flow_filelinking.yaml0000644000000000000000000001245615005461704013774 0ustar rootroot- parameter: input_spectra target: input_spectra/2103-I_30-50_neg_mzmine.mgf - 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/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/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-EMBL-MCF.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-CLINICALCOLLECTION2.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-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/0000755000000000000000000000000015005461704012751 5ustar rootrootinput_libraries/BILELIB19.mgf0000777000000000000000000000000015005461704030203 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgfustar rootrootinput_libraries/UM-NPDC.mgf0000777000000000000000000000000015005461704027661 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgfustar rootrootinput_libraries/XANTHONES-DB.mgf0000777000000000000000000000000015005461704031237 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgfustar rootrootinput_libraries/ELIXDB-LICHEN-DATABASE.mgf0000777000000000000000000000000015005461704033675 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf0000777000000000000000000000000015005461704040205 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgfustar rootrootinput_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf0000777000000000000000000000000015005461704034453 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgfustar rootrootinput_libraries/MMV_NEGATIVE.mgf0000777000000000000000000000000015005461704031415 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgfustar rootrootinput_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf0000777000000000000000000000000015005461704034673 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-N-ACYL-LIPIDS-MASSQL.mgfustar rootrootinput_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf0000777000000000000000000000000015005461704035545 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgfustar rootrootinput_libraries/SUMNER.mgf0000777000000000000000000000000015005461704027575 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgfustar rootrootinput_libraries/MCE-DRUG.mgf0000777000000000000000000000000015005461704030061 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MCE-DRUG.mgfustar rootrootinput_libraries/MASSBANKEU.mgf0000777000000000000000000000000015005461704030635 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-MISC.mgf0000777000000000000000000000000015005461704033703 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgfustar rootrootinput_libraries/GNPS-SCIEX-LIBRARY.mgf0000777000000000000000000000000015005461704033017 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgfustar rootrootinput_libraries/WINE-DB-ORBITRAP.mgf0000777000000000000000000000000015005461704032265 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/WINE-DB-ORBITRAP.mgfustar rootrootinput_libraries/PSU-MSMLS.mgf0000777000000000000000000000000015005461704030453 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgfustar rootrootinput_libraries/MASSBANK.mgf0000777000000000000000000000000015005461704030151 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgfustar rootrootinput_libraries/MSNLIB-POSITIVE.mgf0000777000000000000000000000000015005461704032223 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-POSITIVE.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf0000777000000000000000000000000015005461704040105 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgfustar rootrootinput_libraries/PHENOLICSDB.mgf0000777000000000000000000000000015005461704031037 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgfustar rootrootinput_libraries/MMV_POSITIVE.mgf0000777000000000000000000000000015005461704031515 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgfustar rootrootinput_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf0000777000000000000000000000000015005461704034555 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgfustar rootrootinput_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf0000777000000000000000000000000015005461704034757 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgfustar rootrootinput_libraries/NEO-MSMS.mgf0000777000000000000000000000000015005461704030147 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgfustar rootrootinput_libraries/GNPS-IOBA-NHC.mgf0000777000000000000000000000000015005461704031325 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgfustar rootroot././@LongLink0000644000000000000000000000015000000000000011576 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgfinput_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf0000777000000000000000000000000015005461704042135 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar rootrootinput_libraries/GNPS-EMBL-MCF.mgf0000777000000000000000000000000015005461704031331 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgfustar rootrootinput_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf0000777000000000000000000000000015005461704034373 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgfustar rootrootinput_libraries/HMDB.mgf0000777000000000000000000000000015005461704026777 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgfustar rootrootinput_libraries/MSNLIB-NEGATIVE.mgf0000777000000000000000000000000015005461704032123 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.mgfustar rootrootinput_libraries/WFSR-LIBRARY.mgf0000777000000000000000000000000015005461704031321 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/WFSR-LIBRARY.mgfustar rootrootinput_libraries/BMDMS-NP.mgf0000777000000000000000000000000015005461704030105 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgfustar rootrootinput_libraries/RESPECT.mgf0000777000000000000000000000000015005461704027765 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgfustar rootrootinput_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf0000777000000000000000000000000015005461704034177 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgfustar rootrootinput_libraries/WINE-DB-QTOF.mgf0000777000000000000000000000000015005461704031143 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/WINE-DB-QTOF.mgfustar rootrootinput_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf0000777000000000000000000000000015005461704035621 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgfustar rootrootinput_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf0000777000000000000000000000000015005461704035577 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgfustar rootrootinput_libraries/GNPS-NIST14-MATCHES.mgf0000777000000000000000000000000015005461704033075 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgfustar rootrootinput_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf0000777000000000000000000000000015005461704035513 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgfustar rootrootinput_libraries/BERKELEY-LAB.mgf0000777000000000000000000000000015005461704031147 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rootrootinput_libraries/LDB_NEGATIVE.mgf0000777000000000000000000000000015005461704031321 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgfustar rootrootinput_libraries/MONA.mgf0000777000000000000000000000000015005461704027037 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgfustar rootroot././@LongLink0000644000000000000000000000015200000000000011600 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgfinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf0000777000000000000000000000000015005461704043024 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar rootrootinput_libraries/LEAFBOT.mgf0000777000000000000000000000000015005461704027703 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgfustar rootrootinput_libraries/IQAMDB.mgf0000777000000000000000000000000015005461704027445 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgfustar rootrootinput_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf0000777000000000000000000000000015005461704034025 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgfustar rootrootinput_libraries/GNPS-LIBRARY.mgf0000777000000000000000000000000015005461704031275 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgfustar rootrootinput_libraries/3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf0000777000000000000000000000000015005461704035747 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/3-HYDROXY-ACYL-AMIDES-LIBRARY.mgfustar rootrootinput_libraries/CASMI.mgf0000777000000000000000000000000015005461704027243 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgfustar rootrootinput_libraries/HCE-CELL-LYSATE-LIPIDS.mgf0000777000000000000000000000000015005461704033745 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgfustar 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rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgfinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf0000777000000000000000000000000015005461704042724 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar rootrootinput_libraries/AASDB.mgf0000777000000000000000000000000015005461704027177 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/AASDB.mgfustar rootrootinput_libraries/CMMC-FOOD-BIOMARKERS.mgf0000777000000000000000000000000015005461704033353 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-FOOD-BIOMARKERS.mgfustar rootrootinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf0000777000000000000000000000000015005461704036753 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgfustar rootrootinput_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf0000777000000000000000000000000015005461704037025 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgfustar rootrootinput_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf0000777000000000000000000000000015005461704035543 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgfustar rootrootinput_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf0000777000000000000000000000000015005461704040141 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgfustar rootrootinput_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf0000777000000000000000000000000015005461704034257 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgfustar rootrootinput_libraries/GNPS-MSMLS.mgf0000777000000000000000000000000015005461704030653 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgfustar rootrootinput_spectra/0000755000000000000000000000000015005461704012436 5ustar rootrootinput_spectra/2103-I_30-50_neg_mzmine.mgf0000777000000000000000000000000015005461704033024 2/data/nf_data/useruploads/Byeol/Alex LCMS 2025/2103-I_30-50_neg_mzmine.mgfustar rootrootjob_dag.html0000644000000000000000000000506515005464170012037 0ustar rootroot 
flowchart TB
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    v0["Channel.fromPath"]
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    v8([librarySearchData])
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    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
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    v6 --> v25
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    v6 --> v17
    v6 --> v19
    v6 --> v32
    v7 --> v8
    v7 --> v12
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    v16 --> v26
    v26 --> v27
    v16 --> v27
    v27 --> v29
    v27 --> v28
    v29 --> v31
    v29 --> v30
    v32 --> v33
    v16 --> v34
    v34 --> v35
job_parameters.yaml0000644000000000000000000000231115005461704013434 0ustar rootrootOMETAFLOW_SERVER: http://ometaflow-launchserver:4000 OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library OMETAMASST_SERVER: http://ometamasst-web:5000/masst OMETATASK: 3cab4e12219447578e6ad42f2e248ebd OMETAUSER: Byeol create_time: 2025-05-03 11:46:00 PDT-0700 description: 2103-I-1_30-50_neg_mzmine_Classical MN_min 6 fragment_tolerance: '0.5' input_libraries: /data/nf_data/server/nf_tasks/3cab4e12219447578e6ad42f2e248ebd/input_libraries input_spectra: /data/nf_data/server/nf_tasks/3cab4e12219447578e6ad42f2e248ebd/input_spectra library_analog_search: '0' library_min_cosine: '0.7' library_min_matched_peaks: '6' library_topk: '1' massql_filter: None metadata_filename: NO_FILE metadata_per_file_grouping: 'Yes' min_cluster_size: '1' min_peak_intensity: '0.7' networking_max_shift: '1999' networking_min_cosine: '0.7' networking_min_matched_peaks: '6' pm_tolerance: '2.0' precursor_filter: '1' publishdir: /data/nf_data/server/nf_tasks/3cab4e12219447578e6ad42f2e248ebd redu_metadata_integration: 'No' task: 3cab4e12219447578e6ad42f2e248ebd topology_maxcomponent: '100' topology_topk: '10' usi: '' window_filter: '1' workflow_version: SERVER:2025.02.12;WORKFLOW:2025.01.14 workflowname: classical_networking_workflow job_report.html0000644000000000000000001401607615005464170012630 0ustar rootroot [fabulous_mahavira] Nextflow Workflow Report

Nextflow workflow report

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03-May-2025 18:46:06 - 03-May-2025 19:06:04 (duration: 19m 57s)
  152 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/3cab4e12219447578e6ad42f2e248ebd/job_parameters.yaml -w /data/nf_data/server/nf_work/3cab4e12219447578e6ad42f2e248ebd -with-report /data/nf_data/server/nf_tasks/3cab4e12219447578e6ad42f2e248ebd/job_report.html -with-timeline /data/nf_data/server/nf_tasks/3cab4e12219447578e6ad42f2e248ebd/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/3cab4e12219447578e6ad42f2e248ebd/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/3cab4e12219447578e6ad42f2e248ebd' -c /app/launchserver/nextflow_slurm.config
CPU-Hours
0.4
Launch directory
/data/nf_data/server/nf_tasks/3cab4e12219447578e6ad42f2e248ebd
Work directory
/data/nf_data/server/nf_work/3cab4e12219447578e6ad42f2e248ebd
Project directory
/app/workflows_user/classical_networking_workflow
Script name
nf_workflow.nf
Script ID
8613f3614a81b9f8e54d2d26ac0f5fe8
Workflow session
9b0c3426-a994-452d-aa4e-404088fe46dc
Workflow profile
standard
Nextflow version
version 24.04.4, build 5917 (01-08-2024 07:05 UTC)

Resource Usage

