7.681324999999999 -1 3362 2 519.258 1 519.258 2439100.0 3.2202166666666665 -1 3390 3 521.529 0 521.529 9050180.0 30.4845 1 3405 2 527.144 0 527.144 2094990.0 5.136708333333333 18 3415 2 528.271 0 528.271 5038790.0 10.019808333333334 -1 3422 3 529.277 1 529.277 3599820.0 11.322077777777778 -1 3430 4 529.461 1 529.461 8235360.0 31.325875 -1 3439 2 531.311 1 531.311 2008570.0 6.328774999999999 -1 3443 2 532.301 0 532.301 4983720.0 8.946750000000002 -1 3445 4 532.843 0 532.843 2091160.0 11.430566666666667 -1 3446 3 532.843 1 532.843 1613780.0 9.7432 -1 3484 2 535.326 0 535.326 4156360.0 9.56035 -1 3487 4 535.545 0 535.545 5290990.0 31.625125 1 3495 5 537.321 1 537.321 7114220.0 9.889313333333332 -1 3499 2 537.376 1 537.376 1078730.0 24.521083333333333 -1 3505 2 539.337 1 539.337 4290000.0 10.858441666666668 -1 3506 2 539.485 0 539.485 2372350.0 31.703 -1 3512 2 541.316 1 541.316 1580130.0 7.105666666666666 -1 3522 2 543.511 1 543.511 1861910.0 30.211916666666667 -1 3534 3 545.326 1 545.326 3760170.0 10.447033333333334 -1 3539 2 546.4 1 546.4 1014010.0 20.785833333333333 -1 3552 3 547.341 1 547.341 4177360.0 26.23077777777777 -1 3556 3 547.545 1 547.545 3709660.0 30.67277777777777 2 3557 5 548.503 1 548.503 13753400.0 31.0246 1 3558 8 548.859 1 548.859 5147370.0 33.22896083333333 11 3559 4 548.859 1 548.859 2885670.0 10.147347916666666 11 3571 2 548.859 1 548.859 1297440.0 1.8504991666666668 11 3576 2 548.859 1 548.859 1323100.0 40.34408333333333 11 3580 6 548.859 1 548.859 4432160.0 41.60958333333333 11 3590 3 549.321 1 549.321 3189050.0 7.425161111111111 -1 3591 3 549.364 1 549.364 25843400.0 31.346388888888885 1 3592 2 549.451 1 549.451 4760890.0 30.317083333333333 1 3601 4 551.337 1 551.337 4619910.0 8.9916375 -1 3603 2 551.443 0 551.443 6119590.0 32.16008333333333 1 3604 4 551.503 0 551.503 24227000.0 31.205875 1 3612 2 553.316 1 553.316 2016130.0 4.332225 -1 3617 7 553.459 1 553.459 21974000.0 30.43647619047619 1 3623 2 554.855 0 554.855 10317300.0 32.403333333333336 6 3625 2 555.14 1 555.14 1817530.0 3.0519333333333334 13 3640 5 555.511 1 555.511 7643310.0 28.81636666666667 6 3642 2 556.442 1 556.442 1259930.0 21.443416666666664 28 3648 2 557.309 1 557.309 1377770.0 15.265558333333331 -1 3662 4 558.888 1 558.888 1630210.0 41.416 -1 3664 6 558.888 1 558.888 2506610.0 38.77986111111111 33 3667 2 558.888 1 558.888 868336.0 37.46625 33 3668 8 559.288 1 559.288 27887900.0 9.34619375 -1 3679 10 560.871 0 560.871 12632600.0 29.88368333333333 6 3687 4 561.56 0 561.56 8995670.0 31.516916666666667 6 3696 2 563.337 1 563.337 4205780.0 11.15875 -1 3701 2 563.466 1 563.466 4193390.0 30.95025 1 3704 3 565.353 1 565.353 4378930.0 10.58296111111111 -1 3711 2 566.478 0 566.478 3864550.0 30.307666666666663 -1 3712 9 566.888 1 566.888 10029700.0 29.84272222222222 -1 3714 5 567.331 1 567.331 4908270.0 7.089113333333333 -1 3722 2 569.156 0 569.156 3027760.0 2.6397166666666667 13 3727 4 569.347 1 569.347 4043320.0 10.9780375 -1 3734 2 569.454 0 569.454 4622280.0 30.4525 -1 3736 2 569.526 0 569.526 2853160.0 31.398833333333336 -1 3741 2 570.457 1 570.457 1103020.0 22.74875 -1 3743 3 571.327 1 571.327 2799420.0 3.477138888888889 -1 3754 3 573.342 1 573.342 2815620.0 9.005422222222222 -1 3768 2 575.358 1 575.358 6933250.0 9.548841666666666 -1 3771 5 575.503 0 575.503 10856500.0 30.71293333333333 1 CCMSLIB00006678152 3771.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.729286 4581.46 0.0 0.0 6.0 0.0 575.503 0.0 temp/specs_ms.mgf3771 1.0 AEG(o-16:2/18:2) LC-ESI Orbitrap Other S Ding Su Ding M+H 575.503 575.503 1.0 3.0 Positive GNPS-LIBRARY 575.503 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678152 3782 13 577.519 1 577.519 18993300.0 28.884243589743587 1 3790 3 581.347 1 581.347 28949500.0 10.040177777777778 -1 3792 3 581.347 0 581.347 3389040.0 11.116544444444443 -1 3806 3 583.363 0 583.363 4686850.0 11.000944444444444 -1 3807 4 583.364 1 583.364 6314210.0 12.305495833333334 -1 3811 4 583.542 0 583.542 5246750.0 31.352375 -1 3818 2 585.342 1 585.342 1463810.0 7.546016666666667 -1 3820 3 585.342 0 585.342 5699240.0 7.644361111111112 -1 3822 11 585.344 1 585.344 5814720.0 41.31469696969697 -1 3832 2 587.358 1 587.358 11994600.0 10.918091666666664 -1 3833 2 587.358 1 587.358 1788660.0 7.663450000000001 -1 3836 5 588.46 0 588.46 6596250.0 30.8708 -1 3848 2 589.482 1 589.482 3511360.0 31.661 1 3850 2 590.426 1 590.426 1119650.0 20.904333333333334 -1 3857 3 591.353 1 591.353 13573000.0 9.369255555555556 -1 3864 2 593.293 1 593.293 2621810.0 1.6616825000000002 -1 3868 4 593.335 1 593.335 3578130.0 30.46320833333333 -1 3876 2 595.453 0 595.453 2938140.0 30.38341666666667 -1 3880 2 597.343 1 597.343 1571310.0 6.638975 -1 3888 4 599.357 1 599.357 53853600.0 8.773170833333333 -1 3897 2 600.468 1 600.468 1159280.0 21.512500000000003 28 CCMSLIB00010149160 3897.0 specs_ms.mgf MCE-DRUG.mgf 0.837209 1913.56 0.0 0.0 7.0 0.0 600.468 1.0 temp/specs_ms.mgf3897 1.0 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO """InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3""" ONJQDTZCDSESIW-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 600.468 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H62O10 ONJQDTZCDSESIW-UHFFFAOYSA-N ONJQDTZCDSESIW Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Triacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010149160 3903 3 601.373 1 601.373 3785120.0 12.38726111111111 -1 3905 2 601.373 1 601.373 8126890.0 11.525375 -1 3907 4 601.519 0 601.519 5512700.0 31.547416666666667 1 3916 2 603.353 1 603.353 1692380.0 6.8633500000000005 -1 3920 12 603.534 1 603.534 15379000.0 29.15033333333333 1 3934 3 605.55 1 605.55 4964670.0 29.721944444444443 1 3938 2 607.226 1 607.226 3159880.0 8.840775 -1 3983 3 615.498 1 615.498 4157880.0 31.57377777777777 1 3985 11 616.846 1 616.846 4613500.0 23.372768181818184 8 4017 7 617.368 1 617.368 119646000.0 9.075033333333334 -1 4073 8 627.534 0 627.534 21866700.0 28.99716666666667 1 4077 8 628.374 1 628.374 29828400.0 29.254270833333333 1 4079 9 628.859 0 628.859 28367800.0 30.11392592592593 1 4086 3 629.377 0 629.377 10331500.0 30.245555555555555 1 4092 2 631.299 0 631.299 5921160.0 9.177 -1 4093 4 631.345 1 631.345 32490700.0 10.6709625 -1 4104 2 631.383 0 631.383 5222280.0 11.49755 -1 4112 2 633.363 1 633.363 2847470.0 7.111858333333332 -1 4121 7 634.875 0 634.875 8480150.0 30.71635714285714 1 4122 3 634.875 0 634.875 1941090.0 27.92011111111111 -1 4141 2 635.504 0 635.504 3754150.0 31.90083333333333 -1 4164 2 643.568 1 643.568 2720840.0 30.93 -1 4183 2 645.558 0 645.558 2259970.0 29.73208333333333 -1 4186 2 647.331 1 647.331 3950490.0 12.763808333333332 -1 4188 2 647.375 0 647.375 5050690.0 12.901008333333332 -1 4194 8 647.574 1 647.574 25144200.0 30.3234375 1 4222 2 651.374 1 651.374 3480980.0 6.879966666666666 -1 4227 2 651.498 1 651.498 1916080.0 31.8195 -1 4230 2 653.389 1 653.389 31035900.0 10.269683333333331 -1 4237 2 655.345 0 655.345 1781970.0 13.255066666666668 -1 4243 2 657.36 0 657.36 6774240.0 12.49235 -1 4268 2 659.376 1 659.376 7496060.0 12.32505 -1 4284 4 663.371 1 663.371 11974200.0 10.450466666666667 9 4294 6 663.453 1 663.453 13278000.0 30.62677777777778 -1 4309 2 665.551 0 665.551 13548000.0 30.839166666666667 -1 4314 7 666.618 1 666.618 