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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.html0000644000000000000000000110200315005464170013101 0ustar rootroot

Processes execution timeline

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

metadata_filename/0000755000000000000000000000000015005461704013176 5ustar rootrootnextflow_stdout.log0000644000000000000000000027700615005464170013545 0ustar rootroot N E X T F L O W ~ version 24.04.4 Launching `/app/workflows_user/classical_networking_workflow/nf_workflow.nf` [fabulous_mahavira] DSL2 - revision: 8613f3614a WARN: java.net.ConnectException: Connection refused [- ] prepInputFiles - [- ] filesummary - [- ] mscluster - [- ] prepInputFiles - [- ] filesummary - [- ] mscluster - [- ] librarySearchData - [- ] librarymergeResults - [- ] summaryLibrary - [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] 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 40 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile - [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (3) [38/f4ca03] prepInputFiles (1) | 0 of 1 [- ] filesummary - [- ] mscluster - [- ] librarySearchData - [- ] librarymergeResults - [52/9dedd3] summaryLibrary (21) | 0 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile - [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (8) [38/f4ca03] prepInputFiles (1) | 0 of 1 [- ] filesummary - [- ] mscluster - [- ] librarySearchData - [- ] librarymergeResults - [09/715124] summaryLibrary (29) | 0 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile - [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (9) [38/f4ca03] prepInputFiles (1) | 0 of 1 [- ] filesummary - [- ] mscluster - [- ] librarySearchData - [- ] librarymergeResults - [60/7c4f4d] summaryLibrary (13) | 0 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile - [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (9) [38/f4ca03] prepInputFiles (1) | 0 of 1 [- ] filesummary - [- ] mscluster - [- ] librarySearchData - [- ] librarymergeResults - [60/7c4f4d] summaryLibrary (13) | 0 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile - [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (9) [38/f4ca03] prepInputFiles (1) | 0 of 1 [- ] filesummary - [- ] mscluster - [- ] librarySearchData - [- ] librarymergeResults - [60/7c4f4d] summaryLibrary (13) | 0 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile - [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (15) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [- ] filesummary | 0 of 1 [- ] mscluster | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [ee/b85fc2] summaryLibrary (3) | 7 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile | 0 of 1 [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (19) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 0 of 1 [7b/5b4816] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [f6/ced809] summaryLibrary (23) | 7 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 0 of 1 [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (19) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 0 of 1 [7b/5b4816] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [62/b1fb81] summaryLibrary (18) | 8 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 0 of 1 [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (20) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 0 of 1 [7b/5b4816] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [ad/2fdc59] summaryLibrary (28) | 8 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 0 of 1 [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (20) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 0 of 1 [7b/5b4816] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [ad/2fdc59] summaryLibrary (28) | 8 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 0 of 1 [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (23) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 0 of 1 [7b/5b4816] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [81/771ee6] summaryLibrary (16) | 13 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 0 of 1 [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (25) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 0 of 1 [7b/5b4816] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [66/7b7662] summaryLibrary (7) | 13 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 0 of 1 [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (27) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 0 of 1 [7b/5b4816] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [99/cc9d95] summaryLibrary (4) | 15 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (27) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [99/cc9d95] summaryLibrary (4) | 15 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (33) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [0b/4fc2d1] librarySearchData (6) | 0 of 63 [- ] librarymergeResults - [16/aca961] summaryLibrary (10) | 16 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (39) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [b1/d51c76] librarySearchData (31) | 0 of 68 [- ] librarymergeResults - [16/aca961] summaryLibrary (10) | 16 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (41) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [a1/6be39b] librarySearchData (20) | 0 of 68 [- ] librarymergeResults - [16/aca961] summaryLibrary (10) | 16 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (46) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [cb/645ece] librarySearchData (19) | 0 of 68 [- ] librarymergeResults - [16/aca961] summaryLibrary (10) | 16 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (51) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [5c/2ef8a9] librarySearchData (24) | 0 of 68 [- ] librarymergeResults - [16/aca961] summaryLibrary (10) | 16 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (56) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [20/aefa04] librarySearchData (16) | 0 of 68 [- ] librarymergeResults - [16/aca961] summaryLibrary (10) | 16 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (58) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [db/33365e] librarySearchData (1) | 0 of 68 [- ] librarymergeResults - [16/aca961] summaryLibrary (10) | 16 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (63) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [6a/d7a669] librarySearchData (14) | 0 of 68 [- ] librarymergeResults - [16/aca961] summaryLibrary (10) | 16 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (66) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [cc/487ff2] librarySearchData (36) | 0 of 68 [- ] librarymergeResults - [16/aca961] summaryLibrary (10) | 16 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (70) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [1b/1e29d7] librarySearchData (40) | 0 of 68 [- ] librarymergeResults - [16/aca961] summaryLibrary (10) | 16 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (76) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [10/a88904] librarySearchData (44) | 0 of 68 [- ] librarymergeResults - [16/aca961] summaryLibrary (10) | 16 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (81) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [ca/ae5d62] librarySearchData (49) | 0 of 68 [- ] librarymergeResults - [16/aca961] summaryLibrary (10) | 16 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (85) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [bd/142ab0] librarySearchData (61) | 0 of 68 [- ] librarymergeResults - [16/aca961] summaryLibrary (10) | 16 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (90) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [90/9c7c91] librarySearchData (56) | 0 of 68 [- ] librarymergeResults - [16/aca961] summaryLibrary (10) | 16 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (96) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [1d/de9e89] librarySearchData (67) | 0 of 68 [- ] librarymergeResults - [16/aca961] summaryLibrary (10) | 16 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (99) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [e3/f2ebe8] librarySearchData (68) | 0 of 68 [- ] librarymergeResults - [16/aca961] summaryLibrary (10) | 16 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (99) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [e3/f2ebe8] librarySearchData (68) | 0 of 68 [- ] librarymergeResults - [16/aca961] summaryLibrary (10) | 16 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (99) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [e3/f2ebe8] librarySearchData (68) | 0 of 68 [- ] librarymergeResults - [42/a568d0] summaryLibrary (14) | 21 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (104) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [e3/f2ebe8] librarySearchData (68) | 0 of 68 [- ] librarymergeResults - [fc/663744] summaryLibrary (6) | 21 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (105) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [e3/f2ebe8] librarySearchData (68) | 0 of 68 [- ] librarymergeResults - [d3/06efb4] summaryLibrary (22) | 23 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (107) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [e3/f2ebe8] librarySearchData (68) | 0 of 68 [- ] librarymergeResults - [b9/a97097] summaryLibrary (27) | 23 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (108) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [a1/6be39b] librarySearchData (20) | 4 of 68 [- ] librarymergeResults - [9c/55bdef] summaryLibrary (19) | 24 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (108) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [a1/6be39b] librarySearchData (20) | 4 of 68 [- ] librarymergeResults - [9c/55bdef] summaryLibrary (19) | 24 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (108) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [b5/c1c30a] librarySearchData (50) | 31 of 68 [- ] librarymergeResults - [9c/55bdef] summaryLibrary (19) | 24 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (108) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [b5/c1c30a] librarySearchData (50) | 31 of 68 [- ] librarymergeResults - [9c/55bdef] summaryLibrary (19) | 24 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (108) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [e3/f2ebe8] librarySearchData (68) | 49 of 68 [- ] librarymergeResults - [9c/55bdef] summaryLibrary (19) | 24 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (108) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [d4/185533] librarySearchData (65) | 53 of 68 [- ] librarymergeResults - [9c/55bdef] summaryLibrary (19) | 24 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (108) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [3d/5dc020] librarySearchData (59) | 57 of 68 [- ] librarymergeResults - [9c/55bdef] summaryLibrary (19) | 24 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (108) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [32/5e3c6a] librarySearchData (32) | 59 of 68 [- ] librarymergeResults - [9c/55bdef] summaryLibrary (19) | 24 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (108) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [79/91e469] librarySearchData (57) | 60 of 68 [- ] librarymergeResults - [9c/55bdef] summaryLibrary (19) | 24 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (108) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [db/33365e] librarySearchData (1) | 61 of 68 [- ] librarymergeResults - [9c/55bdef] summaryLibrary (19) | 24 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (108) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [28/74bef3] librarySearchData (63) | 63 of 68 [- ] librarymergeResults - [9c/55bdef] summaryLibrary (19) | 24 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (108) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [15/ee57b9] librarySearchData (48) | 64 of 68 [- ] librarymergeResults - [9c/55bdef] summaryLibrary (19) | 24 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (108) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [b4/74b8d8] librarySearchData (18) | 65 of 68 [- ] librarymergeResults - [9c/55bdef] summaryLibrary (19) | 24 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (108) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [b4/74b8d8] librarySearchData (18) | 65 of 68 [- ] librarymergeResults - [9c/55bdef] summaryLibrary (19) | 24 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (108) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [09/498006] librarySearchData (37) | 66 of 68 [- ] librarymergeResults - [9c/55bdef] summaryLibrary (19) | 24 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (113) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [09/498006] librarySearchData (37) | 66 of 68 [- ] librarymergeResults - [63/771583] summaryLibrary (37) | 29 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [- ] filterNetwork | 0 of 1 [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (114) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [09/498006] librarySearchData (37) | 66 of 68 [- ] librarymergeResults - [63/771583] summaryLibrary (37) | 29 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 0 of 1 [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (116) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [09/498006] librarySearchData (37) | 66 of 68 [- ] librarymergeResults - [63/435694] summaryLibrary (38) | 31 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 0 of 1 [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (117) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [09/498006] librarySearchData (37) | 66 of 68 [- ] librarymergeResults - [cb/cd2ee7] summaryLibrary (40) | 32 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 0 of 1 [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (117) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [f2/9c8135] librarySearchData (52) | 67 of 68 [- ] librarymergeResults - [cb/cd2ee7] summaryLibrary (40) | 32 