30157400.0 30.965714285714284 36 4322 2 667.476 0 667.476 12747700.0 30.738916666666668 36 4324 2 669.384 1 669.384 12223200.0 5.990483333333334 -1 4326 2 669.385 1 669.385 1540200.0 6.919108333333334 -1 4328 9 669.558 0 669.558 19904900.0 29.703722222222225 3 4331 7 670.561 0 670.561 317965000.0 29.60728571428572 3 4338 16 671.573 1 671.573 566335000.0 28.695541666666667 3 4378 2 677.35 0 677.35 3036810.0 6.307275000000001 -1 4381 3 677.387 1 677.387 18832300.0 11.549655555555557 9 4388 2 678.355 0 678.355 101613000.0 6.344366666666666 -1 4416 4 682.613 1 682.613 6598860.0 31.652791666666666 -1 4430 5 687.542 1 687.542 9029860.0 27.867566666666665 3 4431 4 687.546 0 687.546 16593100.0 30.65883333333333 3 4433 7 687.57 1 687.57 57724400.0 30.774714285714285 3 4434 3 687.573 1 687.573 5644660.0 28.215388888888885 3 4436 2 688.52 1 688.52 1548360.0 21.661583333333333 28 4457 4 690.617 1 690.617 7526910.0 31.16033333333333 1 4461 2 690.875 0 690.875 18039400.0 9.539991666666666 -1 4463 2 691.366 1 691.366 2176470.0 6.427208333333334 -1 4468 2 691.366 0 691.366 2593480.0 12.08165 -1 4476 2 692.37 0 692.37 60968100.0 9.461316666666663 9 4481 4 693.381 1 693.381 59225500.0 9.4119 9 4482 2 693.381 1 693.381 13540600.0 7.078958333333333 -1 4491 8 693.558 0 693.558 16721800.0 30.19410416666667 3 4498 6 694.561 0 694.561 97566700.0 29.79261111111111 3 4506 14 695.573 1 695.573 151412000.0 29.127011904761904 3 4510 7 696.846 0 696.846 130340000.0 30.508309523809523 3 4514 9 699.595 1 699.595 28273900.0 30.313685185185182 -1 4516 3 701.548 1 701.548 13629900.0 29.686333333333334 -1 4521 8 702.863 0 702.863 13714700.0 30.483625 -1 4533 2 705.367 1 705.367 2348190.0 30.97133333333333 -1 4546 2 707.397 1 707.397 37857300.0 11.583691666666668 9 4599 8 719.573 0 719.573 22965700.0 30.34927083333333 3 4608 4 721.577 1 721.577 25957200.0 30.982041666666667 21 4656 2 738.66 1 738.66 6456910.0 31.17533333333333 -1 4674 4 743.614 1 743.614 3474630.0 30.655916666666663 1 4676 2 745.63 1 745.63 2561560.0 31.698666666666668 1 4697 2 752.674 1 752.674 1625190.0 31.12483333333333 1 4706 3 757.631 1 757.631 4642790.0 30.926166666666663 1 4713 2 762.527 1 762.527 1787190.0 29.615916666666667 -1 4723 3 764.675 1 764.675 4810390.0 31.33638888888889 -1 4726 3 764.833 0 764.833 5242950.0 31.72866666666667 -1 4729 2 766.691 0 766.691 2293850.0 32.17583333333334 -1 4733 6 769.631 1 769.631 10024400.0 31.211 -1 4735 4 770.85 1 770.85 8560480.0 31.106916666666667 1 4743 3 773.576 1 773.576 6022140.0 31.3565 27 4745 2 774.43 1 774.43 3986360.0 30.744083333333336 27 4746 2 774.431 1 774.431 5371280.0 31.78933333333333 27 4753 3 779.386 1 779.386 4122370.0 31.611944444444447 1 4759 3 783.647 1 783.647 3605850.0 31.539 -1 4760 2 784.508 1 784.508 1385660.0 28.494916666666665 24 4762 3 788.542 1 788.542 4092110.0 30.12166666666667 -1 4776 3 790.559 1 790.559 7029130.0 31.831 -1 4787 4 794.599 1 794.599 14342200.0 31.16016666666667 -1 4819 2 805.604 1 805.604 3144700.0 31.737250000000003 -1 4824 3 810.525 0 810.525 2512450.0 29.848166666666668 24 4828 12 812.542 1 812.542 28097400.0 29.507194444444448 24 4853 2 829.725 1 829.725 1973520.0 31.581166666666668 -1 4858 4 833.58 0 833.58 8034990.0 31.593875 -1 4860 10 834.524 1 834.524 11462300.0 28.84583333333333 24 4873 3 848.769 0 848.769 4736100.0 31.105722222222223 -1 4876 5 850.784 1 850.784 11534500.0 31.20543333333334 2 4878 7 853.724 0 853.724 12202700.0 30.60128571428572 2 4880 8 855.74 1 855.74 23456300.0 30.59970833333333 -1 4890 5 867.704 1 867.704 11275800.0 31.268633333333334 30 4900 3 871.737 1 871.737 20133600.0 31.69338888888889 -1 4902 2 873.569 0 873.569 7737180.0 31.49675 -1 4906 3 874.575 0 874.575 13932600.0 31.77661111111111 2 4910 3 874.785 0 874.785 16215800.0 31.62494444444444 1 4915 5 876.8 1 876.8 29645300.0 31.16003333333333 2 4919 4 877.727 0 877.727 33680900.0 30.80875 31 4922 8 879.74 0 879.74 42472200.0 30.5963125 1 4925 2 879.816 0 879.816 15705200.0 31.2135 1 4928 10 881.755 1 881.755 76688500.0 30.268633333333334 1 4946 2 893.719 0 893.719 2585850.0 30.020416666666662 -1 4947 4 893.719 0 893.719 41213300.0 31.558666666666667 30 4949 2 895.734 1 895.734 6280580.0 30.25675 -1 4955 3 897.75 1 897.75 17097400.0 31.80055555555556 -1 4970 2 902.815 1 902.815 6362670.0 31.412666666666667 -1 4972 2 903.742 0 903.742 10312700.0 31.26558333333333 -1 4975 4 905.756 0 905.756 9570460.0 30.19025 2 4979 2 905.833 0 905.833 8997030.0 30.98408333333333 31 4985 6 907.771 1 907.771 22369800.0 30.839 -1 4991 2 909.716 0 909.716 8402270.0 30.17 -1 4997 3 911.73 1 911.73 7774870.0 31.27416666666667 -1 5009 2 919.735 0 919.735 3974940.0 31.908 -1 5012 2 921.75 1 921.75 5056270.0 31.34075 -1 5023 2 937.745 1 937.745 4782090.0 31.885833333333338 -1 nf_output/networking/params/0000755000000000000000000000000015112226005015243 5ustar rootrootnf_output/networking/params/0.params0000644000000000000000000000025415112226005016610 0ustar rootrootALIGNS_FORMAT=tsv MIN_MATCHED_PEAKS=4 TOLERANCE_PEAK=0.002 TOLERANCE_PM=0.002 PAIRS_MIN_COSINE=0.7 MAX_SHIFT=1999.0 INPUT_SPECTRA_MS2=specs_ms.mgf IDX_START=0 IDX_END=5023 nf_output/networking/merged_pairs.tsv0000644000000000000000000002744615112226013017173 0ustar rootrootCLUSTERID1 CLUSTERID2 DeltaMZ MinRatio Cosine AlignScore2 AlignScore3 148 156 -0.970 0.000 0.8855 0.7778 1 156 157 0.000 0.000 0.7683 0.6732 1 192 810 -54.047 0.000 0.7552 0.5491 1 306 760 -32.027 0.000 0.7803 0.6419 1 323 340 -0.019 0.000 0.8851 0.7439 1 371 379 -0.073 0.000 0.7255 0.6050 1 375 379 0.000 0.000 0.7965 0.7340 1 409 562 -14.015 0.000 0.7503 0.6271 1 409 769 -28.031 0.000 0.7741 0.5903 1 409 916 -40.031 0.000 0.8292 0.7329 1 409 1258 -68.062 0.000 0.7192 0.5510 1 423 429 -1.031 0.000 0.7912 0.7367 1 423 432 -1.040 0.000 0.7724 0.7245 1 423 434 -1.065 0.000 0.7636 0.6517 1 423 439 -2.014 0.000 0.7723 0.6039 1 429 432 -0.009 0.000 0.8818 0.7794 1 429 434 -0.034 0.000 0.8957 0.7303 1 429 435 -0.951 0.000 0.7540 0.7164 1 429 439 -0.983 0.000 0.7602 0.6739 1 429 449 -2.016 0.000 0.7266 0.6711 1 432 434 -0.025 0.000 0.8922 0.7332 1 432 435 -0.942 0.000 0.7433 0.5768 1 432 439 -0.974 0.000 0.7123 0.6039 1 434 435 -0.917 0.000 0.7278 0.4993 1 434 439 -0.949 0.000 0.7708 0.6039 1 435 439 -0.032 0.000 0.8898 0.8409 1 435 444 -0.085 0.000 0.8316 0.6901 1 439 444 -0.053 0.000 0.8163 0.6966 1 444 447 -0.915 0.000 0.8161 0.8814 1 444 450 -0.989 0.000 0.7401 0.6858 1 444 451 -1.014 0.000 0.7378 0.6858 1 447 449 -0.065 0.000 0.7981 0.7264 1 447 450 -0.074 0.000 0.9796 0.9483 1 447 451 -0.099 0.000 0.9653 0.9113 1 447 453 -0.113 0.000 0.8270 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321.24 1 321.24 2420980.0 20.563944444444445 1812 2 321.242 0 321.242 2036950.0 4.0941833333333335 1817 32 322.914 0 322.914 23764600.0 14.81570640625 1821 2 322.914 1 322.914 1193340.0 41.33366666666667 1838 3 323.185 0 323.185 2487280.0 6.8995500000000005 1849 2 325.235 0 325.235 9606760.0 20.81975 1851 73 325.292 1 325.292 120029000.0 22.773157397260277 1854 3 326.209 0 326.209 9212630.0 9.222244444444444 1858 29 327.008 0 327.008 34990700.0 11.217574827586208 1867 7 327.289 0 327.289 16973400.0 23.850952380952386 1873 14 328.88 0 328.88 7259160.0 13.268919047619049 1929 4 331.06 0 331.06 3771760.0 10.0392875 1937 2 331.19 0 331.19 2774650.0 8.48675 1955 2 333.167 0 333.167 1268580.0 30.953333333333333 1959 2 333.167 1 333.167 2088530.0 14.069233333333331 1979 2 335.221 1 335.221 9445950.0 5.350508333333334 1982 3 335.255 1 335.255 5951090.0 26.611777777777775 1999 2 337.201 1 337.201 3500810.0 9.9394 2020 2 339.25 0 339.25 2284250.0 21.802 2032 2 341.196 0 341.196 2148290.0 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-67.487 -67 0.7188 0 2863 3244 6 281.896 281 0.7234 0 2779 3184 6 -547.831 -547 0.7265 0 3184 2808 6 417.872 417 0.7667 0 3184 3623 6 417.216 417 0.7092 0 3184 3640 6 -130.615 -130 0.7292 0 2808 3640 6 nf_output/networking/components/component_2.graphml0000644000000000000000000000762715112226657021775 0ustar rootroot 547.545 30.67 30.67 0 2 905.756 30.19 30.19 0 2 874.575 31.78 31.78 0 2 853.724 30.6 30.6 0 2 850.784 31.21 31.21 0 2 876.8 31.16 31.16 0 2 -329.255 -329 0.7568 0 4915 3556 2 -28.956 -28 0.7041 0 4915 4975 2 -2.225 -2 0.7033 0 4915 4906 2 -23.076 -23 0.7076 0 4915 4878 2 -2.94 -2 0.722 0 4876 4878 2 -26.016 -26 0.7512 0 4915 4876 2 nf_output/networking/components/component_33.graphml0000644000000000000000000000340515112226656022046 0ustar rootroot 558.888 38.78 38.78 0 33 558.888 37.47 37.47 0 33 0.0 0 0.878 0 3664 3667 33 nf_output/networking/components/component_18.graphml0000644000000000000000000000340715112226656022053 0ustar rootroot 527.144 5.14 5.14 0 18 487.15 3.77 3.77 0 18 -39.994 -39 0.7404 0 3405 3185 18 nf_output/networking/components/component_10.graphml0000644000000000000000000000666415112226656022053 0ustar rootroot 383.238 12.05 12.05 0 10 383.206 6.88 6.88 0 10 383.33 29.77 29.77 0 10 383.33 22.28 22.28 0 10 384.334 26.82 26.82 0 10 -0.032 0 0.7005 0 2454 2456 10 -0.124 0 0.7371 0 2454 2458 10 -0.124 0 0.8068 0 2454 2461 10 0.0 0 0.8664 0 2458 2461 10 -1.004 -1 0.754 0 2474 2461 10 nf_output/networking/components/component_14.graphml0000644000000000000000000001075615112226656022054 0ustar rootroot 237.112 6.72 6.72 0 14 237.079 23.37 23.37 0 14 238.078 18.2 18.2 0 14 239.136 3.15 3.15 0 14 237.148 24.12 24.12 0 14 -0.036 0 0.7053 0 636 638 14 -0.033 0 0.7097 0 636 635 14 -0.966 0 0.7067 0 636 642 14 -2.057 -2 0.7935 0 651 635 14 -0.999 0 0.8815 0 642 635 14 -0.069 0 0.8518 0 635 638 14 -1.058 -1 0.7852 0 651 642 14 -0.93 0 0.8769 0 642 638 14 -1.988 -1 0.7885 0 651 638 14 nf_output/networking/components/component_20.graphml0000644000000000000000000000340315112226656022040 0ustar rootroot 259.13 20.88 20.88 0 20 260.172 23.33 23.33 0 20 -1.042 -1 0.7585 0 885 920 20 nf_output/networking/components/component_24.graphml0000644000000000000000000000574715112226656022061 0ustar rootroot 834.524 28.85 28.85 0 24 784.508 28.49 28.49 0 24 810.525 29.85 29.85 0 24 812.542 29.51 29.51 0 24 -23.999 -23 0.7113 0 4860 4824 24 -21.982 -21 0.7509 0 4860 4828 24 -28.034 -28 0.7593 0 4760 4828 24 -2.017 -2 0.7454 0 4824 4828 24 nf_output/networking/components/component_28.graphml0000644000000000000000000000704415112226656022055 0ustar rootroot 600.468 21.51 21.51 0 28 Polidocanol CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO "InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3" Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Triacylglycerols Fatty acids 688.52 21.66 21.66 0 28 556.442 21.44 21.44 0 28 -44.026 -44 0.752 0 3897 3642 28 -88.052 -88 0.7815 0 3897 4436 28 nf_output/networking/components/component_8.graphml0000644000000000000000000000435015112226656021770 0ustar rootroot 616.846 23.37 23.37 0 8 412.883 12.98 12.98 0 8 480.871 27.22 27.22 0 8 -135.975 -135 0.71 0 3134 3985 8 -67.988 -67 0.7318 0 2706 3134 8 nf_output/networking/components/component_4.graphml0000644000000000000000000000340415112226656021763 0ustar rootroot 326.209 9.22 9.22 0 4 327.008 11.22 11.22 0 4 -0.799 0 0.7645 0 1858 1854 4 nf_output/networking/components/component_12.graphml0000644000000000000000000000526515112226657022052 0ustar rootroot 255.21 10.72 10.72 0 12 267.211 3.84 3.84 0 12 253.195 7.48 7.48 0 12 199.148 4.13 4.13 0 12 -2.015 -2 0.7223 0 859 810 12 -14.016 -14 0.7611 0 810 972 12 -54.047 -54 0.7552 0 810 192 12 nf_output/networking/components/component_16.graphml0000644000000000000000000000340215112226657022045 0ustar rootroot 396.867 9.29 9.29 0 16 396.867 12.4 12.4 0 16 0.0 0 0.8672 0 2614 2612 16 nf_output/networking/components/component_35.graphml0000644000000000000000000000434215112226656022051 0ustar rootroot 355.069 26.95 26.95 0 35 356.219 6.66 6.66 0 35 354.24 12.88 12.88 0 35 -1.15 -1 0.704 0 2193 2179 35 -0.829 0 0.725 0 2179 2170 35 nf_output/networking/components/component_31.graphml0000644000000000000000000000341415112226657022045 0ustar rootroot 905.833 30.98 30.98 0 31 877.727 30.81 30.81 0 31 -28.106 -28 0.7059 0 4979 4919 31 nf_output/networking/components/component_5.graphml0000644000000000000000000000341115112226656021762 0ustar rootroot 363.086 12.04 12.04 0 5 385.068 11.48 11.48 0 5 -21.982 -21 0.7196 0 2247 2480 5 nf_output/networking/components/component_1.graphml0000644000000000000000000007426615112226656021776 0ustar rootroot 589.482 31.66 31.66 0 1 879.816 31.21 31.21 0 1 770.85 31.11 31.11 0 1 549.364 31.35 31.35 0 1 745.63 31.7 31.7 0 1 879.74 30.6 30.6 0 1 521.529 30.48 30.48 0 1 779.386 31.61 31.61 0 1 577.519 28.88 28.88 0 1 628.859 30.11 30.11 0 1 615.498 31.57 31.57 0 1 535.545 31.63 31.63 0 1 235.169 30.29 30.29 0 1 563.466 30.95 30.95 0 1 548.503 31.02 31.02 0 1 549.451 30.32 30.32 0 1 601.519 31.55 31.55 0 1 299.257 26.24 26.24 0 1 551.443 32.16 32.16 0 1 874.785 31.62 31.62 0 1 341.268 27.56 27.56 0 1 553.459 30.44 30.44 0 1 627.534 29.0 29.0 0 1 647.574 30.32 30.32 0 1 881.755 30.27 30.27 0 1 629.377 30.25 30.25 0 1 551.503 31.21 31.21 0 1 605.55 29.72 29.72 0 1 634.875 30.72 30.72 0 1 628.374 29.25 29.25 0 1 757.631 30.93 30.93 0 1 690.617 31.16 31.16 0 1 313.273 27.47 27.47 0 1 603.534 29.15 29.15 0 1 743.614 30.66 30.66 0 1 467.316 30.64 30.64 0 1 752.674 31.12 31.12 0 1 575.503 30.71 30.71 0 1 AEG(o-16:2/18:2) nan nan nan nan nan nan nan nan -13.979 -13 0.7215 0 3848 3771 1 -26.016 -26 0.8595 0 3848 3983 1 -278.297 -278 0.706 0 4925 3907 1 -304.313 -304 0.7263 0 4925 3771 1 -27.236 -27 0.774 0 4674 4735 1 -0.087 0 0.821 0 3592 3591 1 -0.861 0 0.7278 0 3591 3557 1 -192.171 -192 0.7262 0 3617 4676 1 -194.127 -194 0.753 0 3604 4676 1 -7.044 -7 0.7055 0 4697 4676 1 -2.016 -2 0.8111 0 4676 4674 1 -194.187 -194 0.7637 0 4676 3603 1 -170.127 -170 0.7052 0 4676 3771 1 -510.461 -510 0.7105 0 4676 578 1 -12.001 -12 0.7987 0 4676 4706 1 -2.015 -2 0.8478 0 4928 4922 1 -276.206 -276 0.9268 0 3920 4922 1 -4.955 -4 0.7669 0 4910 4922 1 -278.221 -278 0.9103 0 3907 4922 1 -122.109 -122 0.7346 0 4706 4922 1 -304.237 -304 0.8216 0 4922 3771 1 -84.021 -84 0.7344 0 3390 3934 1 -55.99 -55 0.7087 0 3390 3782 1 -113.346 -113 0.715 0 3390 4121 1 -544.217 -544 0.7339 0 578 4753 1 -304.236 -304 0.711 0 4928 3782 1 -24.06 -24 0.755 0 3617 3782 1 -14.053 -14 0.7134 0 3701 3782 1 -26.015 -26 0.8421 0 3920 3782 1 -29.016 -29 0.7801 0 3557 3782 1 -28.031 -28 0.98 0 3782 3934 1 -2.016 -2 0.8173 0 3782 3771 1 -41.974 -41 0.763 0 3782 3487 1 -0.485 0 0.9142 0 4077 4079 1 -1.325 -1 0.7209 0 4073 4079 1 -0.518 0 0.7139 0 4079 4086 1 -70.005 -70 0.7624 0 3487 