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 0 of 1 [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (118) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [f2/9c8135] librarySearchData (52) | 67 of 68 [- ] librarymergeResults - [00/c75eea] summaryLibrary (41) | 34 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 0 of 1 [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (119) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [f2/9c8135] librarySearchData (52) | 67 of 68 [- ] librarymergeResults - [2f/f56e74] summaryLibrary (42) | 34 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 0 of 1 [- ] enrichNetworkEdges - [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (120) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [f2/9c8135] librarySearchData (52) | 67 of 68 [- ] librarymergeResults - [49/6ea8d4] summaryLibrary (43) | 37 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [- ] enrichNetworkEdges | 0 of 1 [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (123) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [f2/9c8135] librarySearchData (52) | 67 of 68 [- ] librarymergeResults - [be/74af05] summaryLibrary (45) | 37 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 0 of 1 [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (125) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [f2/9c8135] librarySearchData (52) | 67 of 68 [- ] librarymergeResults - [aa/9cbdaf] summaryLibrary (47) | 39 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 0 of 1 [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (125) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [f2/9c8135] librarySearchData (52) | 67 of 68 [- ] librarymergeResults - [aa/9cbdaf] summaryLibrary (47) | 39 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 0 of 1 [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (126) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [f2/9c8135] librarySearchData (52) | 67 of 68 [- ] librarymergeResults - [aa/ad2d74] summaryLibrary (65) | 40 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 0 of 1 [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (127) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [f2/9c8135] librarySearchData (52) | 67 of 68 [- ] librarymergeResults - [8d/58894a] summaryLibrary (48) | 42 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 0 of 1 [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (128) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [f2/9c8135] librarySearchData (52) | 67 of 68 [- ] librarymergeResults - [b1/9b7e4a] summaryLibrary (62) | 42 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 0 of 1 [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (128) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [f2/9c8135] librarySearchData (52) | 67 of 68 [- ] librarymergeResults - [b1/9b7e4a] summaryLibrary (62) | 42 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 0 of 1 [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (132) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [f2/9c8135] librarySearchData (52) | 67 of 68 [- ] librarymergeResults - [2b/dab1ef] summaryLibrary (50) | 46 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (132) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [f2/9c8135] librarySearchData (52) | 67 of 68 [- ] librarymergeResults - [2b/dab1ef] summaryLibrary (50) | 46 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (134) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [f2/9c8135] librarySearchData (52) | 67 of 68 [- ] librarymergeResults - [ff/241150] summaryLibrary (54) | 48 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (134) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [- ] librarymergeResults - [ff/241150] summaryLibrary (54) | 48 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (134) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [- ] librarymergeResults | 0 of 1 [ff/241150] summaryLibrary (54) | 48 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (135) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 0 of 1 [ff/241150] summaryLibrary (54) | 48 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (135) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 0 of 1 [ff/241150] summaryLibrary (54) | 48 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (136) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 0 of 1 [c4/023a4f] summaryLibrary (55) | 50 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (137) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 0 of 1 [4d/08510a] summaryLibrary (57) | 50 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (137) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 0 of 1 [4d/08510a] summaryLibrary (57) | 50 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (140) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 0 of 1 [e4/ad2bc3] summaryLibrary (58) | 53 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (141) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 0 of 1 [a2/fb1ac3] summaryLibrary (53) | 54 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (142) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 0 of 1 [15/050a2f] summaryLibrary (64) | 56 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (143) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 0 of 1 [a6/46de08] summaryLibrary (67) | 56 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (143) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 0 of 1 [a6/46de08] summaryLibrary (67) | 56 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (143) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 1 of 1 ✔ [a6/46de08] summaryLibrary (67) | 56 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (143) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 1 of 1 ✔ [a6/46de08] summaryLibrary (67) | 56 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (145) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 1 of 1 ✔ [5b/221c1f] summaryLibrary (68) | 58 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (145) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 1 of 1 ✔ [5b/221c1f] summaryLibrary (68) | 58 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (147) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 1 of 1 ✔ [1d/4f8c10] summaryLibrary (61) | 61 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (147) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 1 of 1 ✔ [15/050a2f] summaryLibrary (64) | 64 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (147) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 1 of 1 ✔ [15/050a2f] summaryLibrary (64) | 64 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (147) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 1 of 1 ✔ [5b/221c1f] summaryLibrary (68) | 66 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (147) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 1 of 1 ✔ [5b/221c1f] summaryLibrary (68) | 66 of 68 [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (147) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 1 of 1 ✔ [1d/4f8c10] summaryLibrary (61) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (148) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 1 of 1 ✔ [1d/4f8c10] summaryLibrary (61) | 68 of 68 ✔ [d8/dd8487] librarygetGNPSAnnotations (1) | 0 of 1 [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (148) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 1 of 1 ✔ [1d/4f8c10] summaryLibrary (61) | 68 of 68 ✔ [d8/dd8487] librarygetGNPSAnnotations (1) | 0 of 1 [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (150) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 1 of 1 ✔ [1d/4f8c10] summaryLibrary (61) | 68 of 68 ✔ [d8/dd8487] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [55/078676] enrichClusterSummary (1) | 0 of 1 [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [a7/ca7383] PrepareForModiFinder (1) | 0 of 1 WARN: java.net.ConnectException: Connection refused executor > slurm (150) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 1 of 1 ✔ [1d/4f8c10] summaryLibrary (61) | 68 of 68 ✔ [d8/dd8487] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [55/078676] enrichClusterSummary (1) | 0 of 1 [- ] createNetworkGraphML - [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [a7/ca7383] PrepareForModiFinder (1) | 0 of 1 WARN: java.net.ConnectException: Connection refused executor > slurm (151) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 1 of 1 ✔ [1d/4f8c10] summaryLibrary (61) | 68 of 68 ✔ [d8/dd8487] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [55/078676] enrichClusterSummary (1) | 1 of 1 ✔ [14/0c1edd] createNetworkGraphML (1) | 0 of 1 [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [a7/ca7383] PrepareForModiFinder (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused executor > slurm (151) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 1 of 1 ✔ [1d/4f8c10] summaryLibrary (61) | 68 of 68 ✔ [d8/dd8487] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [55/078676] enrichClusterSummary (1) | 1 of 1 ✔ [14/0c1edd] createNetworkGraphML (1) | 0 of 1 [- ] splitNetworkComponents - [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [a7/ca7383] PrepareForModiFinder (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused executor > slurm (151) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 1 of 1 ✔ [1d/4f8c10] summaryLibrary (61) | 68 of 68 ✔ [d8/dd8487] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [55/078676] enrichClusterSummary (1) | 1 of 1 ✔ [14/0c1edd] createNetworkGraphML (1) | 1 of 1 ✔ [- ] splitNetworkComponents | 0 of 1 [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [a7/ca7383] PrepareForModiFinder (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused executor > slurm (152) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 1 of 1 ✔ [1d/4f8c10] summaryLibrary (61) | 68 of 68 ✔ [d8/dd8487] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [55/078676] enrichClusterSummary (1) | 1 of 1 ✔ [14/0c1edd] createNetworkGraphML (1) | 1 of 1 ✔ [d0/0dfc15] splitNetworkComponents (1) | 0 of 1 [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [a7/ca7383] PrepareForModiFinder (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused executor > slurm (152) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 1 of 1 ✔ [1d/4f8c10] summaryLibrary (61) | 68 of 68 ✔ [d8/dd8487] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [55/078676] enrichClusterSummary (1) | 1 of 1 ✔ [14/0c1edd] createNetworkGraphML (1) | 1 of 1 ✔ [d0/0dfc15] splitNetworkComponents (1) | 0 of 1 [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [a7/ca7383] PrepareForModiFinder (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused executor > slurm (152) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 1 of 1 ✔ [1d/4f8c10] summaryLibrary (61) | 68 of 68 ✔ [d8/dd8487] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [55/078676] enrichClusterSummary (1) | 1 of 1 ✔ [14/0c1edd] createNetworkGraphML (1) | 1 of 1 ✔ [d0/0dfc15] splitNetworkComponents (1) | 1 of 1 ✔ [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [a7/ca7383] PrepareForModiFinder (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused executor > slurm (152) [38/f4ca03] prepInputFiles (1) | 1 of 1 ✔ [ce/becd67] filesummary (1) | 1 of 1 ✔ [7b/5b4816] mscluster (1) | 1 of 1 ✔ [08/49cac8] librarySearchData (47) | 68 of 68 ✔ [c1/c0b3ca] librarymergeResults | 1 of 1 ✔ [1d/4f8c10] summaryLibrary (61) | 68 of 68 ✔ [d8/dd8487] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [63/7c8093] networkingGNPSPrepParams (1) | 1 of 1 ✔ [f0/38a5c7] calculatePairs (1) | 1 of 1 ✔ [89/80d9e5] filterNetwork (1) | 1 of 1 ✔ [38/9bc561] enrichNetworkEdges (1) | 1 of 1 ✔ [89/fabf3a] createMetadataFile (1) | 1 of 1 ✔ [cd/c22d8a] calculateGroupings (1) | 1 of 1 ✔ [55/078676] enrichClusterSummary (1) | 1 of 1 ✔ [14/0c1edd] createNetworkGraphML (1) | 1 of 1 ✔ [d0/0dfc15] splitNetworkComponents (1) | 1 of 1 ✔ [b8/21170a] createFeatureTable (1) | 1 of 1 ✔ [a7/ca7383] PrepareForModiFinder (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused Completed at: 03-May-2025 19:06:04 Duration : 19m 58s CPU hours : 0.4 Succeeded : 152 nf_cmd.sh0000644000000000000000000000116315005461704011341 0ustar rootrootnextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/3cab4e12219447578e6ad42f2e248ebd/job_parameters.yaml -w /data/nf_data/server/nf_work/3cab4e12219447578e6ad42f2e248ebd -with-report /data/nf_data/server/nf_tasks/3cab4e12219447578e6ad42f2e248ebd/job_report.html -with-timeline /data/nf_data/server/nf_tasks/3cab4e12219447578e6ad42f2e248ebd/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/3cab4e12219447578e6ad42f2e248ebd/job_dag.html -with-weblog http://localhost:4000/nf_weblog/3cab4e12219447578e6ad42f2e248ebd -c /app/launchserver/nextflow.confignf_output/0000755000000000000000000000000015005463703011602 5ustar rootrootnf_output/LDB_NEGATIVE.mgf.tsv0000644000000000000000000000000115005463013014754 0ustar rootroot nf_output/networking/0000755000000000000000000000000015005464162013771 5ustar rootrootnf_output/networking/pairs_with_components.tsv0000644000000000000000000000747415005463013021153 0ustar rootrootCLUSTERID1 CLUSTERID2 ComponentIndex Cosine DeltaMZ 63 120 1 0.7203 -426.183 97 125 1 0.7219 -259.185 123 125 1 0.771 -14.184 124 125 1 0.8171 -1.157 125 128 1 0.814 -13.055 125 129 1 0.8465 -14.021 125 130 1 0.7117 -14.218 125 131 1 0.7567 -16.03 125 133 1 0.7054 -27.041 105 121 1 0.7346 -220.147 121 129 1 0.7512 -34.837 121 131 1 0.7253 -36.846 121 133 1 0.7143 -47.857 121 138 1 0.7199 -51.804 97 124 1 0.7205 -258.028 123 124 1 0.707 -13.027 124 128 1 0.8563 -14.212 124 129 1 0.84 -15.178 124 131 1 0.7797 -17.187 97 116 1 0.7651 -43.205 105 116 1 0.7577 -24.983 123 129 1 0.7752 -28.205 128 129 1 0.8928 -0.966 129 130 1 0.7963 -0.197 129 131 1 0.7992 -2.009 129 132 1 0.7487 -12.859 129 133 1 0.7937 -13.02 129 134 1 0.7474 -13.229 105 109 1 0.7078 -4.268 105 131 1 0.762 -256.993 105 138 1 0.778 -271.951 120 128 1 0.8527 -44.025 123 128 1 0.765 -27.239 128 130 1 0.7889 -1.163 128 131 1 0.7954 -2.975 128 132 1 0.7765 -13.825 128 133 1 0.7945 -13.986 128 134 1 0.7774 -14.195 97 115 1 0.7263 -42.105 108 115 1 0.7315 -20.226 109 115 1 0.7416 -19.615 117 118 1 0.8825 -0.926 117 130 1 0.7066 -165.3 117 131 1 0.7642 -167.112 117 138 1 0.865 -182.07 130 138 1 0.7076 -16.77 131 138 1 0.7601 -14.958 108 131 1 0.7246 -253.336 130 131 1 0.7458 -1.812 97 108 1 0.7859 -21.879 97 120 1 0.8564 -228.215 108 109 1 0.84 -0.611 108 120 1 0.7132 -206.336 120 133 1 0.7246 -58.011 120 134 1 0.7722 -58.22 130 133 1 0.7237 -12.823 133 134 1 0.7841 -0.209 130 134 1 0.7637 -13.032 126 140 2 0.7493 -127.08 140 141 2 0.8097 -1.036 126 141 2 0.7379 -128.116 39 41 3 0.854 -14.043 68 94 4 0.8549 -110.803 75 94 4 0.8279 -80.753 82 94 4 0.9347 -46.121 83 94 4 0.9161 -44.942 84 94 4 0.9599 -31.058 85 94 4 0.8697 -28.067 92 94 4 0.9269 -3.131 94 96 4 0.9345 -1.037 94 101 4 0.9103 -11.032 76 88 4 0.9475 -63.014 77 88 4 0.9412 -57.953 81 88 4 0.9412 -48.084 82 88 4 0.9591 -29.068 83 88 4 0.9289 -27.889 88 93 4 0.9371 -15.946 88 96 4 0.9211 -18.09 88 98 4 0.9558 -21.028 88 101 4 0.9286 -28.085 68 93 4 0.8618 -109.696 77 93 4 0.9267 -73.899 81 93 4 0.9347 -64.03 82 93 4 0.951 -45.014 85 93 4 0.8561 -26.96 92 93 4 0.922 -2.024 93 101 4 0.9108 -12.139 69 70 4 0.7744 -2.033 74 92 4 0.9311 -78.956 65 72 4 0.9482 -29.121 67 72 4 0.9498 -14.109 68 72 4 0.9327 -13.878 72 75 4 0.9117 -16.172 72 78 4 0.9224 -27.904 72 80 4 0.9281 -29.88 72 83 4 0.9299 -51.983 72 92 4 0.9173 -93.794 67 77 4 0.9378 -36.028 77 82 4 0.9541 -28.885 77 83 4 0.9202 -30.064 77 84 4 0.9115 -43.948 77 101 4 0.9303 -86.038 65 82 4 0.9528 -79.925 67 82 4 0.947 -64.913 76 82 4 0.9618 -33.946 80 82 4 0.9339 -20.924 81 82 4 0.9621 -19.016 82 101 4 0.948 -57.153 67 80 4 0.9509 -43.989 80 81 4 0.9404 -1.908 80 92 4 0.9657 -63.914 65 67 4 0.9754 -15.012 67 78 4 0.9703 -42.013 67 79 4 0.9297 -43.001 67 92 4 0.9523 -107.903 67 99 4 0.9331 -119.946 67 101 4 0.9271 -122.066 92 99 4 0.9343 -12.043 92 101 4 0.9152 -14.163 76 81 4 0.9439 -14.93 76 83 4 0.9313 -35.125 76 84 4 0.9098 -49.009 83 84 4 0.9085 -13.884 83 96 4 0.9427 -45.979 83 101 4 0.9228 -55.974 84 104 4 0.9511 -48.956 96 104 4 0.8642 -16.861 65 78 4 0.9611 -57.025 68 78 4 0.8715 -41.782 78 84 4 0.9198 -37.963 78 99 4 0.942 -77.933 70 85 4 0.9006 -79.857 85 96 4 0.9262 -29.104 81 96 4 0.9155 -66.174 65 81 4 0.92 -60.909 81 84 4 0.9251 -34.079 81 101 4 0.9403 -76.169 65 68 4 0.903 -15.243 68 75 4 0.9395 -30.05 65 101 4 0.9142 -137.078 65 79 4 0.9246 -58.013 34 35 5 0.7751 -14.028 102 114 6 0.7631 -30.004 100 102 6 0.8356 -2.054 49 50 7 0.7627 -0.168 49 53 7 0.8907 -15.095 49 57 7 0.7992 -45.213 53 57 7 0.8029 -30.118 50 53 7 0.825 -14.927 47 60 8 0.8262 -113.194 48 60 8 0.8198 -99.15 55 60 8 0.8241 -77.181 47 48 8 0.9569 -14.044 48 54 8 0.8281 -19.973 48 55 8 0.8637 -21.969 47 55 8 0.858 -36.013 54 56 8 0.8717 -14.024 47 54 8 0.7615 -34.017 11 14 9 0.9295 -28.044 11 13 9 0.7846 -25.982 13 16 9 0.9048 -14.052 91 106 11 0.7209 -29.87 106 107 11 0.7762 -0.525 nf_output/networking/merged_pairs.tsv0000644000000000000000000002161015005462476017176 0ustar rootrootCLUSTERID1 CLUSTERID2 DeltaMZ MinRatio Cosine AlignScore2 AlignScore3 11 13 -25.982 0.000 0.7846 0.7407 1 11 14 -28.044 0.000 0.9295 0.8059 1 13 16 -14.052 0.000 0.9048 0.7343 1 34 35 -14.028 0.000 0.7751 0.6294 1 39 41 -14.043 0.000 0.8540 0.7092 1 47 48 -14.044 0.000 0.9569 0.7704 1 47 54 -34.017 0.000 0.7615 0.4369 1 47 55 -36.013 0.000 0.8580 0.5352 1 47 60 -113.194 0.000 0.8262 0.5125 1 48 54 -19.973 0.000 0.8281 0.5843 1 48 55 -21.969 0.000 0.8637 0.5486 1 48 60 -99.150 0.000 0.8198 0.4755 1 49 50 -0.168 0.000 0.7627 0.5254 1 49 53 -15.095 0.000 0.8907 0.6747 1 49 57 -45.213 0.000 0.7992 0.5693 1 50 53 -14.927 0.000 0.8250 0.6386 1 53 57 -30.118 0.000 0.8029 0.6473 1 54 56 -14.024 0.000 0.8717 0.6290 1 55 60 -77.181 0.000 0.8241 0.4499 1 63 120 -426.183 0.000 0.7203 0.3696 1 65 67 -15.012 0.000 0.9754 0.7368 1 65 68 -15.243 0.000 0.9030 0.6874 1 65 70 -18.122 0.000 0.7108 0.4276 1 65 72 -29.121 0.000 0.9482 0.7125 1 65 75 -45.293 0.000 0.8675 0.6197 1 65 78 -57.025 0.000 0.9611 0.7575 1 65 79 -58.013 0.000 0.9246 0.6149 1 65 81 -60.909 0.000 0.9200 0.6305 1 65 82 -79.925 0.000 0.9528 0.7019 1 65 83 -81.104 0.000 0.9062 0.6452 1 65 84 -94.988 0.000 0.8884 0.5246 1 65 85 -97.979 0.000 0.7836 0.4629 1 65 88 -108.993 0.000 0.9190 0.6028 1 65 101 -137.078 0.000 0.9142 0.5532 1 67 68 -0.231 0.000 0.8924 0.6150 1 67 69 -1.077 0.000 0.9100 0.5331 1 67 70 -3.110 0.000 0.7619 0.5843 1 67 72 -14.109 0.000 0.9498 0.6875 1 67 75 -30.281 0.000 0.8615 0.5910 1 67 77 -36.028 0.000 0.9378 0.5771 1 67 78 -42.013 0.000 0.9703 0.6508 1 67 79 -43.001 0.000 0.9297 0.5236 1 67 80 -43.989 0.000 0.9509 0.5273 1 67 81 -45.897 0.000 0.9240 0.5461 1 67 82 -64.913 0.000 0.9470 0.7067 1 67 83 -66.092 0.000 0.9030 0.6321 1 67 84 -79.976 0.000 0.9196 0.6707 1 67 85 -82.967 0.000 0.7962 0.5187 1 67 88 -93.981 0.000 0.9253 0.5907 1 67 92 -107.903 0.000 0.9523 0.5942 1 67 93 -109.927 0.000 0.9191 0.5401 1 67 94 -111.034 0.000 0.9097 0.5435 1 67 96 -112.071 0.000 0.8608 0.5353 1 67 99 -119.946 0.000 0.9331 0.5636 1 67 101 -122.066 0.000 0.9271 0.6169 1 67 103 -126.707 0.000 0.9166 0.5016 1 67 104 -128.932 0.000 0.8739 0.5064 1 68 72 -13.878 0.000 0.9327 0.6616 1 68 75 -30.050 0.000 0.9395 0.7276 1 68 78 -41.782 0.000 0.8715 0.7112 1 68 82 -64.682 0.000 0.8808 0.5700 1 68 84 -79.745 0.000 0.8280 0.4723 1 68 92 -107.672 0.000 0.8796 0.6300 1 68 93 -109.696 0.000 0.8618 0.5780 1 68 94 -110.803 0.000 0.8549 0.5474 1 69 70 -2.033 0.000 0.7744 0.5113 1 70 78 -38.903 0.000 0.7082 0.4168 1 70 83 -62.982 0.000 0.8168 0.7131 1 70 84 -76.866 0.000 0.8586 0.5889 1 70 85 -79.857 0.000 0.9006 0.6887 1 71 82 -52.673 0.000 0.8706 0.6016 1 71 84 -67.736 0.000 0.8191 0.4946 1 71 93 -97.687 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0.8631 0.5525 1 102 114 -30.004 0.000 0.7631 0.4460 1 105 109 -4.268 0.000 0.7078 0.3886 1 105 116 -24.983 0.000 0.7577 0.4526 1 105 121 -220.147 0.000 0.7346 0.5329 1 105 129 -254.984 0.000 0.7086 0.3776 1 105 131 -256.993 0.000 0.7620 0.5074 1 105 138 -271.951 0.000 0.7780 0.5253 1 106 107 -0.525 0.000 0.7762 0.5680 1 108 109 -0.611 0.000 0.8400 0.6004 1 108 115 -20.226 0.000 0.7315 0.4986 1 108 120 -206.336 0.000 0.7132 0.3634 1 108 131 -253.336 0.000 0.7246 0.4835 1 109 115 -19.615 0.000 0.7416 0.4896 1 116 129 -230.001 0.000 0.7054 0.4152 1 117 118 -0.926 0.000 0.8825 0.7263 1 117 130 -165.300 0.000 0.7066 0.4401 1 117 131 -167.112 0.000 0.7642 0.4828 1 117 138 -182.070 0.000 0.8650 0.5541 1 120 128 -44.025 0.000 0.8527 0.6791 1 120 129 -44.991 0.000 0.7459 0.5521 1 120 133 -58.011 0.000 0.7246 0.3513 1 120 134 -58.220 0.000 0.7722 0.4537 1 121 128 -33.871 0.000 0.7411 0.4981 1 121 129 -34.837 0.000 0.7512 0.4914 1 121 131 -36.846 0.000 0.7253 0.5619 1 121 133 -47.857 0.000 0.7143 0.5849 1 121 138 -51.804 0.000 0.7199 0.5374 1 123 124 -13.027 0.000 0.7070 0.4183 1 123 125 -14.184 0.000 0.7710 0.5101 1 123 128 -27.239 0.000 0.7650 0.5077 1 123 129 -28.205 0.000 0.7752 0.5158 1 123 131 -30.214 0.000 0.7192 0.4630 1 124 125 -1.157 0.000 0.8171 0.6122 1 124 128 -14.212 0.000 0.8563 0.6530 1 124 129 -15.178 0.000 0.8400 0.5890 1 124 131 -17.187 0.000 0.7797 0.4242 1 125 128 -13.055 0.000 0.8140 0.5813 1 125 129 -14.021 0.000 0.8465 0.6173 1 125 130 -14.218 0.000 0.7117 0.4161 1 125 131 -16.030 0.000 0.7567 0.4137 1 125 133 -27.041 0.000 0.7054 0.3480 1 126 140 -127.080 0.000 0.7493 0.4875 1 126 141 -128.116 0.000 0.7379 0.4922 1 128 129 -0.966 0.000 0.8928 0.6799 1 128 130 -1.163 0.000 0.7889 0.5338 1 128 131 -2.975 0.000 0.7954 0.4528 1 128 132 -13.825 0.000 0.7765 0.5696 1 128 133 -13.986 0.000 0.7945 0.4428 1 128 134 -14.195 0.000 0.7774 0.4964 1 128 137 -16.921 0.000 0.7612 0.5707 1 128 138 -17.933 0.000 0.7186 0.5049 1 129 130 -0.197 0.000 0.7963 0.5324 1 129 131 -2.009 0.000 0.7992 0.4508 1 129 132 -12.859 0.000 0.7487 0.5037 1 129 133 -13.020 0.000 0.7937 0.4339 1 129 134 -13.229 0.000 0.7474 0.4557 1 130 131 -1.812 0.000 0.7458 0.5124 1 130 133 -12.823 0.000 0.7237 0.4783 1 130 134 -13.032 0.000 0.7637 0.6040 1 130 138 -16.770 0.000 0.7076 0.5663 1 131 138 -14.958 0.000 0.7601 0.5808 1 133 134 -0.209 0.000 0.7841 0.5129 1 140 141 -1.036 0.000 0.8097 0.6115 1 nf_output/networking/clustersummary_with_groups.tsv0000644000000000000000000002361515005462337022271 0ustar rootrootcluster index number of spectra parent mass precursor charge precursor mass sum(precursor intensity) RTMean ATTRIBUTE_PERFILEGROUPING:GNPSGROUP:2103-I_30-50_neg_mzmine.mgf ATTRIBUTE_PERFILEGROUPING 1 1 244.184 0 244.184 0 1.18105 1 2103-I_30-50_neg_mzmine.mgf 2 2 315.157 0 315.157 0 24.503666666666668 2 2103-I_30-50_neg_mzmine.mgf 3 2 327.343 0 327.343 0 24.51775 2 2103-I_30-50_neg_mzmine.mgf 4 1 333.0 0 333.0 0 24.776166666666665 1 2103-I_30-50_neg_mzmine.mgf 5 1 339.178 0 339.178 0 24.52983333333333 1 2103-I_30-50_neg_mzmine.mgf 6 1 361.397 0 361.397 0 4.085383333333334 1 2103-I_30-50_neg_mzmine.mgf 7 1 367.234 0 367.234 0 26.62333333333333 1 2103-I_30-50_neg_mzmine.mgf 8 1 377.203 0 377.203 0 1.30375 1 2103-I_30-50_neg_mzmine.mgf 9 1 387.217 0 387.217 0 1.259016666666667 1 2103-I_30-50_neg_mzmine.mgf 10 1 390.613 0 390.613 0 25.836 1 2103-I_30-50_neg_mzmine.mgf 11 1 396.471 0 396.471 0 26.62333333333333 1 2103-I_30-50_neg_mzmine.mgf 12 1 396.941 0 396.941 0 24.646666666666665 1 2103-I_30-50_neg_mzmine.mgf 13 1 422.453 0 422.453 0 27.066333333333333 1 2103-I_30-50_neg_mzmine.mgf 14 2 424.515 0 424.515 0 27.32675 2 2103-I_30-50_neg_mzmine.mgf 15 1 432.865 0 432.865 0 26.4135 1 2103-I_30-50_neg_mzmine.mgf 16 1 436.505 0 436.505 0 27.498 1 2103-I_30-50_neg_mzmine.mgf 17 1 438.619 0 438.619 0 27.758 1 2103-I_30-50_neg_mzmine.mgf 18 1 439.123 0 439.123 0 26.5775 1 2103-I_30-50_neg_mzmine.mgf 19 1 449.341 0 449.341 0 28.8495 1 2103-I_30-50_neg_mzmine.mgf 20 2 477.21 0 477.21 0 12.815275 2 2103-I_30-50_neg_mzmine.mgf 21 1 484.867 0 484.867 0 24.975166666666667 1 2103-I_30-50_neg_mzmine.mgf 22 1 487.121 0 487.121 0 24.68616666666667 1 2103-I_30-50_neg_mzmine.mgf 23 1 490.949 0 490.949 0 24.85333333333333 1 2103-I_30-50_neg_mzmine.mgf 24 1 504.909 0 504.909 0 24.75933333333333 1 2103-I_30-50_neg_mzmine.mgf 25 1 519.21 0 519.21 0 1.0881333333333332 1 2103-I_30-50_neg_mzmine.mgf 26 1 601.265 0 601.265 0 26.853 1 2103-I_30-50_neg_mzmine.mgf 27 1 619.522 0 619.522 0 26.0385 1 2103-I_30-50_neg_mzmine.mgf 28 1 631.192 0 631.192 0 26.965 1 2103-I_30-50_neg_mzmine.mgf 29 1 633.602 0 633.602 0 26.69233333333333 1 2103-I_30-50_neg_mzmine.mgf 30 1 637.141 0 637.141 0 26.5115 1 2103-I_30-50_neg_mzmine.mgf 31 1 677.589 0 677.589 0 1.8608 1 2103-I_30-50_neg_mzmine.mgf 32 1 679.45 0 679.45 0 26.757 1 2103-I_30-50_neg_mzmine.mgf 33 1 713.589 0 713.589 0 1.8608 1 2103-I_30-50_neg_mzmine.mgf 34 1 731.63 0 731.63 0 10.659516666666669 1 2103-I_30-50_neg_mzmine.mgf 35 1 745.658 0 745.658 0 12.737333333333334 1 2103-I_30-50_neg_mzmine.mgf 36 1 751.514 0 751.514 0 28.924 1 2103-I_30-50_neg_mzmine.mgf 37 1 760.404 0 760.404 0 29.5405 1 2103-I_30-50_neg_mzmine.mgf 38 1 760.714 0 760.714 0 24.70283333333333 1 2103-I_30-50_neg_mzmine.mgf 39 1 761.509 0 761.509 0 14.7817 1 2103-I_30-50_neg_mzmine.mgf 40 1 765.639 0 765.639 0 28.8495 1 2103-I_30-50_neg_mzmine.mgf 41 1 775.552 0 775.552 0 16.6825 1 2103-I_30-50_neg_mzmine.mgf 42 1 785.499 0 785.499 0 28.17933333333333 1 2103-I_30-50_neg_mzmine.mgf 43 1 786.701 0 786.701 0 28.261666666666667 1 2103-I_30-50_neg_mzmine.mgf 44 1 790.415 0 790.415 0 24.521666666666665 1 2103-I_30-50_neg_mzmine.mgf 45 2 790.929 0 790.929 0 27.10008333333333 2 2103-I_30-50_neg_mzmine.mgf 46 1 790.826 0 790.826 0 29.032666666666668 1 2103-I_30-50_neg_mzmine.mgf 47 1 795.421 0 795.421 0 10.6424 1 2103-I_30-50_neg_mzmine.mgf 48 1 809.465 0 809.465 0 12.788766666666668 1 2103-I_30-50_neg_mzmine.mgf 49 1 811.296 0 811.296 0 17.5675 1 2103-I_30-50_neg_mzmine.mgf 50 1 811.464 0 811.464 0 20.441666666666663 1 2103-I_30-50_neg_mzmine.mgf 51 1 814.79 0 814.79 0 29.756666666666668 1 2103-I_30-50_neg_mzmine.mgf 52 1 823.534 0 823.534 0 24.864833333333333 1 2103-I_30-50_neg_mzmine.mgf 53 2 826.391 0 826.391 0 10.42825 2 2103-I_30-50_neg_mzmine.mgf 54 1 829.438 0 829.438 0 2.72265 1 2103-I_30-50_neg_mzmine.mgf 55 1 831.434 0 831.434 0 12.763133333333334 1 2103-I_30-50_neg_mzmine.mgf 56 1 843.462 0 843.462 0 3.251183333333333 1 2103-I_30-50_neg_mzmine.mgf 57 1 856.509 0 856.509 0 1.18925 1 2103-I_30-50_neg_mzmine.mgf 58 2 866.805 0 866.805 0 20.027625 2 2103-I_30-50_neg_mzmine.mgf 59 1 903.739 0 903.739 0 2.11955 1 2103-I_30-50_neg_mzmine.mgf 60 1 908.615 0 908.615 0 10.593233333333334 1 2103-I_30-50_neg_mzmine.mgf 61 1 939.786 0 939.786 0 2.1110333333333333 1 2103-I_30-50_neg_mzmine.mgf 62 1 948.483 0 948.483 0 10.618616666666666 1 2103-I_30-50_neg_mzmine.mgf 63 1 1022.84 0 1022.84 0 8.19975 1 2103-I_30-50_neg_mzmine.mgf 64 1 1028.62 0 1028.62 0 9.043766666666668 1 2103-I_30-50_neg_mzmine.mgf 65 1 1092.54 0 1092.54 0 17.597666666666665 1 2103-I_30-50_neg_mzmine.mgf 66 1 1095.63 0 1095.63 0 17.613166666666665 1 2103-I_30-50_neg_mzmine.mgf 67 1 1107.55 0 1107.55 0 9.070116666666667 1 2103-I_30-50_neg_mzmine.mgf 68 1 1107.78 0 1107.78 0 11.79375 1 2103-I_30-50_neg_mzmine.mgf 69 1 1108.63 0 1108.63 0 9.06145 1 2103-I_30-50_neg_mzmine.mgf 70 1 1110.66 0 1110.66 0 9.06145 1 2103-I_30-50_neg_mzmine.mgf 71 1 1119.79 0 1119.79 0 10.172166666666667 1 2103-I_30-50_neg_mzmine.mgf 72 1 1121.66 0 1121.66 0 9.15835 1 2103-I_30-50_neg_mzmine.mgf 73 1 1122.0 0 1122.0 0 7.721833333333333 1 2103-I_30-50_neg_mzmine.mgf 74 1 1136.5 0 1136.5 0 18.752333333333336 1 2103-I_30-50_neg_mzmine.mgf 75 1 1137.83 0 1137.83 0 4.2558 1 2103-I_30-50_neg_mzmine.mgf 76 1 1138.52 0 1138.52 0 18.81383333333333 1 2103-I_30-50_neg_mzmine.mgf 77 1 1143.58 0 1143.58 0 11.280333333333337 1 2103-I_30-50_neg_mzmine.mgf 78 1 1149.56 0 1149.56 0 12.576716666666666 1 2103-I_30-50_neg_mzmine.mgf 79 1 1150.55 0 1150.55 0 12.514666666666669 1 2103-I_30-50_neg_mzmine.mgf 80 1 1151.54 0 1151.54 0 10.393949999999998 