3934 1 -508.445 -508 0.7164 0 4674 578 1 -455.448 -455 0.7372 0 4457 578 1 -78.104 -78 0.7258 0 1670 578 1 -522.462 -522 0.7338 0 4706 578 1 -232.147 -232 0.7793 0 3069 578 1 -340.334 -340 0.7159 0 578 3771 1 -412.405 -412 0.7089 0 578 4194 1 -42.084 -42 0.7338 0 3701 3934 1 -0.948 0 0.8367 0 3592 3557 1 -57.047 -57 0.8021 0 3557 3934 1 -280.236 -280 0.895 0 4928 3907 1 -2.015 -2 0.9372 0 3920 3907 1 -273.266 -273 0.7123 0 4910 3907 1 -4.031 -4 0.788 0 3907 3934 1 -26.016 -26 0.8726 0 3907 3771 1 -254.202 -254 0.7069 0 3617 1451 1 -2.016 -2 0.7421 0 3617 3603 1 -0.06 0 0.9469 0 3604 3603 1 -6.97 -6 0.7412 0 4928 4910 1 -271.251 -271 0.7438 0 3920 4910 1 -27.995 -27 0.8355 0 2040 1670 1 -126.048 -126 0.7456 0 2040 3069 1 -52.091 -52 0.7789 0 3617 3934 1 -240.186 -240 0.7242 0 3617 1670 1 -0.84 0 0.8855 0 4077 4073 1 -21.984 -21 0.7176 0 4073 3934 1 -276.205 -276 0.7311 0 4928 3934 1 -306.252 -306 0.7891 0 4928 3771 1 -278.221 -278 0.9541 0 4928 3920 1 -124.124 -124 0.7066 0 4928 4706 1 -1.003 -1 0.8812 0 4077 4086 1 -2.016 -2 0.8498 0 3920 3934 1 -154.097 -154 0.7074 0 3920 4706 1 -182.128 -182 0.7525 0 4706 3771 1 -154.043 -154 0.8175 0 1670 3069 1 -28.031 -28 0.8328 0 3920 3771 1 -276.298 -276 0.7026 0 4674 3069 1 nf_output/networking/components/component_9.graphml0000644000000000000000000000623615112226656021776 0ustar rootroot 692.37 9.46 9.46 0 9 707.397 11.58 11.58 0 9 677.387 11.55 11.55 0 9 663.371 10.45 10.45 0 9 693.381 9.41 9.41 0 9 -1.011 -1 0.8241 0 4481 4476 9 -14.016 -14 0.7298 0 4546 4481 9 -14.016 -14 0.7114 0 4284 4381 9 -30.01 -30 0.7413 0 4284 4481 9 nf_output/networking/components/component_13.graphml0000644000000000000000000000340715112226657022047 0ustar rootroot 555.14 3.05 3.05 0 13 569.156 2.64 2.64 0 13 -14.016 -14 0.7488 0 3722 3625 13 nf_output/networking/components/component_17.graphml0000644000000000000000000000340315112226657022047 0ustar rootroot 216.012 27.05 27.05 0 17 215.993 23.48 23.48 0 17 -0.019 0 0.8851 0 323 340 17 nf_output/networking/components/component_34.graphml0000644000000000000000000000340615112226657022051 0ustar rootroot 430.913 31.41 31.41 0 34 430.913 31.41 31.41 0 34 0.0 0 0.8568 0 2862 2865 34 nf_output/networking/components/component_30.graphml0000644000000000000000000000341415112226657022044 0ustar rootroot 893.719 31.56 31.56 0 30 867.704 31.27 31.27 0 30 -26.015 -26 0.7693 0 4890 4947 30 nf_output/networking/components/component_29.graphml0000644000000000000000000000340615112226657022055 0ustar rootroot 413.266 26.54 26.54 0 29 413.266 31.82 31.82 0 29 0.0 0 0.8435 0 2726 2730 29 nf_output/networking/components/component_21.graphml0000644000000000000000000000341515112226657022045 0ustar rootroot 483.311 29.62 29.62 0 21 721.577 30.98 30.98 0 21 -238.266 -238 0.782 0 3172 4608 21 nf_output/networking/components/component_25.graphml0000644000000000000000000000340615112226657022051 0ustar rootroot 246.944 21.88 21.88 0 25 214.917 21.96 21.96 0 25 -32.027 -32 0.7803 0 760 306 25 nf_output/networking/network_singletons.graphml0000644000000000000000000060233615112226644021315 0ustar rootroot 225.159 2.41 2.41 0 7 881.755 30.27 30.27 0 1 687.546 30.66 30.66 0 3 687.542 27.87 27.87 0 3 223.095 9.62 9.62 0 7 558.888 38.78 38.78 0 33 396.867 9.29 9.29 0 16 222.121 2.12 2.12 0 7 549.451 30.32 30.32 0 1 224.063 36.75 36.75 0 7 383.206 6.88 6.88 0 10 973.745 29.49 29.49 0 6 492.884 30.0 30.0 0 6 273.257 30.27 30.27 0 3 774.43 30.74 30.74 0 27 225.164 8.49 8.49 0 7 696.846 30.51 30.51 0 3 327.008 11.22 11.22 0 4 707.397 11.58 11.58 0 9 424.896 30.21 30.21 0 6 553.459 30.44 30.44 0 1 224.128 22.7 22.7 0 7 237.112 6.72 6.72 0 14 412.883 12.98 12.98 0 8 225.109 30.2 30.2 0 7 215.993 23.48 23.48 0 17 219.174 24.47 24.47 0 26 255.21 10.72 10.72 0 12 219.101 10.57 10.57 0 26 563.466 30.95 30.95 0 1 551.503 31.21 31.21 0 1 600.468 21.51 21.51 0 28 Polidocanol CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO "InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3" Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Triacylglycerols Fatty acids 370.355 24.21 24.21 0 3 259.13 29.82 29.82 0 3 239.136 3.15 3.15 0 14 548.859 40.34 40.34 0 11 687.57 30.77 30.77 0 3 752.674 31.12 31.12 0 1 224.162 4.49 4.49 0 7 253.195 7.48 7.48 0 12 1254.62 31.53 31.53 0 6 549.364 31.35 31.35 0 1 834.524 28.85 28.85 0 24 430.913 27.89 27.89 0 6 663.371 10.45 10.45 0 9 879.816 31.21 31.21 0 1 267.211 3.84 3.84 0 12 233.226 30.53 30.53 0 3 363.086 12.04 12.04 0 5 628.374 29.25 29.25 0 1 368.339 31.49 31.49 0 3 257.226 30.7 30.7 0 3 876.8 31.16 31.16 0 2 972.727 30.96 30.96 0 6 224.137 3.51 3.51 0 7 521.529 30.48 30.48 0 1 325.235 20.82 20.82 0 22 356.219 6.66 6.66 0 35 223.148 8.61 8.61 0 7 867.704 31.27 31.27 0 30 299.257 26.24 26.24 0 1 745.63 31.7 31.7 0 1 301.07 1.03 1.03 0 15 483.311 29.62 29.62 0 21 295.263 24.43 24.43 0 19 245.226 22.82 22.82 0 3 743.614 30.66 30.66 0 1 424.896 29.21 29.21 0 6 603.534 29.15 29.15 0 1 216.012 27.05 27.05 0 17 810.525 29.85 29.85 0 24 341.268 27.56 27.56 0 1 498.901 29.69 29.69 0 6 1086.76 28.44 28.44 0 6 499.288 30.29 30.29 0 6 367.335 30.68 30.68 0 3 874.575 31.78 31.78 0 2 874.785 31.62 31.62 0 1 677.387 11.55 11.55 0 9 222.112 21.48 21.48 0 7 671.573 28.7 28.7 0 3 561.56 31.52 31.52 0 6 222.146 3.18 3.18 0 7 905.833 30.98 30.98 0 31 369.19 4.95 4.95 0 3 601.519 31.55 31.55 0 1 690.617 31.16 31.16 0 1 383.33 22.28 22.28 0 10 355.069 26.95 26.95 0 35 225.091 21.31 21.31 0 7 313.273 27.47 27.47 0 1 774.431 31.79 31.79 0 27 719.573 30.35 30.35 0 3 569.156 2.64 2.64 0 13 413.266 26.54 26.54 0 29 259.13 20.88 20.88 0 20 784.508 28.49 28.49 0 24 325.292 22.77 22.77 0 22 757.631 30.93 30.93 0 1 547.545 30.67 30.67 0 2 383.238 12.05 12.05 0 10 850.784 31.21 31.21 0 2 384.334 26.82 26.82 0 10 670.561 29.61 29.61 0 3 669.558 29.7 29.7 0 3 560.871 29.88 29.88 0 6 627.534 29.0 29.0 0 1 288.122 1.07 1.07 0 15 260.172 23.33 23.33 0 20 554.855 32.4 32.4 0 6 773.576 31.36 31.36 0 27 548.503 31.02 31.02 0 1 589.482 31.66 31.66 0 1 687.573 28.22 28.22 0 3 295.188 24.79 24.79 0 19 299.294 27.23 27.23 0 32 498.4 30.54 30.54 0 6 467.316 30.64 30.64 0 1 548.859 33.23 33.23 0 11 628.859 30.11 30.11 0 1 238.078 18.2 18.2 0 14 721.577 30.98 30.98 0 21 195.088 26.69 26.69 0 23 235.169 30.29 30.29 0 1 224.176 3.74 3.74 0 7 221.081 2.62 2.62 0 7 430.913 31.41 31.41 0 34 779.386 31.61 31.61 0 1 368.285 29.13 29.13 0 3 527.144 5.14 5.14 0 18 225.043 24.97 24.97 0 7 558.888 37.47 37.47 0 33 577.519 28.88 28.88 0 1 877.727 30.81 30.81 0 31 354.24 12.88 12.88 0 35 295.151 31.06 31.06 0 19 893.719 31.56 31.56 0 30 219.211 30.49 30.49 0 3 615.498 31.57 31.57 0 1 195.088 29.02 29.02 0 23 369.351 18.2 18.2 0 3 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 nan nan nan nan nan nan nan nan 371.315 28.96 28.96 0 3 219.174 19.16 19.16 0 26 369.238 12.34 12.34 0 3 647.574 30.32 30.32 0 1 480.871 27.22 27.22 0 8 695.573 29.13 29.13 0 3 535.545 31.63 31.63 0 1 396.867 12.4 12.4 0 16 551.443 32.16 32.16 0 1 879.74 30.6 30.6 0 1 555.511 28.82 28.82 0 6 259.242 30.56 30.56 0 3 326.209 9.22 9.22 0 4 555.14 3.05 3.05 0 13 385.068 11.48 11.48 0 5 317.208 30.98 30.98 0 22 271.263 22.83 22.83 0 32 548.859 1.85 1.85 0 11 575.503 30.71 30.71 0 1 AEG(o-16:2/18:2) nan nan nan nan nan nan nan nan 616.846 23.37 23.37 0 8 666.618 30.97 30.97 0 36 419.351 30.75 30.75 0 6 413.266 31.82 31.82 0 29 770.85 31.11 31.11 0 1 223.063 22.59 22.59 0 7 853.724 30.6 30.6 0 2 246.944 21.88 21.88 0 25 214.917 21.96 21.96 0 25 199.148 4.13 4.13 0 12 237.079 23.37 23.37 0 14 693.381 9.41 9.41 0 9 237.148 24.12 24.12 0 14 307.224 21.86 21.86 0 19 243.21 30.24 30.24 0 3 287.273 30.11 30.11 0 3 225.112 3.44 3.44 0 7 247.242 30.33 30.33 0 3 694.561 29.79 29.79 0 3 287.055 1.87 1.87 0 15 629.377 30.25 30.25 0 1 693.558 30.19 30.19 0 3 667.476 30.74 30.74 0 36 634.875 30.72 30.72 0 1 194.118 26.18 26.18 0 23 812.542 29.51 29.51 0 24 692.37 9.46 9.46 0 9 905.756 30.19 30.19 0 2 430.913 31.41 31.41 0 34 548.859 41.61 41.61 0 11 556.442 21.44 21.44 0 28 688.52 21.66 21.66 0 28 383.33 29.77 29.77 0 10 605.55 29.72 29.72 0 1 487.15 3.77 3.77 0 18 548.859 10.15 10.15 0 11 215.993 33.15 33.15 0 -1 585.344 41.31 41.31 0 -1 239.143 8.54 8.54 0 -1 299.061 4.6 4.6 0 -1 769.631 31.21 31.21 0 -1 499.267 9.62 9.62 0 -1 699.595 30.31 30.31 0 -1 897.75 31.8 31.8 0 -1 902.815 31.41 31.41 0 -1 215.009 22.33 22.33 0 -1 270.279 23.3 23.3 0 -1 261.112 5.83 5.83 0 -1 220.134 4.59 4.59 0 -1 381.06 4.53 4.53 0 -1 279.159 24.34 24.34 0 -1 289.181 37.86 37.86 0 -1 333.167 14.07 14.07 0 -1 285.221 3.79 3.79 0 -1 291.195 24.51 24.51 0 -1 339.25 21.8 21.8 0 -1 236.201 8.11 8.11 0 -1 617.368 9.08 9.08 0 -1 545.326 10.45 10.45 0 -1 588.46 30.87 30.87 0 -1 381.261 21.16 21.16 0 -1 601.373 11.53 11.53 0 -1 259.06 2.45 2.45 0 -1 563.337 11.16 11.16 0 -1 492.916 36.53 36.53 0 -1 342.242 12.75 12.75 0 -1 499.269 8.15 8.15 0 -1 907.771 30.84 30.84 0 -1 322.914 14.82 14.82 0 -1 788.542 30.12 30.12 0 -1 528.271 10.02 10.02 0 -1 284.331 16.54 16.54 0 -1 873.569 31.5 31.5 0 -1 321.075 1.17 1.17 0 -1 341.268 29.83 29.83 0 -1 553.316 4.33 4.33 0 -1 665.551 30.84 30.84 0 -1 299.2 5.97 5.97 0 -1 215.179 30.28 30.28 0 -1 569.526 31.4 31.4 0 -1 599.357 8.77 8.77 0 -1 349.07 3.07 3.07 0 -1 163.039 27.9 27.9 0 -1 205.988 30.13 30.13 0 -1 569.454 30.45 30.45 0 -1 295.226 11.99 11.99 0 -1 903.742 31.27 31.27 0 -1 677.35 6.31 6.31 0 -1 181.086 20.44 20.44 0 -1 535.326 9.56 9.56 0 -1 855.74 30.6 30.6 0 -1 354.204 10.42 10.42 0 -1 363.086 10.23 10.23 0 -1 583.363 11.0 11.0 0 -1 459.274 11.1 11.1 0 -1 175.096 29.15 29.15 0 -1 259.169 21.83 21.83 0 -1 441.201 1.86 1.86 0 -1 Massbank:PR311024 Diferuloyl putrescine OC(=NCCCCN=C(O)C=CC=1C=CC(O)=C(OC)C=1)C=CC=2C=CC(O)=C(OC)C=2 1S/C24H28N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-12,15-16,27-28H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30) Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3)|Diarylheptanoids Cinnamic acids and derivatives|Linear diarylheptanoids Shikimates and Phenylpropanoids 937.745 31.89 31.89 0 -1 295.188 27.06 27.06 0 -1 288.289 8.6 8.6 0 -1 669.384 5.99 5.99 0 -1 248.96 39.27 39.27 0 -1 537.321 9.89 9.89 0 -1 229.05 30.33 30.33 0 -1 571.327 3.48 3.48 0 -1 315.264 4.19 4.19 0 -1 701.548 29.69 29.69 0 -1 385.237 26.78 26.78 0 -1 634.875 27.92 27.92 0 -1 390.902 6.26 6.26 0 -1 270.315 16.69 16.69 0 -1 921.75 31.34 31.34 0 -1 682.613 31.65 31.65 0 -1 327.289 23.85 23.85 0 -1 871.737 31.69 31.69 0 -1 379.081 14.93 14.93 0 -1 356.909 30.16 30.16 0 -1 458.889 5.25 5.25 0 -1 462.361 29.5 29.5 0 -1 705.367 30.97 30.97 0 -1 397.091 8.32 8.32 0 -1 322.914 41.33 41.33 0 -1 691.366 6.43 6.43 0 -1 587.358 10.92 10.92 0 -1 311.169 10.85 10.85 0 -1 271.205 5.89 5.89 0 -1 631.345 10.67 10.67 0 -1 367.282 30.0 30.0 0 -1 226.951 23.1 23.1 0 -1 350.892 30.97 30.97 0 -1 501.284 8.76 8.76 0 -1 190.013 27.1 27.1 0 -1 445.237 9.58 9.58 0 -1 271.169 6.39 6.39 0 -1 678.355 6.34 6.34 0 -1 211.133 9.41 9.41 0 -1 227.106 25.81 25.81 0 -1 316.948 5.1 5.1 0 -1 848.769 31.11 31.11 0 -1 635.504 31.9 31.9 0 -1 595.453 30.38 30.38 0 -1 483.311 28.79 28.79 0 -1 517.277 10.14 10.14 0 -1 355.081 2.73 2.73 0 -1 227.143 7.13 7.13 0 -1 277.18 13.92 13.92 0 -1 299.149 7.93 7.93 0 -1 583.364 12.31 12.31 0 -1 254.926 18.9 18.9 0 -1 397.238 24.49 24.49 0 -1 350.892 32.5 32.5 0 -1 529.461 31.33 31.33 0 -1 607.226 8.84 8.84 0 -1 316.948 39.99 39.99 0 -1 558.888 41.42 41.42 0 -1 547.341 26.23 26.23 0 -1 395.076 5.88 5.88 0 -1 911.73 31.27 31.27 0 -1 233.153 2.92 2.92 0 -1 651.498 31.82 31.82 0 -1 355.211 9.12 9.12 0 -1 283.108 1.61 1.61 0 -1 220.965 38.14 38.14 0 -1 159.013 41.84 41.84 0 -1 235.169 7.33 7.33 0 -1 273.206 29.63 29.63 0 -1 499.266 14.24 14.24 0 -1 221.117 11.85 11.85 0 -1 864.751 25.75 25.75 0 -1 313.045 9.65 9.65 0 -1 585.342 7.55 7.55 0 -1 333.167 30.95 30.95 0 -1 566.478 30.31 30.31 0 -1 241.049 1.04 1.04 0 -1 541.316 7.11 7.11 0 -1 693.381 7.08 7.08 0 -1 483.274 7.78 7.78 0 -1 284.294 24.96 24.96 0 -1 321.06 2.6 2.6 0 -1 421.243 9.5 9.5 0 -1 337.201 9.94 9.94 0 -1 593.335 30.46 30.46 0 -1 506.083 10.48 10.48 0 -1 647.375 12.9 12.9 0 -1 532.843 11.43 11.43 0 -1 235.169 22.38 22.38 0 -1 354.925 38.79 38.79 0 -1 287.175 4.84 4.84 0 -1 273.206 25.0 25.0 0 -1 383.183 8.39 8.39 0 -1 539.485 31.7 31.7 0 -1 193.122 4.46 4.46 0 -1 254.926 21.27 21.27 0 -1 465.301 29.31 29.31 0 -1 197.132 9.22 9.22 0 -1 794.599 31.16 31.16 0 -1 381.261 24.44 24.44 0 -1 909.716 30.17 30.17 0 -1 565.353 10.58 10.58 0 -1 669.385 6.92 6.92 0 -1 537.376 24.52 24.52 0 -1 232.928 16.49 16.49 0 -1 229.049 1.07 1.07 0 -1 171.019 33.13 33.13 0 -1 185.132 6.3 6.3 0 -1 349.2 9.56 9.56 0 -1 283.205 8.44 8.44 0 -1 323.185 6.9 6.9 0 -1 790.559 31.83 31.83 0 -1 198.917 22.55 22.55 0 -1 241.158 6.75 6.75 0 -1 369.351 32.47 32.47 0 -1 783.647 31.54 31.54 0 -1 161.081 26.84 26.84 0 -1 283.263 22.26 22.26 0 -1 192.022 29.19 29.19 0 -1 209.115 24.26 24.26 0 -1 413.266 21.19 21.19 0 -1 805.604 31.74 31.74 0 -1 919.735 31.91 31.91 0 -1 647.331 12.76 12.76 0 -1 365.195 6.99 6.99 0 -1 458.889 4.14 4.14 0 -1 651.374 6.88 6.88 0 -1 377.163 18.15 18.15 0 -1 163.977 23.32 23.32 0 -1 316.948 37.22 37.22 0 -1 379.081 8.22 8.22 0 -1 690.875 9.54 9.54 0 -1 354.204 5.63 5.63 0 -1 581.347 10.04 10.04 0 -1 271.023 2.77 2.77 0 -1 738.66 31.18 31.18 0 -1 475.414 31.39 31.39 0 -1 316.948 39.99 39.99 0 -1 517.316 9.53 9.53 0 -1 341.268 29.28 29.28 0 -1 570.457 22.75 22.75 0 -1 190.013 40.0 40.0 0 -1 199.075 25.81 25.81 0 -1 321.242 4.09 4.09 0 -1 235.144 2.95 2.95 0 -1 581.347 11.12 11.12 0 -1 299.201 9.65 9.65 0 -1 539.337 10.86 10.86 0 -1 567.331 7.09 7.09 0 -1 663.453 30.63 30.63 0 -1 254.926 36.59 36.59 0 -1 335.221 5.35 5.35 0 -1 283.262 24.39 24.39 0 -1 401.217 6.35 6.35 0 -1 283.169 9.57 9.57 0 -1 190.123 2.98 2.98 0 -1 531.311 6.33 6.33 0 -1 295.188 19.49 19.49 0 -1 442.303 27.06 27.06 0 -1 204.029 9.63 9.63 0 -1 208.131 2.36 2.36 0 -1 573.342 9.01 9.01 0 -1 529.277 11.32 11.32 0 -1 893.719 30.02 30.02 0 -1 353.201 1.04 1.04 0 -1 655.345 13.26 13.26 0 -1 441.263 10.01 10.01 0 -1 304.284 10.2 10.2 0 -1 467.316 25.19 25.19 0 -1 173.029 38.57 38.57 0 -1 299.061 18.72 18.72 0 -1 591.353 9.37 9.37 0 -1 657.36 12.49 12.49 0 -1 217.154 3.54 3.54 0 -1 247.144 2.82 2.82 0 -1 583.542 31.35 31.35 0 -1 235.133 22.32 22.32 0 -1 395.276 20.39 20.39 0 -1 464.855 14.6 14.6 0 -1 829.725 31.58 31.58 0 -1 253.141 2.93 2.93 0 -1 764.833 31.73 31.73 0 -1 587.358 7.66 7.66 0 -1 895.734 30.26 30.26 0 -1 532.301 8.95 8.95 0 -1 569.347 10.98 10.98 0 -1 288.953 41.0 41.0 0 -1 575.358 9.55 9.55 0 -1 424.929 