1 2103-I_30-50_neg_mzmine.mgf 81 1 1153.45 0 1153.45 0 10.3683 1 2103-I_30-50_neg_mzmine.mgf 82 1 1172.46 0 1172.46 0 20.462666666666667 1 2103-I_30-50_neg_mzmine.mgf 83 5 1173.64 0 1173.64 0 12.13501 5 2103-I_30-50_neg_mzmine.mgf 84 1 1187.53 0 1187.53 0 11.857033333333334 1 2103-I_30-50_neg_mzmine.mgf 85 1 1190.52 0 1190.52 0 11.857033333333334 1 2103-I_30-50_neg_mzmine.mgf 86 1 1192.63 0 1192.63 0 20.3795 1 2103-I_30-50_neg_mzmine.mgf 87 1 1194.37 0 1194.37 0 20.450666666666667 1 2103-I_30-50_neg_mzmine.mgf 88 1 1201.53 0 1201.53 0 11.9342 1 2103-I_30-50_neg_mzmine.mgf 89 1 1206.54 0 1206.54 0 14.1544 1 2103-I_30-50_neg_mzmine.mgf 90 1 1207.35 0 1207.35 0 11.857033333333334 1 2103-I_30-50_neg_mzmine.mgf 91 3 1209.64 0 1209.64 0 8.286527777777778 3 2103-I_30-50_neg_mzmine.mgf 92 1 1215.45 0 1215.45 0 7.168833333333334 1 2103-I_30-50_neg_mzmine.mgf 93 2 1217.48 0 1217.48 0 7.172216666666667 2 2103-I_30-50_neg_mzmine.mgf 94 1 1218.58 0 1218.58 0 7.15345 1 2103-I_30-50_neg_mzmine.mgf 95 1 1219.22 0 1219.22 0 23.779666666666667 1 2103-I_30-50_neg_mzmine.mgf 96 1 1219.62 0 1219.62 0 7.1756 1 2103-I_30-50_neg_mzmine.mgf 97 1 1220.8 0 1220.8 0 10.95445 1 2103-I_30-50_neg_mzmine.mgf 98 1 1222.56 0 1222.56 0 18.452333333333332 1 2103-I_30-50_neg_mzmine.mgf 99 1 1227.49 0 1227.49 0 15.436033333333334 1 2103-I_30-50_neg_mzmine.mgf 100 1 1229.28 0 1229.28 0 11.838916666666668 1 2103-I_30-50_neg_mzmine.mgf 101 1 1229.61 0 1229.61 0 15.41715 1 2103-I_30-50_neg_mzmine.mgf 102 2 1231.33 0 1231.33 0 11.838875 2 2103-I_30-50_neg_mzmine.mgf 103 1 1234.26 0 1234.26 0 19.3415 1 2103-I_30-50_neg_mzmine.mgf 104 2 1236.48 0 1236.48 0 19.328666666666667 2 2103-I_30-50_neg_mzmine.mgf 105 1 1239.03 0 1239.03 0 9.4827 1 2103-I_30-50_neg_mzmine.mgf 106 1 1239.51 0 1239.51 0 7.083616666666667 1 2103-I_30-50_neg_mzmine.mgf 107 1 1240.03 0 1240.03 0 1.2955833333333333 1 2103-I_30-50_neg_mzmine.mgf 108 1 1242.68 0 1242.68 0 10.999783333333331 1 2103-I_30-50_neg_mzmine.mgf 109 1 1243.29 0 1243.29 0 11.857033333333334 1 2103-I_30-50_neg_mzmine.mgf 110 1 1249.42 0 1249.42 0 15.368916666666667 1 2103-I_30-50_neg_mzmine.mgf 111 1 1256.63 0 1256.63 0 10.990683333333331 1 2103-I_30-50_neg_mzmine.mgf 112 1 1258.19 0 1258.19 0 10.981599999999998 1 2103-I_30-50_neg_mzmine.mgf 113 1 1258.84 0 1258.84 0 10.945383333333332 1 2103-I_30-50_neg_mzmine.mgf 114 1 1261.34 0 1261.34 0 7.137616666666667 1 2103-I_30-50_neg_mzmine.mgf 115 1 1262.91 0 1262.91 0 19.0675 1 2103-I_30-50_neg_mzmine.mgf 116 1 1264.01 0 1264.01 0 19.079833333333333 1 2103-I_30-50_neg_mzmine.mgf 117 1 1328.91 0 1328.91 0 14.518400000000002 1 2103-I_30-50_neg_mzmine.mgf 118 1 1329.83 0 1329.83 0 14.515033333333331 1 2103-I_30-50_neg_mzmine.mgf 119 1 1447.81 0 1447.81 0 16.806 1 2103-I_30-50_neg_mzmine.mgf 120 1 1449.02 0 1449.02 0 17.85 1 2103-I_30-50_neg_mzmine.mgf 121 1 1459.17 0 1459.17 0 17.317 1 2103-I_30-50_neg_mzmine.mgf 122 1 1464.92 0 1464.92 0 15.503416666666668 1 2103-I_30-50_neg_mzmine.mgf 123 1 1465.8 0 1465.8 0 15.550766666666668 1 2103-I_30-50_neg_mzmine.mgf 124 1 1478.83 0 1478.83 0 16.430166666666665 1 2103-I_30-50_neg_mzmine.mgf 125 1 1479.99 0 1479.99 0 16.430166666666665 1 2103-I_30-50_neg_mzmine.mgf 126 2 1491.97 0 1491.97 0 18.24233333333333 2 2103-I_30-50_neg_mzmine.mgf 127 1 1492.62 0 1492.62 0 16.895833333333332 1 2103-I_30-50_neg_mzmine.mgf 128 3 1493.04 0 1493.04 0 17.575222222222223 3 2103-I_30-50_neg_mzmine.mgf 129 1 1494.01 0 1494.01 0 17.868833333333335 1 2103-I_30-50_neg_mzmine.mgf 130 1 1494.21 0 1494.21 0 15.53185 1 2103-I_30-50_neg_mzmine.mgf 131 1 1496.02 0 1496.02 0 17.85 1 2103-I_30-50_neg_mzmine.mgf 132 1 1506.87 0 1506.87 0 18.830666666666666 1 2103-I_30-50_neg_mzmine.mgf 133 1 1507.03 0 1507.03 0 1.19755 1 2103-I_30-50_neg_mzmine.mgf 134 1 1507.24 0 1507.24 0 18.801 1 2103-I_30-50_neg_mzmine.mgf 135 1 1509.15 0 1509.15 0 17.2395 1 2103-I_30-50_neg_mzmine.mgf 136 1 1509.74 0 1509.74 0 17.277833333333334 1 2103-I_30-50_neg_mzmine.mgf 137 1 1509.96 0 1509.96 0 1.259016666666667 1 2103-I_30-50_neg_mzmine.mgf 138 1 1510.98 0 1510.98 0 16.18531666666667 1 2103-I_30-50_neg_mzmine.mgf 139 1 1537.74 0 1537.74 0 17.82133333333333 1 2103-I_30-50_neg_mzmine.mgf 140 1 1619.05 0 1619.05 0 16.636183333333335 1 2103-I_30-50_neg_mzmine.mgf 141 1 1620.09 0 1620.09 0 17.418499999999998 1 2103-I_30-50_neg_mzmine.mgf 142 1 1634.99 0 1634.99 0 16.31775 1 2103-I_30-50_neg_mzmine.mgf 143 1 1651.28 0 1651.28 0 17.564166666666665 1 2103-I_30-50_neg_mzmine.mgf nf_output/networking/network_singletons.graphml0000644000000000000000000025662115005464035021316 0ustar rootroot 1.0 2103-I_30-50_neg_mzmine.mgf 422.453 27.07 27.07 0 9 2.0 2103-I_30-50_neg_mzmine.mgf 1231.33 11.84 11.84 0 6 1.0 2103-I_30-50_neg_mzmine.mgf 811.296 17.57 17.57 0 7 2.0 2103-I_30-50_neg_mzmine.mgf 424.515 27.33 27.33 0 9 1.0 2103-I_30-50_neg_mzmine.mgf 1329.83 14.52 14.52 0 1 1.0 2103-I_30-50_neg_mzmine.mgf 1242.68 11.0 11.0 0 1 1.0 2103-I_30-50_neg_mzmine.mgf 811.464 20.44 20.44 0 7 1.0 2103-I_30-50_neg_mzmine.mgf 1107.78 11.79 11.79 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 1215.45 7.17 7.17 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 1619.05 16.64 16.64 0 2 1.0 2103-I_30-50_neg_mzmine.mgf 1262.91 19.07 19.07 0 1 1.0 2103-I_30-50_neg_mzmine.mgf 1620.09 17.42 17.42 0 2 1.0 2103-I_30-50_neg_mzmine.mgf 1229.61 15.42 15.42 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 1143.58 11.28 11.28 0 4 2.0 2103-I_30-50_neg_mzmine.mgf 826.391 10.43 10.43 0 7 3.0 2103-I_30-50_neg_mzmine.mgf 1493.04 17.58 17.58 0 1 1.0 2103-I_30-50_neg_mzmine.mgf 843.462 3.25 3.25 0 8 1.0 2103-I_30-50_neg_mzmine.mgf 731.63 10.66 10.66 0 5 1.0 2103-I_30-50_neg_mzmine.mgf 1108.63 9.06 9.06 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 1507.24 18.8 18.8 0 1 1.0 2103-I_30-50_neg_mzmine.mgf 1121.66 9.16 9.16 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 1149.56 12.58 12.58 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 1151.54 10.39 10.39 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 1261.34 7.14 7.14 0 6 1.0 2103-I_30-50_neg_mzmine.mgf 1449.02 17.85 17.85 0 1 1.0 2103-I_30-50_neg_mzmine.mgf 1494.21 15.53 15.53 0 1 1.0 2103-I_30-50_neg_mzmine.mgf 396.471 26.62 26.62 0 9 2.0 2103-I_30-50_neg_mzmine.mgf 1236.48 19.33 19.33 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 1507.03 1.2 1.2 0 1 1.0 2103-I_30-50_neg_mzmine.mgf 1479.99 16.43 16.43 0 1 1.0 2103-I_30-50_neg_mzmine.mgf 1243.29 11.86 11.86 0 1 1.0 2103-I_30-50_neg_mzmine.mgf 1465.8 15.55 15.55 0 1 1.0 2103-I_30-50_neg_mzmine.mgf 1506.87 18.83 18.83 0 1 1.0 2103-I_30-50_neg_mzmine.mgf 1172.46 20.46 20.46 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 831.434 12.76 12.76 0 8 1.0 2103-I_30-50_neg_mzmine.mgf 1240.03 1.3 1.3 0 11 1.0 2103-I_30-50_neg_mzmine.mgf 1478.83 16.43 16.43 0 1 1.0 2103-I_30-50_neg_mzmine.mgf 908.615 10.59 10.59 0 8 1.0 2103-I_30-50_neg_mzmine.mgf 775.552 16.68 16.68 0 3 1.0 2103-I_30-50_neg_mzmine.mgf 1229.28 11.84 11.84 0 6 1.0 2103-I_30-50_neg_mzmine.mgf 1510.98 16.19 16.19 0 1 2.0 2103-I_30-50_neg_mzmine.mgf 1491.97 18.24 18.24 0 2 1.0 2103-I_30-50_neg_mzmine.mgf 1201.53 11.93 11.93 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 1107.55 9.07 9.07 0 4 5.0 2103-I_30-50_neg_mzmine.mgf 1173.64 12.14 12.14 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 856.509 1.19 1.19 0 7 1.0 2103-I_30-50_neg_mzmine.mgf 1150.55 12.51 12.51 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 1218.58 7.15 7.15 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 829.438 2.72 2.72 0 8 1.0 2103-I_30-50_neg_mzmine.mgf 1022.84 8.2 8.2 0 1 1.0 2103-I_30-50_neg_mzmine.mgf 1219.62 7.18 7.18 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 436.505 27.5 27.5 0 9 1.0 2103-I_30-50_neg_mzmine.mgf 1138.52 18.81 18.81 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 1153.45 10.37 10.37 0 4 3.0 2103-I_30-50_neg_mzmine.mgf 1209.64 8.29 8.29 0 11 1.0 2103-I_30-50_neg_mzmine.mgf 1459.17 17.32 17.32 0 1 1.0 2103-I_30-50_neg_mzmine.mgf 1222.56 18.45 18.45 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 795.421 10.64 10.64 0 8 1.0 2103-I_30-50_neg_mzmine.mgf 1092.54 17.6 17.6 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 1239.03 9.48 9.48 0 1 1.0 2103-I_30-50_neg_mzmine.mgf 1190.52 11.86 11.86 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 1220.8 10.95 10.95 0 1 1.0 2103-I_30-50_neg_mzmine.mgf 1496.02 17.85 17.85 0 1 1.0 2103-I_30-50_neg_mzmine.mgf 1187.53 11.86 11.86 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 1110.66 9.06 9.06 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 1264.01 19.08 19.08 0 1 1.0 2103-I_30-50_neg_mzmine.mgf 1227.49 15.44 15.44 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 1328.91 14.52 14.52 0 1 1.0 2103-I_30-50_neg_mzmine.mgf 1137.83 4.26 4.26 0 4 2.0 2103-I_30-50_neg_mzmine.mgf 1217.48 7.17 7.17 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 1136.5 18.75 18.75 0 4 1.0 2103-I_30-50_neg_mzmine.mgf 745.658 12.74 12.74 0 5 1.0 2103-I_30-50_neg_mzmine.mgf 761.509 14.78 14.78 0 3 1.0 2103-I_30-50_neg_mzmine.mgf 1494.01 17.87 17.87 0 1 1.0 2103-I_30-50_neg_mzmine.mgf 809.465 12.79 12.79 0 8 1.0 2103-I_30-50_neg_mzmine.mgf 1239.51 7.08 7.08 0 11 1.0 2103-I_30-50_neg_mzmine.mgf 619.522 26.04 26.04 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 439.123 26.58 26.58 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1028.62 9.04 9.04 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1122.0 7.72 7.72 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 339.178 24.53 24.53 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1249.42 15.37 15.37 0 -1 2.0 2103-I_30-50_neg_mzmine.mgf 315.157 24.5 24.5 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 333.0 24.78 24.78 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 948.483 10.62 10.62 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 677.589 1.86 1.86 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 490.949 24.85 24.85 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1509.15 17.24 17.24 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 432.865 26.41 26.41 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 633.602 26.69 26.69 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1234.26 19.34 19.34 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 601.265 26.85 26.85 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1509.96 1.26 1.26 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 361.397 4.09 4.09 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 396.941 24.65 24.65 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 790.826 29.03 29.03 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1206.54 14.15 14.15 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1258.19 10.98 10.98 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 814.79 29.76 29.76 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1258.84 10.95 10.95 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 751.514 28.92 28.92 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1192.63 20.38 20.38 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1194.37 20.45 20.45 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 390.613 25.84 25.84 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1447.81 16.81 16.81 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1256.63 10.99 10.99 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 760.714 24.7 24.7 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 438.619 27.76 27.76 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 631.192 26.96 26.96 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 790.415 24.52 24.52 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 713.589 1.86 1.86 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 786.701 28.26 28.26 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1509.74 17.28 17.28 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1207.35 11.86 11.86 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 903.739 2.12 2.12 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1634.99 16.32 16.32 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 785.499 28.18 28.18 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 760.404 29.54 29.54 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 765.639 28.85 28.85 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 244.184 1.18 1.18 0 -1 2.0 2103-I_30-50_neg_mzmine.mgf 477.21 12.82 12.82 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 367.234 26.62 26.62 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 939.786 2.11 2.11 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 484.867 24.98 24.98 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1119.79 10.17 10.17 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 504.909 24.76 24.76 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1464.92 15.5 15.5 0 -1 2.0 2103-I_30-50_neg_mzmine.mgf 790.929 27.1 27.1 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1651.28 17.56 17.56 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1492.62 16.9 16.9 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 519.21 1.09 1.09 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 377.203 1.3 1.3 0 -1 sucrose OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates 1.0 2103-I_30-50_neg_mzmine.mgf 487.121 24.69 24.69 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 823.534 24.86 24.86 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1537.74 17.82 17.82 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 637.141 26.51 26.51 0 -1 2.0 2103-I_30-50_neg_mzmine.mgf 327.343 24.52 24.52 0 -1 2.0 2103-I_30-50_neg_mzmine.mgf 866.805 20.03 20.03 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 679.45 26.76 26.76 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1095.63 17.61 17.61 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 449.341 28.85 28.85 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 1219.22 23.78 23.78 0 -1 1.0 2103-I_30-50_neg_mzmine.mgf 387.217 1.26 1.26 0 -1 lactitol OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Saccharides Disaccharides Carbohydrates -25.982 -25 0.7846 0 13 11 9 -14.052 -14 0.9048 0 13 16 9 -30.004 -30 0.7631 0 102 114 6 -2.054 -2 0.8356 0 102 100 6 -0.168 0 0.7627 0 49 50 7 -15.095 -15 0.8907 0 49 53 7 -45.213 -45 0.7992 0 49 57 7 -28.044 -28 0.9295 0 14 11 9 -0.926 0 0.8825 0 118 117 1 -20.226 -20 0.7315 0 108 115 1 -253.336 -253 0.7246 0 108 131 1 -21.879 -21 0.7859 0 108 97 1 -0.611 0 0.84 0 108 109 1 -206.336 -206 0.7132 0 108 120 1 -14.927 -14 0.825 0 50 53 7 -110.803 -110 0.8549 0 68 94 4 -109.696 -109 0.8618 0 68 93 4 -13.878 -13 0.9327 0 68 72 4 -41.782 -41 0.8715 0 68 78 4 -15.243 -15 0.903 0 68 65 4 -30.05 -30 0.9395 0 68 75 4 -3.131 -3 0.9269 0 92 94 4 -2.024 -2 0.922 0 92 93 4 -78.956 -78 0.9311 0 92 74 4 -93.794 -93 0.9173 0 92 72 4 -63.914 -63 0.9657 0 92 80 4 -107.903 -107 0.9523 0 92 67 4 -12.043 -12 0.9343 0 92 99 4 -14.163 -14 0.9152 0 92 101 4 -127.08 -127 0.7493 0 140 126 2 -1.036 -1 0.8097 0 140 141 2 -42.105 -42 0.7263 0 115 97 1 -19.615 -19 0.7416 0 115 109 1 -128.116 -128 0.7379 0 141 126 2 -11.032 -11 0.9103 0 101 94 4 -28.085 -28 0.9286 0 101 88 4 -12.139 -12 0.9108 0 101 93 4 -86.038 -86 0.9303 0 101 77 4 -57.153 -57 0.948 0 101 82 4 -122.066 -122 0.9271 0 101 67 4 -55.974 -55 0.9228 0 101 83 4 -76.169 -76 0.9403 0 101 81 4 -137.078 -137 0.9142 0 101 65 4 -57.953 -57 0.9412 0 77 88 4 -73.899 -73 0.9267 0 77 93 4 -36.028 -36 0.9378 0 77 67 4 -28.885 -28 0.9541 0 77 82 4 -30.064 -30 0.9202 0 77 83 4 -43.948 -43 0.9115 0 77 84 4 -30.118 -30 0.8029 0 53 57 7 -13.055 -13 0.814 0 128 125 1 -14.212 -14 0.8563 0 128 124 1 -0.966 0 0.8928 0 128 129 1 -44.025 -44 0.8527 0 128 120 1 -27.239 -27 0.765 0 128 123 1 -1.163 -1 0.7889 0 128 130 1 -2.975 -2 0.7954 0 128 131 1 -13.825 -13 0.7765 0 128 132 1 -13.986 -13 0.7945 0 128 133 1 -14.195 -14 0.7774 0 128 134 1 -14.024 -14 0.8717 0 56 54 8 -14.028 -14 0.7751 0 34 35 5 -2.033 -2 0.7744 0 69 70 4 -13.229 -13 0.7474 0 134 129 1 -58.22 -58 0.7722 0 134 120 1 -0.209 0 0.7841 0 134 133 1 -13.032 -13 0.7637 0 134 130 1 -29.121 -29 0.9482 0 72 65 4 -14.109 -14 0.9498 0 72 67 4 -16.172 -16 0.9117 0 72 75 4 -27.904 -27 0.9224 0 72 78 4 -29.88 -29 0.9281 0 72 80 4 -51.983 -51 0.9299 0 72 83 4 -42.013 -42 0.9703 0 78 67 4 -57.025 -57 0.9611 0 78 65 4 -37.963 -37 0.9198 0 78 84 4 -77.933 -77 0.942 0 78 99 4 -20.924 -20 0.9339 0 80 82 4 -43.989 -43 0.9509 0 80 67 4 -1.908 -1 0.9404 0 80 81 4 -426.183 -426 0.7203 0 120 63 1 -228.215 -228 0.8564 0 120 97 1 -58.011 -58 0.7246 0 120 133 1 -14.218 -14 0.7117 0 130 125 1 -0.197 0 0.7963 0 130 129 1 -165.3 -165 0.7066 0 130 117 1 -16.77 -16 0.7076 0 130 138 1 -1.812 -1 0.7458 0 130 131 1 -12.823 -12 0.7237 0 130 133 1 -48.956 -48 0.9511 0 104 84 4 -16.861 -16 0.8642 0 104 96 4 -27.041 -27 0.7054 0 133 125 1 -47.857 -47 0.7143 0 133 121 1 -13.02 -13 0.7937 0 133 129 1 -259.185 -259 0.7219 0 125 97 1 -14.184 -14 0.771 0 125 123 1 -1.157 -1 0.8171 0 125 124 1 -14.021 -14 0.8465 0 125 129 1 -16.03 -16 0.7567 0 125 131 1 -4.268 -4 0.7078 0 109 105 1 -13.027 -13 0.707 0 123 124 1 -28.205 -28 0.7752 0 123 129 1 -12.859 -12 0.7487 0 132 129 1 -46.121 -46 0.9347 0 82 94 4 -29.068 -29 0.9591 0 82 88 4 -45.014 -45 0.951 0 82 93 4 -79.925 -79 0.9528 0 82 65 4 -64.913 -64 0.947 0 82 67 4 -33.946 -33 0.9618 0 82 76 4 -19.016 -19 0.9621 0 82 81 4 -77.181 -77 0.8241 0 55 60 8 -21.969 -21 0.8637 0 55 48 8 -36.013 -36 0.858 0 55 47 8 -0.525 0 0.7762 0 107 106 11 -258.028 -258 0.7205 0 124 97 1 -15.178 -15 0.84 0 124 129 1 -17.187 -17 0.7797 0 124 131 1 -113.194 -113 0.8262 0 60 47 8 -99.15 -99 0.8198 0 60 48 8 -14.043 -14 0.854 0 41 39 3 -51.804 -51 0.7199 0 138 121 1 -271.951 -271 0.778 0 138 105 1 -182.07 -182 0.865 0 138 117 1 -14.958 -14 0.7601 0 138 131 1 -63.014 -63 0.9475 0 88 76 4 -48.084 -48 0.9412 0 88 81 4 -27.889 -27 0.9289 0 88 83 4 -15.946 -15 0.9371 0 88 93 4 -18.09 -18 0.9211 0 88 96 4 -21.028 -21 0.9558 0 88 98 4 -15.012 -15 0.9754 0 67 65 4 -43.001 -43 0.9297 0 67 79 4 -119.946 -119 0.9331 0 67 99 4 -44.942 -44 0.9161 0 83 94 4 -35.125 -35 0.9313 0 83 76 4 -13.884 -13 0.9085 0 83 84 4 -45.979 -45 0.9427 0 83 96 4 -58.013 -58 0.9246 0 79 65 4 -80.753 -80 0.8279 0 94 75 4 -31.058 -31 0.9599 0 94 84 4 -28.067 -28 0.8697 0 94 85 4 -1.037 -1 0.9345 0 94 96 4 -19.973 -19 0.8281 0 54 48 8 -34.017 -34 0.7615 0 54 47 8 -29.104 -29 0.9262 0 96 85 4 -66.174 -66 0.9155 0 96 81 4 -14.93 -14 0.9439 0 76 81 4 -49.009 -49 0.9098 0 76 84 4 -64.03 -64 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0.9439 0 76 81 4 -49.009 -49 0.9098 0 76 84 4 -64.03 -64 0.9347 0 81 93 4 -60.909 -60 0.92 0 81 65 4 -34.079 -34 0.9251 0 81 84 4 -29.87 -29 0.7209 0 91 106 11 -220.147 -220 0.7346 0 121 105 1 -34.837 -34 0.7512 0 121 129 1 -36.846 -36 0.7253 0 121 131 1 -14.044 -14 0.9569 0 47 48 8 -24.983 -24 0.7577 0 105 116 1 -256.993 -256 0.762 0 105 131 1 -26.96 -26 0.8561 0 85 93 4 -79.857 -79 0.9006 0 85 70 4 -43.205 -43 0.7651 0 97 116 1 -2.009 -2 0.7992 0 131 129 1 -167.112 -167 0.7642 0 131 117 1 nf_output/networking/clustersummary_with_network.tsv0000644000000000000000000004507515005463703022445 0ustar rootrootcluster index number of spectra parent mass precursor charge precursor mass sum(precursor intensity) RTMean ATTRIBUTE_PERFILEGROUPING:GNPSGROUP:2103-I_30-50_neg_mzmine.mgf ATTRIBUTE_PERFILEGROUPING 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 1 1 244.184 0 244.184 0 1.18105 1 2103-I_30-50_neg_mzmine.mgf -1 2 2 315.157 0 315.157 0 24.503666666666668 2 2103-I_30-50_neg_mzmine.mgf -1 3 2 327.343 0 327.343 0 24.51775 2 2103-I_30-50_neg_mzmine.mgf -1 4 1 333.0 0 333.0 0 24.776166666666665 1 2103-I_30-50_neg_mzmine.mgf -1 5 1 339.178 0 339.178 0 24.52983333333333 1 2103-I_30-50_neg_mzmine.mgf -1 6 1 361.397 0 361.397 0 4.085383333333334 1 2103-I_30-50_neg_mzmine.mgf -1 7 1 367.234 0 367.234 0 26.62333333333333 1 2103-I_30-50_neg_mzmine.mgf -1 8 1 377.203 0 377.203 0 1.30375 1 2103-I_30-50_neg_mzmine.mgf -1 CCMSLIB00012867704 8.0 specs_ms.mgf MSNLIB-NEGATIVE.mgf 0.817619 993.115 0.0 310.286 7.0 0.117004 377.203 0.0 temp/specs_ms.mgf8 1.0 sucrose ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+Cl]- 377.086 342.116 -1.0 OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 CZMRCDWAGMRECN-UGDNZRGBSA-N 1.0 Negative MSNLIB-NEGATIVE 377.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O11 CZMRCDWAGMRECN-UGDNZRGBSA-N CZMRCDWAGMRECN Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012867704 9 1 387.217 0 387.217 0 1.259016666666667 1 2103-I_30-50_neg_mzmine.mgf -1 CCMSLIB00012305149 9.0 specs_ms.mgf MSNLIB-NEGATIVE.mgf 0.77075 1000.0 0.0 4916.08 6.0 1.91299 387.217 0.0 temp/specs_ms.mgf9 1.0 lactitol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+FA]- 389.13 344.132 1.0 OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 VQHSOMBJVWLPSR-JVCRWLNRSA-N 1.0 Negative MSNLIB-NEGATIVE 389.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24O11 VQHSOMBJVWLPSR-JVCRWLNRSA-N VQHSOMBJVWLPSR Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012305149 10 1 390.613 0 390.613 0 25.836 1 2103-I_30-50_neg_mzmine.mgf -1 11 1 396.471 0 396.471 0 26.62333333333333 1 2103-I_30-50_neg_mzmine.mgf 9 12 1 396.941 0 396.941 0 24.646666666666665 1 2103-I_30-50_neg_mzmine.mgf -1 13 1 422.453 0 422.453 0 27.066333333333333 1 2103-I_30-50_neg_mzmine.mgf 9 14 2 424.515 0 424.515 0 27.32675 2 2103-I_30-50_neg_mzmine.mgf 9 15 1 432.865 0 432.865 0 26.4135 1 2103-I_30-50_neg_mzmine.mgf -1 16 1 436.505 0 436.505 0 27.498 1 2103-I_30-50_neg_mzmine.mgf 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nf_output/GNPS-PRESTWICKPHYTOCHEM.mgf.tsv0000644000000000000000000000000115005462503016475 0ustar rootroot nf_output/GNPS-NIST14-MATCHES.mgf.tsv0000644000000000000000000000000115005462647015656 0ustar rootroot nf_output/MIADB.mgf.tsv0000644000000000000000000000000115005463001013702 0ustar rootroot nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf.tsv0000644000000000000000000000000115005463424017577 0ustar rootroot nf_output/clustering/0000755000000000000000000000000015005462337013763 5ustar rootrootnf_output/clustering/featuretable_reformatted_spectrumcount.csv0000644000000000000000000000774315005462337024545 0ustar rootrootrow ID,row m/z,row retention time,2103-I_30-50_neg_mzmine.mgf Peak area 1,244.184,1.18105,1 2,315.16150000000005,24.503666666666668,2 3,327.3345,24.51775,2 4,333.0,24.776166666666665,1 5,339.178,24.52983333333333,1 6,361.397,4.085383333333334,1 7,367.234,26.62333333333333,1 8,377.203,1.30375,1 9,387.217,1.259016666666667,1 10,390.613,25.836,1 11,396.471,26.62333333333333,1 12,396.941,24.646666666666665,1 13,422.453,27.066333333333333,1 14,424.5135,27.32675,2 15,432.865,26.4135,1 16,436.505,27.498,1 17,438.619,27.758,1 18,439.123,26.5775,1 19,449.341,28.8495,1 20,477.2015,12.815275,2 21,484.867,24.975166666666667,1 22,487.121,24.68616666666667,1 23,490.949,24.85333333333333,1 24,504.909,24.75933333333333,1 25,519.21,1.0881333333333332,1 26,601.265,26.853,1 27,619.522,26.0385,1 28,631.192,26.965,1 29,633.602,26.69233333333333,1 30,637.141,26.5115,1 31,677.589,1.8608,1 32,679.45,26.757,1 33,713.589,1.8608,1 34,731.63,10.659516666666669,1 35,745.658,12.737333333333334,1 36,751.514,28.924,1 37,760.404,29.5405,1 38,760.714,24.70283333333333,1 39,761.509,14.7817,1 40,765.639,28.8495,1 41,775.552,16.6825,1 42,785.499,28.17933333333333,1 43,786.701,28.261666666666667,1 44,790.415,24.521666666666665,1 45,790.913,27.10008333333333,2 46,790.826,29.032666666666668,1 47,795.421,10.6424,1 48,809.465,12.788766666666668,1 49,811.296,17.5675,1 50,811.464,20.441666666666663,1 51,814.79,29.756666666666668,1 52,823.534,24.864833333333333,1 53,826.3615,10.42825,2 54,829.438,2.72265,1 55,831.434,12.763133333333334,1 56,843.462,3.251183333333333,1 57,856.509,1.18925,1 58,866.798,20.027625,2 59,903.739,2.11955,1 60,908.615,10.593233333333334,1 61,939.786,2.1110333333333333,1 62,948.483,10.618616666666666,1 63,1022.84,8.19975,1 64,1028.62,9.043766666666668,1 65,1092.54,17.597666666666665,1 66,1095.63,17.613166666666665,1 67,1107.55,9.070116666666667,1 68,1107.78,11.79375,1 69,1108.63,9.06145,1 70,1110.66,9.06145,1 71,1119.79,10.172166666666667,1 72,1121.66,9.15835,1 73,1122.0,7.721833333333333,1 74,1136.5,18.752333333333336,1 75,1137.83,4.2558,1 76,1138.52,18.81383333333333,1 77,1143.58,11.280333333333337,1 78,1149.56,12.576716666666666,1 79,1150.55,12.514666666666669,1 80,1151.54,10.393949999999998,1 81,1153.45,10.3683,1 82,1172.46,20.462666666666667,1 83,1173.622,12.13501,5 84,1187.53,11.857033333333334,1 85,1190.52,11.857033333333334,1 86,1192.63,20.3795,1 87,1194.37,20.450666666666667,1 88,1201.53,11.9342,1 89,1206.54,14.1544,1 90,1207.35,11.857033333333334,1 91,1209.7066666666667,8.286527777777778,3 92,1215.45,7.168833333333334,1 93,1217.4850000000001,7.172216666666667,2 94,1218.58,7.15345,1 95,1219.22,23.779666666666667,1 96,1219.62,7.1756,1 97,1220.8,10.95445,1 98,1222.56,18.452333333333332,1 99,1227.5,15.436033333333334,1 100,1229.28,11.838916666666668,1 101,1229.61,15.41715,1 102,1231.335,11.838875,2 103,1234.26,19.3415,1 104,1236.4650000000001,19.328666666666663,2 105,1239.03,9.4827,1 106,1239.51,7.083616666666667,1 107,1240.03,1.2955833333333333,1 108,1242.68,10.999783333333331,1 109,1243.29,11.857033333333334,1 110,1249.42,15.368916666666667,1 111,1256.63,10.990683333333331,1 112,1258.19,10.981599999999998,1 113,1258.84,10.945383333333332,1 114,1261.34,7.137616666666667,1 115,1262.91,19.0675,1 116,1264.01,19.079833333333333,1 117,1328.91,14.518400000000002,1 118,1329.83,14.515033333333331,1 119,1447.81,16.806,1 120,1449.02,17.85,1 121,1459.17,17.317,1 122,1464.92,15.503416666666668,1 123,1465.8,15.550766666666668,1 124,1478.83,16.430166666666665,1 125,1479.99,16.430166666666665,1 126,1491.995,18.242333333333335,2 127,1492.62,16.895833333333332,1 128,1493.1899999999998,17.575222222222223,3 129,1494.01,17.868833333333335,1 130,1494.21,15.53185,1 131,1496.02,17.85,1 132,1506.87,18.830666666666666,1 133,1507.03,1.19755,1 134,1507.24,18.801,1 135,1509.15,17.2395,1 136,1509.74,17.277833333333334,1 137,1509.96,1.259016666666667,1 138,1510.98,16.18531666666667,1 139,1537.74,17.82133333333333,1 140,1619.05,16.636183333333335,1 141,1620.09,17.418499999999998,1 142,1634.99,16.31775,1 143,1651.28,17.564166666666665,1 nf_output/clustering/featuretable_reformatted_presence.csv0000644000000000000000000000774315005462337023436 0ustar rootrootrow ID,row m/z,row retention time,2103-I_30-50_neg_mzmine.mgf Peak area 1,244.184,1.18105,1 2,315.16150000000005,24.503666666666668,1 3,327.3345,24.51775,1 4,333.0,24.776166666666665,1 5,339.178,24.52983333333333,1 6,361.397,4.085383333333334,1 7,367.234,26.62333333333333,1 8,377.203,1.30375,1 9,387.217,1.259016666666667,1 10,390.613,25.836,1 11,396.471,26.62333333333333,1 12,396.941,24.646666666666665,1 13,422.453,27.066333333333333,1 14,424.5135,27.32675,1 15,432.865,26.4135,1 16,436.505,27.498,1 17,438.619,27.758,1 18,439.123,26.5775,1 19,449.341,28.8495,1 20,477.2015,12.815275,1 21,484.867,24.975166666666667,1 22,487.121,24.68616666666667,1 23,490.949,24.85333333333333,1 24,504.909,24.75933333333333,1 25,519.21,1.0881333333333332,1 26,601.265,26.853,1 27,619.522,26.0385,1 28,631.192,26.965,1 29,633.602,26.69233333333333,1 30,637.141,26.5115,1 31,677.589,1.8608,1 32,679.45,26.757,1 33,713.589,1.8608,1 34,731.63,10.659516666666669,1 35,745.658,12.737333333333334,1 36,751.514,28.924,1 37,760.404,29.5405,1 38,760.714,24.70283333333333,1 39,761.509,14.7817,1 40,765.639,28.8495,1 41,775.552,16.6825,1 42,785.499,28.17933333333333,1 43,786.701,28.261666666666667,1 44,790.415,24.521666666666665,1 45,790.913,27.10008333333333,1 46,790.826,29.032666666666668,1 47,795.421,10.6424,1 48,809.465,12.788766666666668,1 49,811.296,17.5675,1 50,811.464,20.441666666666663,1 51,814.79,29.756666666666668,1 52,823.534,24.864833333333333,1 53,826.3615,10.42825,1 54,829.438,2.72265,1 55,831.434,12.763133333333334,1 56,843.462,3.251183333333333,1 57,856.509,1.18925,1 58,866.798,20.027625,1 59,903.739,2.11955,1 60,908.615,10.593233333333334,1 61,939.786,2.1110333333333333,1 