37.19 37.19 0 -1 216.928 23.12 23.12 0 -1 369.351 35.12 35.12 0 -1 393.297 29.36 29.36 0 -1 437.084 1.05 1.05 0 -1 413.086 3.15 3.15 0 -1 631.383 11.5 11.5 0 -1 458.889 4.89 4.89 0 -1 532.843 9.74 9.74 0 -1 217.159 7.44 7.44 0 -1 441.299 28.83 28.83 0 -1 355.368 16.7 16.7 0 -1 208.097 31.79 31.79 0 -1 463.247 7.68 7.68 0 -1 271.263 34.34 34.34 0 -1 379.211 8.17 8.17 0 -1 413.086 6.23 6.23 0 -1 546.4 20.79 20.79 0 -1 181.987 38.45 38.45 0 -1 191.019 25.16 25.16 0 -1 194.154 5.03 5.03 0 -1 249.185 14.34 14.34 0 -1 226.18 4.45 4.45 0 -1 191.019 24.61 24.61 0 -1 390.902 34.33 34.33 0 -1 461.329 27.67 27.67 0 -1 833.58 31.59 31.59 0 -1 549.321 7.43 7.43 0 -1 762.527 29.62 29.62 0 -1 590.426 20.9 20.9 0 -1 519.258 3.22 3.22 0 -1 213.127 6.34 6.34 0 -1 559.288 9.35 9.35 0 -1 205.122 26.38 26.38 0 -1 181.049 16.26 16.26 0 -1 499.266 16.08 16.08 0 -1 413.233 20.69 20.69 0 -1 341.305 25.6 25.6 0 -1 653.389 10.27 10.27 0 -1 398.149 1.71 1.71 0 -1 518.309 7.68 7.68 0 -1 180.972 36.89 36.89 0 -1 557.309 15.27 15.27 0 -1 294.92 35.95 35.95 0 -1 294.919 37.92 37.92 0 -1 593.293 1.66 1.66 0 -1 307.19 10.63 10.63 0 -1 357.203 5.81 5.81 0 -1 335.255 26.61 26.61 0 -1 164.955 19.36 19.36 0 -1 283.263 9.29 9.29 0 -1 211.148 5.79 5.79 0 -1 291.197 2.78 2.78 0 -1 321.24 20.56 20.56 0 -1 691.366 12.08 12.08 0 -1 585.342 7.64 7.64 0 -1 220.934 26.77 26.77 0 -1 282.279 23.67 23.67 0 -1 702.863 30.48 30.48 0 -1 764.675 31.34 31.34 0 -1 551.337 8.99 8.99 0 -1 766.691 32.18 32.18 0 -1 235.169 28.37 28.37 0 -1 645.558 29.73 29.73 0 -1 245.128 1.5 1.5 0 -1 277.216 22.08 22.08 0 -1 181.049 25.21 25.21 0 -1 341.196 6.33 6.33 0 -1 601.373 12.39 12.39 0 -1 176.935 29.47 29.47 0 -1 289.191 3.38 3.38 0 -1 331.19 8.49 8.49 0 -1 391.174 3.94 3.94 0 -1 174.955 22.93 22.93 0 -1 633.363 7.11 7.11 0 -1 354.925 41.71 41.71 0 -1 566.888 29.84 29.84 0 -1 328.88 13.27 13.27 0 -1 196.003 35.55 35.55 0 -1 203.179 12.0 12.0 0 -1 659.376 12.33 12.33 0 -1 227.179 9.32 9.32 0 -1 543.511 30.21 30.21 0 -1 236.172 5.03 5.03 0 -1 190.013 23.63 23.63 0 -1 643.568 30.93 30.93 0 -1 603.353 6.86 6.86 0 -1 235.096 1.08 1.08 0 -1 631.299 9.18 9.18 0 -1 203.059 30.41 30.41 0 -1 409.328 31.33 31.33 0 -1 597.343 6.64 6.64 0 -1 192.022 25.3 25.3 0 -1 215.993 24.14 24.14 0 -1 315.195 1.76 1.76 0 -1 331.06 10.04 10.04 0 -1 343.339 22.94 22.94 0 -1 190.013 9.69 9.69 0 -1 -0.983 0 0.8658 0 464 453 7 -1.022 -1 0.7067 0 464 450 7 -0.05 0 0.7807 0 464 461 7 -0.047 0 0.9161 0 464 462 7 -0.116 0 0.9224 0 464 456 7 -0.068 0 0.9228 0 464 459 7 -1.031 -1 0.8551 0 464 449 7 -0.005 0 0.8809 0 464 465 7 -276.205 -276 0.7311 0 4928 3934 1 -306.252 -306 0.7891 0 4928 3771 1 -304.236 -304 0.711 0 4928 3782 1 -280.236 -280 0.895 0 4928 3907 1 -278.221 -278 0.9541 0 4928 3920 1 -124.124 -124 0.7066 0 4928 4706 1 -6.97 -6 0.7412 0 4928 4910 1 -2.015 -2 0.8478 0 4928 4922 1 -0.027 0 0.8877 0 4431 4434 3 -0.004 0 0.8737 0 4431 4430 3 -0.024 0 0.916 0 4431 4433 3 -0.031 0 0.856 0 4430 4434 3 -0.028 0 0.8899 0 4430 4433 3 -2.014 -2 0.7723 0 439 423 7 -0.032 0 0.8898 0 439 435 7 -0.983 0 0.7602 0 439 429 7 -0.974 0 0.7123 0 439 432 7 -0.949 0 0.7708 0 439 434 7 -0.053 0 0.8163 0 439 444 7 0.0 0 0.878 0 3664 3667 33 0.0 0 0.8672 0 2614 2612 16 -1.04 -1 0.7724 0 432 423 7 -0.942 0 0.7433 0 432 435 7 -0.025 0 0.8922 0 432 434 7 -0.009 0 0.8818 0 432 429 7 -0.087 0 0.821 0 3592 3591 1 -0.948 0 0.8367 0 3592 3557 1 -0.113 0 0.827 0 447 453 7 -0.074 0 0.9796 0 447 450 7 -1.049 -1 0.7088 0 447 462 7 -0.915 0 0.8161 0 447 444 7 -0.065 0 0.7981 0 447 449 7 -0.099 0 0.9653 0 447 451 7 -0.98 0 0.7498 0 447 456 7 -1.028 -1 0.7301 0 447 459 7 -0.124 0 0.7371 0 2454 2458 10 -0.124 0 0.8068 0 2454 2461 10 -0.032 0 0.7005 0 2454 2456 10 -1.018 -1 0.7305 0 3189 3184 6 -61.971 -61 0.7079 0 3203 3623 6 -67.987 -67 0.8224 0 3203 3679 6 -67.988 -67 0.8569 0 3203 2810 6 -61.971 -61 0.7149 0 3203 2863 6 -68.676 -68 0.8143 0 3203 3687 6 -26.015 -26 0.7278 0 1068 769 3 -14.127 -14 0.7387 0 1068 884 3 -14.015 -14 0.8785 0 1068 916 3 -0.854 0 0.8736 0 4745 4743 27 -0.001 0 0.946 0 4745 4746 27 -0.988 0 0.7978 0 465 453 7 -0.055 0 0.8229 0 465 461 7 -0.052 0 0.9237 0 465 462 7 -0.121 0 0.9327 0 465 456 7 -0.073 0 0.9351 0 465 459 7 -1.036 -1 0.8518 0 465 449 7 -1.273 -1 0.808 0 4510 4506 3 -0.799 0 0.7645 0 1858 1854 4 -14.016 -14 0.7298 0 4546 4481 9 -547.831 -547 0.7544 0 2810 3184 6 -135.975 -135 0.8316 0 2810 3679 6 -130.615 -130 0.743 0 2810 3640 6 -136.664 -136 0.8078 0 2810 3687 6 -254.202 -254 0.7069 0 3617 1451 1 -52.091 -52 0.7789 0 3617 3934 1 -2.016 -2 0.7421 0 3617 3603 1 -24.06 -24 0.755 0 3617 3782 1 -240.186 -240 0.7242 0 3617 1670 1 -192.171 -192 0.7262 0 3617 4676 1 -0.048 0 0.9255 0 449 453 7 -0.009 0 0.7988 0 449 450 7 -0.984 0 0.879 0 449 462 7 -0.915 0 0.9318 0 449 456 7 -0.034 0 0.785 0 449 451 7 -0.963 0 0.9129 0 449 459 7 -2.016 -2 0.7266 0 449 429 7 -0.036 0 0.7053 0 636 638 14 -0.033 0 0.7097 0 636 635 14 -0.966 0 0.7067 0 636 642 14 -67.988 -67 0.7318 0 2706 3134 8 -0.066 0 0.8077 0 461 456 7 -0.018 0 0.8267 0 461 459 7 -0.003 0 0.8412 0 461 462 7 -0.019 0 0.8851 0 323 340 17 0.0 0 0.7965 0 375 379 26 -2.015 -2 0.7223 0 859 810 12 -0.073 0 0.7255 0 371 379 26 -42.084 -42 0.7338 0 3701 3934 1 -14.053 -14 0.7134 0 3701 3782 1 -0.06 0 0.9469 0 3604 3603 1 -194.127 -194 0.753 0 3604 4676 1 -44.026 -44 0.752 0 3897 3642 28 -88.052 -88 0.7815 0 3897 4436 28 -2.016 -2 0.8498 0 2322 2297 3 -127.145 -127 0.7468 0 2322 740 3 -2.07 -2 0.8488 0 2322 2296 3 -113.129 -113 0.7917 0 2322 874 3 -0.96 0 0.7622 0 2322 2333 3 -1.004 -1 0.7938 0 2322 2307 3 -301.218 -301 0.7078 0 2322 4338 3 -0.112 0 0.7846 0 884 916 3 -1.988 -1 0.7885 0 651 638 14 -2.057 -2 0.7935 0 651 635 14 -1.058 -1 0.7852 0 651 642 14 0.0 0 0.9238 0 3576 3580 11 0.0 0 0.8694 0 3576 3558 11 -0.003 0 0.8528 0 4433 4434 3 -8.003 -8 0.7553 0 4433 4506 3 -32.003 -32 0.7258 0 4433 4599 3 -7.044 -7 0.7055 0 4697 4676 1 -0.014 0 0.8156 0 451 453 7 -0.025 0 0.9654 0 451 450 7 -0.95 0 0.7107 0 451 462 7 -0.881 0 0.7457 0 451 456 7 -1.014 -1 0.7378 0 451 444 7 -0.929 0 0.7277 0 451 459 7 -54.047 -54 0.7552 0 810 192 12 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2179 35 0.725 -0.829 2179 2193 35 0.704 -1.15 4314 4322 36 0.7556 -0.858 nf_output/GNPS-MSMLS.mgf.tsv0000644000000000000000000000000115112226055014533 0ustar rootroot nf_output/RESPECT.mgf.tsv0000644000000000000000000000000115112226017014176 0ustar rootroot nf_output/summaryresult.tsv0000644000000000000000000000024315112225761015272 0ustar rootrootFilename Vendor Model MS1s MS2s FR3_Pos.mzML Thermo Fisher Scientific Q Exactive Plus 5925 14551 White_Pos.mzML Thermo Fisher Scientific Q Exactive Plus 9230 2271 nf_output/GNPS-FAULKNERLEGACY.mgf.tsv0000644000000000000000000000000115112226055015734 0ustar rootroot nf_output/3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf.tsv0000644000000000000000000000000115112226043017166 0ustar rootroot nf_output/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf.tsv0000644000000000000000000000000115112226017021517 0ustar rootroot nf_output/CMMC-FOOD-BIOMARKERS.mgf.tsv0000644000000000000000000000000115112225742015775 0ustar rootroot nf_output/GNPS-PRESTWICKPHYTOCHEM.mgf.tsv0000644000000000000000000000000115112226017016472 0ustar rootroot