62,948.483,10.618616666666666,1 63,1022.84,8.19975,1 64,1028.62,9.043766666666668,1 65,1092.54,17.597666666666665,1 66,1095.63,17.613166666666665,1 67,1107.55,9.070116666666667,1 68,1107.78,11.79375,1 69,1108.63,9.06145,1 70,1110.66,9.06145,1 71,1119.79,10.172166666666667,1 72,1121.66,9.15835,1 73,1122.0,7.721833333333333,1 74,1136.5,18.752333333333336,1 75,1137.83,4.2558,1 76,1138.52,18.81383333333333,1 77,1143.58,11.280333333333337,1 78,1149.56,12.576716666666666,1 79,1150.55,12.514666666666669,1 80,1151.54,10.393949999999998,1 81,1153.45,10.3683,1 82,1172.46,20.462666666666667,1 83,1173.622,12.13501,1 84,1187.53,11.857033333333334,1 85,1190.52,11.857033333333334,1 86,1192.63,20.3795,1 87,1194.37,20.450666666666667,1 88,1201.53,11.9342,1 89,1206.54,14.1544,1 90,1207.35,11.857033333333334,1 91,1209.7066666666667,8.286527777777778,1 92,1215.45,7.168833333333334,1 93,1217.4850000000001,7.172216666666667,1 94,1218.58,7.15345,1 95,1219.22,23.779666666666667,1 96,1219.62,7.1756,1 97,1220.8,10.95445,1 98,1222.56,18.452333333333332,1 99,1227.5,15.436033333333334,1 100,1229.28,11.838916666666668,1 101,1229.61,15.41715,1 102,1231.335,11.838875,1 103,1234.26,19.3415,1 104,1236.4650000000001,19.328666666666663,1 105,1239.03,9.4827,1 106,1239.51,7.083616666666667,1 107,1240.03,1.2955833333333333,1 108,1242.68,10.999783333333331,1 109,1243.29,11.857033333333334,1 110,1249.42,15.368916666666667,1 111,1256.63,10.990683333333331,1 112,1258.19,10.981599999999998,1 113,1258.84,10.945383333333332,1 114,1261.34,7.137616666666667,1 115,1262.91,19.0675,1 116,1264.01,19.079833333333333,1 117,1328.91,14.518400000000002,1 118,1329.83,14.515033333333331,1 119,1447.81,16.806,1 120,1449.02,17.85,1 121,1459.17,17.317,1 122,1464.92,15.503416666666668,1 123,1465.8,15.550766666666668,1 124,1478.83,16.430166666666665,1 125,1479.99,16.430166666666665,1 126,1491.995,18.242333333333335,1 127,1492.62,16.895833333333332,1 128,1493.1899999999998,17.575222222222223,1 129,1494.01,17.868833333333335,1 130,1494.21,15.53185,1 131,1496.02,17.85,1 132,1506.87,18.830666666666666,1 133,1507.03,1.19755,1 134,1507.24,18.801,1 135,1509.15,17.2395,1 136,1509.74,17.277833333333334,1 137,1509.96,1.259016666666667,1 138,1510.98,16.18531666666667,1 139,1537.74,17.82133333333333,1 140,1619.05,16.636183333333335,1 141,1620.09,17.418499999999998,1 142,1634.99,16.31775,1 143,1651.28,17.564166666666665,1 nf_output/clustering/clustersummary.tsv0000644000000000000000000001326415005462205017620 0ustar rootrootcluster index number of spectra parent mass precursor charge precursor mass sum(precursor intensity) RTMean 1 1 244.184 0 244.184 0 1.18105 2 2 315.157 0 315.157 0 24.503666666666668 3 2 327.343 0 327.343 0 24.51775 4 1 333.0 0 333.0 0 24.776166666666665 5 1 339.178 0 339.178 0 24.529833333333332 6 1 361.397 0 361.397 0 4.085383333333334 7 1 367.234 0 367.234 0 26.623333333333335 8 1 377.203 0 377.203 0 1.30375 9 1 387.217 0 387.217 0 1.2590166666666667 10 1 390.613 0 390.613 0 25.836000000000002 11 1 396.471 0 396.471 0 26.623333333333335 12 1 396.941 0 396.941 0 24.646666666666665 13 1 422.453 0 422.453 0 27.066333333333333 14 2 424.515 0 424.515 0 27.32675 15 1 432.865 0 432.865 0 26.4135 16 1 436.505 0 436.505 0 27.498 17 1 438.619 0 438.619 0 27.758 18 1 439.123 0 439.123 0 26.5775 19 1 449.341 0 449.341 0 28.8495 20 2 477.21 0 477.21 0 12.815275 21 1 484.867 0 484.867 0 24.975166666666667 22 1 487.121 0 487.121 0 24.68616666666667 23 1 490.949 0 490.949 0 24.853333333333335 24 1 504.909 0 504.909 0 24.759333333333334 25 1 519.21 0 519.21 0 1.0881333333333332 26 1 601.265 0 601.265 0 26.853 27 1 619.522 0 619.522 0 26.0385 28 1 631.192 0 631.192 0 26.965 29 1 633.602 0 633.602 0 26.692333333333334 30 1 637.141 0 637.141 0 26.5115 31 1 677.589 0 677.589 0 1.8608 32 1 679.45 0 679.45 0 26.757 33 1 713.589 0 713.589 0 1.8608 34 1 731.63 0 731.63 0 10.659516666666667 35 1 745.658 0 745.658 0 12.737333333333334 36 1 751.514 0 751.514 0 28.924 37 1 760.404 0 760.404 0 29.5405 38 1 760.714 0 760.714 0 24.702833333333334 39 1 761.509 0 761.509 0 14.7817 40 1 765.639 0 765.639 0 28.8495 41 1 775.552 0 775.552 0 16.6825 42 1 785.499 0 785.499 0 28.179333333333332 43 1 786.701 0 786.701 0 28.261666666666667 44 1 790.415 0 790.415 0 24.521666666666665 45 2 790.929 0 790.929 0 27.100083333333334 46 1 790.826 0 790.826 0 29.032666666666668 47 1 795.421 0 795.421 0 10.6424 48 1 809.465 0 809.465 0 12.788766666666668 49 1 811.296 0 811.296 0 17.5675 50 1 811.464 0 811.464 0 20.441666666666666 51 1 814.79 0 814.79 0 29.756666666666668 52 1 823.534 0 823.534 0 24.864833333333333 53 2 826.391 0 826.391 0 10.42825 54 1 829.438 0 829.438 0 2.7226500000000002 55 1 831.434 0 831.434 0 12.763133333333334 56 1 843.462 0 843.462 0 3.251183333333333 57 1 856.509 0 856.509 0 1.1892500000000001 58 2 866.805 0 866.805 0 20.027625 59 1 903.739 0 903.739 0 2.11955 60 1 908.615 0 908.615 0 10.593233333333334 61 1 939.786 0 939.786 0 2.1110333333333333 62 1 948.483 0 948.483 0 10.618616666666666 63 1 1022.84 0 1022.84 0 8.19975 64 1 1028.62 0 1028.62 0 9.043766666666667 65 1 1092.54 0 1092.54 0 17.597666666666665 66 1 1095.63 0 1095.63 0 17.613166666666665 67 1 1107.55 0 1107.55 0 9.070116666666667 68 1 1107.78 0 1107.78 0 11.79375 69 1 1108.63 0 1108.63 0 9.06145 70 1 1110.66 0 1110.66 0 9.06145 71 1 1119.79 0 1119.79 0 10.172166666666667 72 1 1121.66 0 1121.66 0 9.15835 73 1 1122.0 0 1122.0 0 7.7218333333333335 74 1 1136.5 0 1136.5 0 18.752333333333336 75 1 1137.83 0 1137.83 0 4.2558 76 1 1138.52 0 1138.52 0 18.81383333333333 77 1 1143.58 0 1143.58 0 11.280333333333335 78 1 1149.56 0 1149.56 0 12.576716666666666 79 1 1150.55 0 1150.55 0 12.514666666666667 80 1 1151.54 0 1151.54 0 10.393949999999998 81 1 1153.45 0 1153.45 0 10.3683 82 1 1172.46 0 1172.46 0 20.462666666666667 83 5 1173.64 0 1173.64 0 12.13501 84 1 1187.53 0 1187.53 0 11.857033333333334 85 1 1190.52 0 1190.52 0 11.857033333333334 86 1 1192.63 0 1192.63 0 20.3795 87 1 1194.37 0 1194.37 0 20.450666666666667 88 1 1201.53 0 1201.53 0 11.9342 89 1 1206.54 0 1206.54 0 14.1544 90 1 1207.35 0 1207.35 0 11.857033333333334 91 3 1209.64 0 1209.64 0 8.286527777777778 92 1 1215.45 0 1215.45 0 7.168833333333334 93 2 1217.48 0 1217.48 0 7.172216666666667 94 1 1218.58 0 1218.58 0 7.15345 95 1 1219.22 0 1219.22 0 23.779666666666667 96 1 1219.62 0 1219.62 0 7.1756 97 1 1220.8 0 1220.8 0 10.954450000000001 98 1 1222.56 0 1222.56 0 18.452333333333335 99 1 1227.49 0 1227.49 0 15.436033333333334 100 1 1229.28 0 1229.28 0 11.838916666666668 101 1 1229.61 0 1229.61 0 15.41715 102 2 1231.33 0 1231.33 0 11.838875 103 1 1234.26 0 1234.26 0 19.3415 104 2 1236.48 0 1236.48 0 19.328666666666667 105 1 1239.03 0 1239.03 0 9.4827 106 1 1239.51 0 1239.51 0 7.083616666666667 107 1 1240.03 0 1240.03 0 1.2955833333333333 108 1 1242.68 0 1242.68 0 10.999783333333333 109 1 1243.29 0 1243.29 0 11.857033333333334 110 1 1249.42 0 1249.42 0 15.368916666666667 111 1 1256.63 0 1256.63 0 10.990683333333333 112 1 1258.19 0 1258.19 0 10.981599999999998 113 1 1258.84 0 1258.84 0 10.945383333333332 114 1 1261.34 0 1261.34 0 7.137616666666667 115 1 1262.91 0 1262.91 0 19.0675 116 1 1264.01 0 1264.01 0 19.079833333333333 117 1 1328.91 0 1328.91 0 14.518400000000002 118 1 1329.83 0 1329.83 0 14.515033333333333 119 1 1447.81 0 1447.81 0 16.806 120 1 1449.02 0 1449.02 0 17.85 121 1 1459.17 0 1459.17 0 17.317 122 1 1464.92 0 1464.92 0 15.503416666666668 123 1 1465.8 0 1465.8 0 15.550766666666668 124 1 1478.83 0 1478.83 0 16.430166666666665 125 1 1479.99 0 1479.99 0 16.430166666666665 126 2 1491.97 0 1491.97 0 18.242333333333335 127 1 1492.62 0 1492.62 0 16.895833333333332 128 3 1493.04 0 1493.04 0 17.575222222222223 129 1 1494.01 0 1494.01 0 17.868833333333335 130 1 1494.21 0 1494.21 0 15.531849999999999 131 1 1496.02 0 1496.02 0 17.85 132 1 1506.87 0 1506.87 0 18.830666666666666 133 1 1507.03 0 1507.03 0 1.19755 134 1 1507.24 0 1507.24 0 18.801 135 1 1509.15 0 1509.15 0 17.2395 136 1 1509.74 0 1509.74 0 17.277833333333334 137 1 1509.96 0 1509.96 0 1.2590166666666667 138 1 1510.98 0 1510.98 0 16.18531666666667 139 1 1537.74 0 1537.74 0 17.82133333333333 140 1 1619.05 0 1619.05 0 16.636183333333335 141 1 1620.09 0 1620.09 0 17.418499999999998 142 1 1634.99 0 1634.99 0 16.31775 143 1 1651.28 0 1651.28 0 17.564166666666665 nf_output/clustering/specs_ms.mgf0000644000000000000000000017737515005462205016310 0ustar rootrootBEGIN IONS SCANS=1 PEPMASS=244.18401 CHARGE=0 COLLISION_ENERGY=0.0 118.768997 33.566002 130.964005 88.112 172.638 43.356998 184.147995 47.551998 186.035995 643.356995 190.095001 71.329002 208.171997 72.726997 END IONS BEGIN IONS SCANS=2 PEPMASS=315.15701 CHARGE=0 COLLISION_ENERGY=0.0 142.957001 19.666 152.985992 22.323 169.112 21.792 170.992004 34.548 171.192001 25.205 247.033997 90.355003 268.078003 59.306 275.084015 178.570007 287.134003 62.271 295.001007 1170.463989 296.035004 191.268005 END IONS BEGIN IONS SCANS=3 PEPMASS=327.34299 CHARGE=0 COLLISION_ENERGY=0.0 137.095993 12.654 143.106003 3.349 145.212006 9.21 156.298996 10.857 191.119003 86.287003 212.992996 10.885 226.925003 19.886 229.059998 21.714001 229.725006 33.492001 267.06601 45.713001 283.187988 711.698975 283.411011 685.702026 287.13501 173.914001 298.980988 45.713001 300.145996 112.249001 END IONS BEGIN IONS SCANS=4 PEPMASS=333.0 CHARGE=0 COLLISION_ENERGY=0.0 213.919006 18.801001 237.160995 17.625999 267.063995 82.255997 282.815002 58.754002 292.933014 193.889999 305.210999 99.882004 313.006989 528.789978 END IONS BEGIN IONS SCANS=5 PEPMASS=339.17801 CHARGE=0 COLLISION_ENERGY=0.0 94.158997 14.558 125.100998 235.162003 184.154999 20.716999 185.205994 20.716999 215.268005 10.078 251.363998 23.516001 268.269989 34.154999 291.053986 41.993 311.100006 134.378006 319.036987 464.726013 END IONS BEGIN IONS SCANS=6 PEPMASS=361.397 CHARGE=0 COLLISION_ENERGY=0.0 186.998993 14.481 191.020004 7.104 206.787003 16.120001 208.171005 355.19101 212.220001 9.563 294.130005 7.104 304.026001 13.661 316.182007 16.120001 318.135986 14.208 343.28299 546.447998 END IONS BEGIN IONS SCANS=7 PEPMASS=367.23401 CHARGE=0 COLLISION_ENERGY=0.0 124.972 12.681 153.214005 39.855 185.091003 15.942 229.018005 11.232 267.325012 21.739 295.234985 30.072001 299.210999 90.580002 307.109985 31.521999 326.894012 152.173996 339.128998 159.419998 347.141998 434.78299 END IONS BEGIN IONS SCANS=8 PEPMASS=377.203 CHARGE=0 COLLISION_ENERGY=0.0 113.175003 1.001 118.841003 1.622 130.807999 1.862 143.067001 10.61 148.955994 2.002 161.089005 220.207001 178.923996 62.057999 215.022995 24.023001 221.207001 8.608 224.160995 1.902 263.091003 15.815 280.984985 54.050999 317.220001 9.809 319.21701 7.607 323.183014 6.606 339.196014 4.805 341.18399 560.526978 END IONS BEGIN IONS SCANS=9 PEPMASS=387.21701 CHARGE=0 COLLISION_ENERGY=0.0 161.080994 3.17 174.134995 0.204 179.104996 2.49 180.095001 0.294 181.057007 0.257 189.955002 0.423 243.238007 0.453 244.955002 0.981 262.403015 0.483 268.796997 1.283 270.987 0.906 319.087006 5.056 327.937012 0.755 335.536011 0.513 341.098999 981.072998 341.881989 0.906 343.345001 0.755 END IONS BEGIN IONS SCANS=10 PEPMASS=390.61301 CHARGE=0 COLLISION_ENERGY=0.0 130.026001 604.395996 131.143005 43.956001 233.190994 49.451 277.378998 33.882999 315.306 30.219999 347.032013 45.787998 363.063995 82.417999 369.891998 109.889999 END IONS BEGIN IONS SCANS=11 PEPMASS=396.47101 CHARGE=0 COLLISION_ENERGY=0.0 139.936996 9.853 158.014999 492.64801 159.091995 55.327999 184.070007 3.107 237.104004 4.775 238.634995 10.611 254.292007 5.457 267.747009 4.32 299.105011 4.623 352.403015 280.431 353.463989 68.971001 356.010986 14.4 357.138 26.527 376.147003 18.948 END IONS BEGIN IONS SCANS=12 PEPMASS=396.94101 CHARGE=0 COLLISION_ENERGY=0.0 179.093994 9.938 201.233994 9.938 221.001007 25.554001 235.181 36.910999 254.886993 9.938 309.222992 21.863001 336.985992 56.785999 349.247986 51.106998 356.934998 124.929001 369.069 85.179001 377.019012 567.859009 END IONS BEGIN IONS SCANS=13 PEPMASS=422.453 CHARGE=0 COLLISION_ENERGY=0.0 184.233002 69.807999 254.367004 9.773 261.220001 13.613 281.204987 18.15 294.990997 6.283 296.963013 9.773 378.438995 593.367981 379.337006 94.240997 382.234985 66.318001 383.078003 48.866001 402.160004 69.807999 END IONS BEGIN IONS SCANS=14 PEPMASS=424.51501 CHARGE=0 COLLISION_ENERGY=0.0 168.393005 37.688999 186.132996 1274.802979 187.192993 154.865005 239.052994 4.538 254.436996 4.538 316.682007 3.999 376.085999 18.153999 380.540985 361.476013 384.019989 15.395 385.105988 25.415001 396.139008 23.992001 404.186005 51.990002 END IONS BEGIN IONS SCANS=15 PEPMASS=432.86499 CHARGE=0 COLLISION_ENERGY=0.0 245.242004 60.056999 332.903992 82.935997 334.265015 51.478001 341.269989 26.691999 373.127014 142.992996 393.183014 209.723999 404.93399 86.749001 406.325989 43.851002 412.945007 295.519989 END IONS BEGIN IONS SCANS=16 PEPMASS=436.505 CHARGE=0 COLLISION_ENERGY=0.0 198.218002 23.855 254.529999 3.817 285.263 6.441 295.492004 13.12 309.320007 5.725 392.404999 787.213989 393.476013 90.649002 410.161011 16.698 416.10199 52.480999 END IONS BEGIN IONS SCANS=17 PEPMASS=438.61899 CHARGE=0 COLLISION_ENERGY=0.0 200.095993 614.077026 201.231995 125.177002 238.910995 7.322 248.195999 3.543 256.584991 9.211 283.388 6.613 349.643005 10.392 374.221985 20.548 394.479004 106.281998 418.958008 73.217003 420.412994 23.618 END IONS BEGIN IONS SCANS=18 PEPMASS=439.12299 CHARGE=0 COLLISION_ENERGY=0.0 273.342987 53.601002 302.054993 15.075 313.016998 15.634 379.187988 61.417999 389.187988 67.001999 399.098999 206.589005 411.356995 100.502998 412.207001 67.001999 419.096008 413.177002 END IONS BEGIN IONS SCANS=19 PEPMASS=449.341 CHARGE=0 COLLISION_ENERGY=0.0 342.376007 251.968994 369.026001 36.220001 381.358002 62.992001 401.148987 137.007996 410.173004 53.542999 421.26001 33.070999 428.815002 425.196991 END IONS BEGIN IONS SCANS=20 PEPMASS=477.20999 CHARGE=0 COLLISION_ENERGY=0.0 216.022995 147.537003 279.32901 35.175999 291.072998 53.298 305.471985 41.571999 309.208008 138.574005 339.277008 57.561001 353.013 79.945999 357.42099 94.870003 