nf_output/GNPS-EMBL-MCF.mgf.tsv0000644000000000000000000000000115112226043014757 0ustar rootroot nf_output/ELIXDB-LICHEN-DATABASE.mgf.tsv0000644000000000000000000000000115112226036016143 0ustar rootroot nf_output/GNPS-NIH-CLINICALCOLLECTION2.mgf.tsv0000644000000000000000000000000115112226067017073 0ustar rootroot nf_output/MCE-DRUG.mgf.tsv0000644000000000000000000000000115112225754014243 0ustar rootroot nf_output/DMIM-DRUG-METABOLITE-LIBRARY.mgf.tsv0000644000000000000000000000000115112226000017073 0ustar rootroot nf_output/BILELIB19.mgf.tsv0000644000000000000000000000000115112226031014301 0ustar rootroot nf_output/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf.tsv0000644000000000000000000000000115112226012020241 0ustar rootroot nf_output/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf.tsv0000644000000000000000000000000115112226031017460 0ustar rootroot nf_output/WINE-DB-QTOF.mgf.tsv0000644000000000000000000000000115112226043014664 0ustar rootroot nf_output/IQAMDB.mgf.tsv0000644000000000000000000000000115112226031014022 0ustar rootroot nf_output/BMDMS-NP.mgf.tsv0000644000000000000000000000000115112225773014256 0ustar rootroot nf_output/library/0000755000000000000000000000000015112226632013243 5ustar rootrootnf_output/library/merged_results_with_gnps.tsv0000644000000000000000000000550315112226632021112 0ustar rootrootSpectrumID #Scan# SpectrumFile LibraryName MQScore TIC_Query RT_Query MZErrorPPM SharedPeaks MassDiff SpecMZ SpecCharge FileScanUniqueID NumberHits Compound_Name Ion_Source Instrument Compound_Source PI Data_Collector Adduct Precursor_MZ ExactMass Charge CAS_Number Pubmed_ID Smiles INCHI INCHI_AUX Library_Class IonMode Organism LibMZ UpdateWorkflowName LibraryQualityString tags molecular_formula InChIKey InChIKey-Planar superclass class subclass npclassifier_superclass npclassifier_class npclassifier_pathway library_usi CCMSLIB00010149160 3897 specs_ms.mgf MCE-DRUG.mgf 0.837209 1913.56 0 0.0 7 0.0 600.468 1 temp/specs_ms.mgf3897 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1 N/A N/A CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO """InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3""" ONJQDTZCDSESIW-UHFFFAOYSA-N 3 Positive MCE-DRUG 600.468 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H62O10 ONJQDTZCDSESIW-UHFFFAOYSA-N ONJQDTZCDSESIW Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Triacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010149160 CCMSLIB00003138970 2307 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.793448 56220.1 0 0.0 8 0.0 369.351 1 temp/specs_ms.mgf2307 1 Spectral Match to Cholestan-3-one, (5.alpha.)- from NIST14 ESI QqQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.351 0.0 1 566881 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138970 CCMSLIB00005742410 2912 specs_ms.mgf MASSBANK.mgf 0.774042 1958.87 0 2.28258 4 0.00100708 441.201 1 temp/specs_ms.mgf2912 1 Massbank:PR311024 Diferuloyl putrescine ESI qTof Isolated Massbank Massbank M+H 441.202 0.0 1 N/A N/A OC(=NCCCCN=C(O)C=CC=1C=CC(O)=C(OC)C=1)C=CC=2C=CC(O)=C(OC)C=2 1S/C24H28N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-12,15-16,27-28H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30) N/A 3 Positive MASSBANK 441.202 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H28N2O6 CHEMZHJQHCVLFI-UHFFFAOYSA-N CHEMZHJQHCVLFI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3)|Diarylheptanoids Cinnamic acids and derivatives|Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005742410 CCMSLIB00006678152 3771 specs_ms.mgf GNPS-LIBRARY.mgf 0.729286 4581.46 0 0.0 6 0.0 575.503 0 temp/specs_ms.mgf3771 1 AEG(o-16:2/18:2) LC-ESI Orbitrap Other S Ding Su Ding M+H 575.503 575.503 1 N/A N/A N/A N/A N/A 3 Positive GNPS-LIBRARY 575.503 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678152 nf_output/BIRMINGHAM-UHPLC-MS-NEG.mgf.tsv0000644000000000000000000000000115112225747016314 0ustar rootroot nf_output/GNPS-SELLECKCHEM-FDA-PART1.mgf.tsv0000644000000000000000000000000115112226055016574 0ustar rootroot nf_output/GNPS-NUTRI-METAB-FEM-NEG.mgf.tsv0000644000000000000000000000000115112226005016376 0ustar rootroot nf_resume_cmd.sh0000644000000000000000000000105515112225720012714 0ustar rootrootnextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/845d76827dba4890a05c3f7d694d24bb/job_parameters.yaml -w /data/nf_data/server/nf_work/845d76827dba4890a05c3f7d694d24bb -with-report /data/nf_data/server/nf_tasks/845d76827dba4890a05c3f7d694d24bb/job_report.html -with-timeline /data/nf_data/server/nf_tasks/845d76827dba4890a05c3f7d694d24bb/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/845d76827dba4890a05c3f7d694d24bb/job_dag.html -resume -c /app/launchserver/nextflow.configsubmission_parameters.yaml0000644000000000000000000000155115112225720015055 0ustar rootrootcal_all_pairs: gnps create_time: 2025-11-27 20:56:03 PST-0800 description: FR3B fragment_tolerance: '0.002' input_libraries: LIBRARYLOCATION/LC/LIBRARY input_spectra: USERUPLOAD/rafael.rodrigues/Rafael/FR3_Pos.mzML;USERUPLOAD/rafael.rodrigues/Rafael/White_Pos.mzML library_analog_search: '0' library_min_cosine: '0.7' library_min_matched_peaks: '4' library_topk: '1' massql_filter: None metadata_filename: '' metadata_per_file_grouping: 'No' min_cluster_size: '2' min_peak_intensity: '0.0' networking_max_shift: '1999' networking_min_cosine: '0.7' networking_min_matched_peaks: '4' pm_tolerance: '0.002' precursor_filter: '1' redu_metadata_integration: 'No' task: 845d76827dba4890a05c3f7d694d24bb topology_maxcomponent: '100' topology_topk: '10' usi: '' window_filter: '1' workflow_version: SERVER:2025.11.07;WORKFLOW:2025.08.06 workflowname: classical_networking_workflow workflowdisplay.yaml0000644000000000000000000003434515112225720013706 0ustar rootrootname: classical_networking_workflow displayname: STUFF Views: - name: Files Summary displayname: Files Summary viewname: filesummary displaytype: datatable parameters: filename: nf_output/summaryresult.tsv columns: - title: "Visualize" data: - title: "Filename" data: "Filename" - title: "Vendor" data: "Vendor" - title: "Model" data: "Model" - title: "MS1s" data: "MS1s" - title: "MS2s" data: "MS2s" columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View LCMS Run `;}}]' - name: Cluster Summary displayname: Cluster Summary viewname: clustersummary displaytype: datatable_serverbig parameters: filename: nf_output/networking/clustersummary_with_network.tsv columns: - title: "View" data: - title: "Cluster" data: "cluster index" - title: "Parent mass" data: "parent mass" - title: "# spectra" data: "number of spectra" - title: "precursor charge" data: "precursor charge" - title: "RTMean (Min)" data: "RTMean" - title: "sum(precursor intensity)" data: "sum(precursor intensity)" - title: "Compound Name" data: "Compound_Name" - title: "Network Component" data: "component" columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { var filterdict = { type: "select", param: row["cluster index"], column: "#ClusterIdx" }; return ` View Spectrum
View Raw Spectra in Cluster
View Network Component `;}}, {"targets": 8,"data": "component","render": function ( data, type, row, meta ) { return ` ${row["component"]}
View Component Alignment `;}}]' - name: Library Match Results displayname: Library Match Results viewname: librarymatches displaytype: datatable #datatable parameters: filename: nf_output/library/merged_results_with_gnps.tsv columns: - title: "View" data: - title: "#Scan#" data: "#Scan#" - title: "Compound_Name" data: "Compound_Name" - title: "Ion" data: Ion_Source - title: "Precursor m/z" data: SpecMZ - title: "Cosine" data: MQScore - title: "Shared Peaks" data: SharedPeaks - title: "MassDiff" data: MassDiff - title: "Adduct" data: Adduct - title: "SpectrumID" data: SpectrumID - title: "Smiles" data: Smiles columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Mirror `;}}, {"targets": 10,"data": null,"render": function ( data, type, row, meta ) { return ` `;}},]' - name: Network Components List displayname: Network Components List viewname: networkcomponents displaytype: datatable_serverbig parameters: filename: nf_output/networking/component_summary.tsv columns: - title: "View" data: - title: "Component Number" data: "component_id" - title: "Number of Nodes" data: "number_of_nodes" - title: "Number of Edges" data: "number_of_edges" columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Network Component
View Component Alignment `;}},]' - name: Raw Spectra List displayname: Raw Spectra List viewname: rawspectra displaytype: datatable_serverbig parameters: filename: nf_output/clustering/clusterinfo.tsv columns: - title: "View" data: - title: "Cluster" data: "#ClusterIdx" - title: "Filename" data: "#Filename" - title: "Scan" data: "#Scan" - title: "Parent Mass" data: "#ParentMass" - title: "Charge" data: "#Charge" - title: "RT" data: "#RetTime" - title: "PrecIntensity" data: "#PrecIntensity" columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Original Spectrum
View Mirror
View LCMS Run `;}}]' - name: Network Pairs List displayname: Network Pairs List viewname: pairslist displaytype: datatable_serverbig parameters: filename: nf_output/networking/pairs_with_components.tsv columns: - title: "View" data: - title: "CLUSTERID1" data: CLUSTERID1 - title: "CLUSTERID2" data: CLUSTERID2 - title: "DeltaMZ" data: DeltaMZ - title: "Cosine" data: Cosine - title: "MatchedPeaks" data: MatchedPeaks - title: "ComponentIndex" data: ComponentIndex columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Mirror `;}}]' - name: section displayname: Network Visualizations viewname: section displaytype: section - name: Visualize Network in Browser displayname: Visualize Full Network in Browser viewname: visualizefullnetwork displaytype: linkout parameters: baseurl: /dashboards/networkviewer urlparam: - usi:mzdata:GNPS2:TASK-[task]-nf_output/networking/network.graphml - usi-mgf:mzdata:GNPS2:TASK-[task]-nf_output/clustering/specs_ms.mgf - name: Visualize Network w/ Singletons in Browser displayname: Visualize Full Network w/ Singletons in Browser viewname: visualizefullsingletonnetwork displaytype: linkout parameters: baseurl: /dashboards/networkviewer urlparam: - usi:mzdata:GNPS2:TASK-[task]-nf_output/networking/network_singletons.graphml - usi-mgf:mzdata:GNPS2:TASK-[task]-nf_output/clustering/specs_ms.mgf - name: Export Network in Cytoscape displayname: Export Network in Cytoscape viewname: visualizecytoscape displaytype: linkout parameters: baseurl: https://cytoscape.gnps2.org/process urlparam: - task:[task] - name: Export Network in Cytoscape with Singletons displayname: Export Network in Cytoscape with Singletons viewname: visualizecytoscapesingleton displaytype: linkout parameters: baseurl: https://cytoscape.gnps2.org/process urlparam: - task:[task] - override_path:nf_output/networking/network_singletons.graphml - name: section displayname: Downstream Analysis viewname: section displaytype: section - name: Downstream Analysis - Run Transitive Alignments displayname: Downstream Analysis - Run Transitive Alignments viewname: downstreamtransitive displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:Transitive_alignment_workflow hashparam: - input_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml - input_pairs:TASKLOCATION/[task]/nf_output/networking/merged_pairs.tsv - input_spectra:TASKLOCATION/[task]/nf_output/clustering/specs_ms.mgf - description:Downstream from [task] Classical Molecular Networking - name: Downstream Analysis - Overlay Custom Network displayname: Downstream Analysis - Overlay Custom Network viewname: downstreamoverlay displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:gnps2_network_overlay_workflow hashparam: - input_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml - input_mgf:TASKLOCATION/[task]/nf_output/clustering/specs_ms.mgf - description:Downstream from [task] Classical Molecular Networking # CMMC - name: Downstream Analysis - CMMC Enrichment Analysis displayname: Downstream Analysis - CMMC Enrichment Analysis viewname: downstreamcmmc displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:cmmc_gnps_network_enrichment_workflow hashparam: - gnps2_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml - gnps2_mgf:TASKLOCATION/[task]/nf_output/clustering/specs_ms.mgf - networktype:CLASSICAL - datasource:GNPS2 - description:Downstream from [task] Classical Molecular Networking - name: Downstream Analysis - Feature Augment Network displayname: Downstream Analysis - Feature Augment Network viewname: downstreamfeatureaugment displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:feature_augmentation_workflow hashparam: - input_features:TASKLOCATION/[task]/nf_output/clustering/featuretable_reformatted_presence.csv - input_spectra:TASKLOCATION/[task]/input_spectra - description:Downstream from [task] Classical Molecular Networking - name: PostNetworking - MassQL Interactive Analysis displayname: PostNetworking - MassQL Interactive Analysis viewname: massqlpostmn displaytype: linkout parameters: baseurl: "https://massqlpostmn.gnps2.org" urlparam: - task_id:[task] - name: ModiFinder - Localize Analog Modifications displayname: ModiFinder - Localize Analog Modifications viewname: high_throughput_modifinder displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:high_throughput_modifinder hashparam: - matches_path:TASKLOCATION/[task]/nf_output/modifinder_input.csv - with_library_search:"0" - name: PostNetworking - MassQL Interactive Analysis displayname: PostNetworking - MassQL Interactive Analysis viewname: massqlpostmn displaytype: linkout parameters: baseurl: "https://massqlpostmn.gnps2.org" urlparam: - task_id:[task] - name: section displayname: Download Network Files viewname: section displaytype: section - name: Download Network GraphML displayname: Download Network GraphML viewname: graphml displaytype: download parameters: filename: nf_output/networking/network.graphml - name: Download Network with Singletons GraphML displayname: Download Network with Singletons GraphML viewname: graphmlsingletons displaytype: download parameters: filename: nf_output/networking/network_singletons.graphml - name: Download Consensus MS/MS MGF displayname: Download Consensus MS/MS MGF viewname: specms displaytype: download parameters: filename: nf_output/clustering/specs_ms.mgf - name: Download Merged Metadata File displayname: Download Merged Metadata File viewname: metadatadownload displaytype: download parameters: filename: nf_output/metadata/merged_metadata.tsv