387.914001 161.511002 409.292999 508.041992 417.154999 174.785995 420.388 93.804001 430.080994 127.914001 437.102997 165.936005 END IONS BEGIN IONS SCANS=21 PEPMASS=484.867 CHARGE=0 COLLISION_ENERGY=0.0 187.014008 348.342987 318.235992 40.782001 381.256989 28.462 384.998993 12.744 416.846985 33.560001 425.161011 59.473 437.233002 72.217003 445.230011 110.449997 456.131012 37.807999 465.196014 169.923996 465.944 59.473 END IONS BEGIN IONS SCANS=22 PEPMASS=487.121 CHARGE=0 COLLISION_ENERGY=0.0 147.184006 27.083 243.136002 42.708 279.255005 20.833 343.343994 20.833 381.154999 145.832993 401.14801 62.5 439.058014 145.832993 446.997986 166.667007 448.087006 177.082993 460.196991 86.458 466.645996 104.167 END IONS BEGIN IONS SCANS=23 PEPMASS=490.94901 CHARGE=0 COLLISION_ENERGY=0.0 245.033005 26.608 297.130005 34.737999 301.283997 25.129 347.024994 41.389999 373.980011 45.084999 382.061005 43.606998 385.101013 88.692001 411.07901 103.473999 422.084991 71.693001 443.10199 103.473999 451.102997 236.511002 470.286011 155.210999 END IONS BEGIN IONS SCANS=24 PEPMASS=504.909 CHARGE=0 COLLISION_ENERGY=0.0 278.614014 32.653 280.371002 47.959 345.173004 66.327003 376.768005 34.694 386.194 26.531 416.248993 53.061001 425.216003 76.530998 437.325989 101.019997 465.126007 204.082001 477.067993 204.082001 484.002991 153.061005 END IONS BEGIN IONS SCANS=25 PEPMASS=519.21002 CHARGE=0 COLLISION_ENERGY=0.0 334.046997 17.17 410.093994 15.986 413.906006 52.102001 419.194 51.509998 459.178009 106.571999 472.201996 76.969002 478.924988 165.779007 480.285004 58.022999 499.113007 455.890991 END IONS BEGIN IONS SCANS=26 PEPMASS=601.26501 CHARGE=0 COLLISION_ENERGY=0.0 317.700989 94.313004 334.947998 42.995998 396.549011 87.378998 404.213989 24.965 461.981995 80.444 498.362 48.543999 541.231995 152.565994 568.04303 54.091999 572.047974 109.57 581.130005 305.131989 END IONS BEGIN IONS SCANS=27 PEPMASS=619.52197 CHARGE=0 COLLISION_ENERGY=0.0 314.549988 13.471 457.47699 649.762024 493.018005 26.941 495.164001 36.450001 524.244019 27.733999 559.377014 30.903 579.114014 55.467999 580.237976 87.163002 599.195007 72.108002 END IONS BEGIN IONS SCANS=28 PEPMASS=631.19202 CHARGE=0 COLLISION_ENERGY=0.0 262.985992 52.360001 429.132996 41.298 443.022003 24.336 499.972992 21.386 503.303009 33.923 511.166992 88.496002 525.408997 28.761 531.119019 32.448002 565.177979 73.746002 571.122986 72.271004 591.075012 81.121002 611.049988 449.85199 END IONS BEGIN IONS SCANS=29 PEPMASS=633.60199 CHARGE=0 COLLISION_ENERGY=0.0 457.506989 493.02301 491.078003 59.535 508.95401 26.047001 569.442017 34.418999 573.172974 90.233002 587.494019 45.581001 613.218994 213.953003 614.994995 37.209 END IONS BEGIN IONS SCANS=30 PEPMASS=637.14099 CHARGE=0 COLLISION_ENERGY=0.0 228.445007 66.57 325.065002 50.651001 374.873993 115.774002 381.537994 78.148003 397.368011 34.731998 425.406006 37.626999 537.174988 117.221001 542.414001 56.439999 547.375977 173.660995 562.289001 40.521 569.190002 56.439999 593.393982 75.252998 617.151001 96.960999 END IONS BEGIN IONS SCANS=31 PEPMASS=677.58899 CHARGE=0 COLLISION_ENERGY=0.0 225.266998 113.894997 226.056 5.966 291.200012 1.681 309.166992 2.766 323.210999 2.115 336.302002 3.688 367.31601 44.473 368.274994 7.051 371.127014 2.278 433.57901 12.474 434.501007 3.471 451.372986 596.593994 452.432007 86.777 468.363007 5.966 493.712006 5.098 517.591003 6.508 535.45697 8.135 550.525024 17.355 567.64502 4.393 593.598999 43.389 616.112976 4.719 631.03302 5.424 639.028992 5.424 641.208008 7.051 END IONS BEGIN IONS SCANS=32 PEPMASS=679.45001 CHARGE=0 COLLISION_ENERGY=0.0 202.983002 17.013 486.143005 19.534 514.718994 23.313999 527.252014 49.778999 552.896973 43.478001 554.820984 28.355 590.151001 41.588001 611.106018 39.698002 619.132019 88.217003 633.557007 497.795013 659.072021 151.229004 END IONS BEGIN IONS SCANS=33 PEPMASS=713.58899 CHARGE=0 COLLISION_ENERGY=0.0 566.992004 7.804 595.372986 20.219999 596.546997 7.095 607.130005 23.058001 653.031006 13.125 654.080017 19.865 677.536987 815.892029 678.705017 85.137001 683.265015 7.804 END IONS BEGIN IONS SCANS=34 PEPMASS=731.63 CHARGE=0 COLLISION_ENERGY=0.0 220.378998 5.669 233.376007 5.669 307.321991 5.669 336.136993 6.803 348.290985 18.141001 370.216003 28.344999 380.187012 48.186001 381.388 9.354 385.380005 23.525999 413.13501 25.51 414.321991 8.787 479.188995 7.37 481.447998 18.141001 483.194 13.039 494.341003 8.787 524.783997 13.605 550.364014 10.488 552.401978 51.02 601.380005 13.039 602.460999 17.290001 611.624023 24.66 612.344971 10.488 669.526978 138.889008 670.518005 68.027 671.528992 42.516998 687.442993 119.047997 688.578003 257.937012 END IONS BEGIN IONS SCANS=35 PEPMASS=745.65802 CHARGE=0 COLLISION_ENERGY=0.0 219.167007 4.898 250.279999 6.53 257.403992 6.893 258.296997 3.628 287.230011 7.618 329.177002 10.158 331.576996 5.623 364.109985 19.952999 380.328003 72.556 385.333008 23.580999 412.272003 41.720001 413.358002 36.278 414.152008 11.065 472.463013 6.53 493.549988 17.413 495.467987 19.952999 507.321014 11.609 517.19397 15.237 522.598022 10.521 564.237 8.525 566.338013 19.952999 575.351013 8.525 616.379028 9.251 626.323975 12.516 683.572998 117.903 684.508972 25.395 701.541016 165.063995 702.48999 235.806 703.473999 65.300003 END IONS BEGIN IONS SCANS=36 PEPMASS=751.51398 CHARGE=0 COLLISION_ENERGY=0.0 225.001007 32.303001 376.032013 34.175999 509.315002 280.898987 510.710999 12.172 523.421021 407.303009 524.44397 56.18 537.05603 19.195 615.101013 13.109 671.731995 34.644001 690.039001 41.667 705.815979 12.172 731.880981 56.18 END IONS BEGIN IONS SCANS=37 PEPMASS=760.40399 CHARGE=0 COLLISION_ENERGY=0.0 281.335999 124.739998 294.411011 21.83 340.559998 74.844002 372.44101 228.690002 432.622986 39.500999 488.282013 71.725998 624.455994 32.224998 663.078979 50.936001 688.594971 43.659 692.783997 45.737999 700.796997 86.278999 715.518982 43.659 724.942017 89.397003 737.479004 46.778 END IONS BEGIN IONS SCANS=38 PEPMASS=760.71399 CHARGE=0 COLLISION_ENERGY=0.0 255.322006 3.843 271.514008 1.675 281.380005 15.767 308.406006 2.759 336.381989 14.781 345.151001 13.796 354.325012 7.489 372.264008 86.717003 372.881989 3.252 373.569 3.646 394.841003 2.759 435.213013 1.872 450.605011 2.168 467.243988 3.252 488.533997 15.767 494.923004 4.73 506.588989 6.898 548.41803 39.417 549.51001 5.715 580.377991 13.796 584.479004 24.635 601.367981 7.391 613.0 9.164 628.934021 6.208 631.757996 9.854 641.060974 9.854 692.346985 10.84 722.97699 9.263 725.924011 9.46 740.348022 23.65 742.570007 620.812012 END IONS BEGIN IONS SCANS=39 PEPMASS=761.50897 CHARGE=0 COLLISION_ENERGY=0.0 236.470001 3.14 239.936005 2.617 281.466003 2.617 302.210999 6.411 342.354004 9.29 365.428009 32.709999 386.367004 27.476 396.286011 12.168 403.039001 17.009001 410.072998 14.392 411.214996 14.392 429.322998 24.858999 445.885986 12.037 481.522003 11.514 495.329987 274.760986 496.132996 14.392 496.783997 10.598 522.320007 18.316999 542.330017 14.392 566.366028 248.593994 567.289001 23.551001 611.508972 13.084 615.27301 12.953 642.76001 8.112 674.492004 17.009001 700.669983 31.400999 717.570007 30.093 718.518982 66.727997 719.684021 14.392 END IONS BEGIN IONS SCANS=40 PEPMASS=765.63898 CHARGE=0 COLLISION_ENERGY=0.0 224.959 30.414 226.042999 10.138 413.167999 3.852 509.378998 263.584991 510.265991 46.633999 514.966003 12.976 523.398987 18.045 537.338989 466.34201 538.354004 91.240997 653.992981 7.908 676.229004 9.935 681.080994 15.815 725.067017 11.354 744.617004 4.866 745.393982 6.894 END IONS BEGIN IONS SCANS=41 PEPMASS=775.552 CHARGE=0 COLLISION_ENERGY=0.0 250.169998 3.177 253.345001 5.099 261.13501 4.138 317.507996 2.882 318.337006 3.03 320.173004 3.695 323.079987 16.995001 356.389008 5.911 364.029999 6.577 379.321991 13.301 400.419006 9.606 410.446014 8.128 425.468994 8.128 442.445007 16.257 443.437012 32.513 495.312988 236.459 496.40799 51.724998 502.467987 12.562 503.493011 5.32 522.281006 11.823 566.406006 221.679993 567.445984 22.907 584.450989 1.773 615.372009 4.581 639.478027 2.512 656.487 8.867 665.208008 5.394 688.590027 21.429001 689.698975 25.124001 713.630005 22.907 714.599976 28.08 731.510986 44.335999 732.60199 118.230003 END IONS BEGIN IONS SCANS=42 PEPMASS=785.49902 CHARGE=0 COLLISION_ENERGY=0.0 469.992004 10.355 531.572998 596.171997 574.458008 20.395 699.718994 345.152008 701.757019 9.099 705.757996 8.472 725.26001 10.355 END IONS BEGIN IONS SCANS=43 PEPMASS=786.70099 CHARGE=0 COLLISION_ENERGY=0.0 407.434998 49.226002 531.361023 108.297997 532.466003 379.747009 595.208984 33.755001 685.784973 49.226002 700.68103 225.035004 727.127991 115.331001 738.002991 39.381001 END IONS BEGIN IONS SCANS=44 PEPMASS=790.41498 CHARGE=0 COLLISION_ENERGY=0.0 255.283997 89.831001 288.561005 52.542 306.471985 32.202999 326.213013 38.983002 327.251007 125.424004 356.438995 93.220001 384.529999 64.406998 462.065002 55.931999 690.380981 81.356003 728.224976 128.813995 763.213013 50.847 770.281982 186.440994 END IONS BEGIN IONS SCANS=45 PEPMASS=790.92902 CHARGE=0 COLLISION_ENERGY=0.0 229.363998 25.393 241.033005 24.872999 254.994003 35.280998 255.214005 64.885002 281.476013 34.575001 283.536987 118.251999 327.428986 365.546997 356.570007 105.885002 370.402008 34.605999 388.466003 54.070999 480.479004 128.565002 482.14801 24.872999 489.707001 35.687 495.220001 27.518999 511.709015 62.095001 545.46698 84.674004 551.965027 34.575001 603.552002 34.605999 614.30603 108.978996 615.367981 20.462999 633.458984 40.220001 641.164001 39.472 664.812012 47.277 700.47699 20.547001 707.143982 38.103001 713.401001 26.108 728.370972 48.123001 752.02301 39.472 760.685974 36.768002 771.22699 84.674004 END IONS BEGIN IONS SCANS=46 PEPMASS=790.82599 CHARGE=0 COLLISION_ENERGY=0.0 301.28299 63.182999 306.003998 54.602001 356.354004 27.301001 370.450012 56.942001 372.11499 47.582001 488.595001 44.462002 560.835022 65.523003 596.736023 101.403999 618.177979 47.582001 772.588989 491.420013 END IONS BEGIN IONS SCANS=47 PEPMASS=795.42102 CHARGE=0 COLLISION_ENERGY=0.0 247.026993 1.281 262.154999 2.043 291.378998 1.801 337.565002 1.732 342.557007 1.281 356.165009 1.351 370.240997 11.082 380.200989 1.801 385.27301 6.58 413.263 18.009001 444.332001 3.463 462.264008 2.32 477.201996 3.81 481.381012 27.705999 482.061005 2.286 552.447998 58.874001 553.335999 1.732 569.721985 1.939 578.219971 2.978 584.523987 8.658 590.437988 3.29 612.52301 6.926 669.539001 17.662001 687.463013 22.857 688.513977 24.934999 704.44397 48.485001 729.513977 12.468 731.448975 658.008972 732.51001 41.557999 END IONS BEGIN IONS SCANS=48 PEPMASS=809.46503 CHARGE=0 COLLISION_ENERGY=0.0 254.298996 0.979 302.261993 5.802 321.987 2.719 344.21701 1.922 360.330994 2.429 364.167999 2.067 370.299988 2.611 413.235992 8.702 414.57901 1.777 444.29599 1.595 465.572998 1.378 477.544006 1.668 493.283997 1.595 495.5 26.107 525.268005 2.393 536.213013 2.973 566.390015 50.763 572.258972 5.439 598.258972 7.252 626.53302 8.34 627.380981 2.393 658.408997 3.517 675.098999 6.889 683.549011 25.743999 701.461975 22.118 702.453003 23.205999 718.252014 47.137001 743.383972 11.24 745.481018 652.671021 746.453979 65.266998 END IONS BEGIN IONS SCANS=49 PEPMASS=811.29602 CHARGE=0 COLLISION_ENERGY=0.0 324.431 14.363 367.210999 9.695 375.300995 8.259 400.562012 20.466999 519.328003 24.775999 520.241028 39.497002 537.307007 61.041 585.562988 26.570999 589.398987 35.907001 590.346985 20.826 594.307983 12.208 632.421997 78.995003 691.437012 394.972992 727.067017 6.822 755.465027 208.259003 767.322021 19.031 790.747009 18.312 END IONS BEGIN IONS SCANS=50 PEPMASS=811.46399 CHARGE=0 COLLISION_ENERGY=0.0 366.966003 10.948 368.098999 4.754 385.200012 10.372 406.985992 3.457 438.036987 21.608 465.088013 21.608 477.131989 12.532 492.248993 24.489 494.319 18.726999 520.296021 67.704002 554.349976 23.048 571.549011 12.244 576.778992 10.084 585.234985 23.048 590.315002 40.334 594.346008 11.236 632.370972 28.809999 635.664978 17.285999 647.676025 6.914 691.396973 273.696014 692.158997 15.846 741.896973 21.608 751.23999 5.042 754.830994 18.726999 755.502014 259.290985 767.51001 30.250999 END IONS BEGIN IONS SCANS=51 PEPMASS=814.78998 CHARGE=0 COLLISION_ENERGY=0.0 393.023987 52.188999 514.419006 8.418 537.452026 23.007999 586.336975 101.010002 588.393982 15.713 602.369995 78.563004 620.869019 21.323999 638.505005 297.419006 639.460022 101.010002 646.471985 36.476002 665.492981 43.771 699.036987 67.339996 711.486023 10.662 732.822021 32.548 768.572021 78.563004 770.046997 31.987 END IONS BEGIN IONS SCANS=52 PEPMASS=823.534 CHARGE=0 COLLISION_ENERGY=0.0 505.052002 41.410999 534.328979 55.215 552.083984 88.957001 612.565979 79.754997 693.406982 55.215 703.197998 95.092003 716.192017 75.153 735.020996 26.073999 761.885986 38.344002 763.340027 444.785004 END IONS BEGIN IONS SCANS=53 PEPMASS=826.39099 CHARGE=0 COLLISION_ENERGY=0.0 274.024994 3.134 300.255005 3.475 318.164001 3.475 328.997986 2.459 349.791992 3.208 367.028992 17.846001 384.47699 6.971 407.256012 4.544 407.481995 3.542 424.188995 21.990999 438.002014 3.475 438.247009 4.645 520.197998 5.748 534.325012 11.495 535.283997 59.534 551.237976 29.136999 552.330017 74.587997 585.275024 55.366001 604.468018 34.877998 605.538025 48.682999 609.239014 13.353 647.304016 106.761002 650.343994 79.757004 688.140015 4.812 706.518005 632.862976 713.197021 4.01 713.713989 2.787 739.776001 11.612 769.778015 14.515 770.409973 557.47699 782.338989 116.588997 795.179993 7.795 END IONS BEGIN IONS SCANS=54 PEPMASS=829.43799 CHARGE=0 COLLISION_ENERGY=0.0 412.541992 6.876 413.204987 7.345 422.346985 9.689 491.39801 10.783 508.428009 46.882 540.442017 17.190001 583.310974 3.594 586.588013 8.283 646.357971 13.44 656.315002 10.47 675.284973 14.377 699.642029 15.315 701.484009 50.007999 702.445984 20.316 738.489014 29.691999 747.48999 35.943001 760.653015 5.938 765.362 625.098022 766.473999 34.380001 796.518005 34.380001 END IONS BEGIN IONS SCANS=55 PEPMASS=831.43402 CHARGE=0 COLLISION_ENERGY=0.0 352.040985 6.25 391.975006 5.978 498.704987 4.755 543.437012 4.212 577.48999 4.212 588.349976 14.946 595.203979 5.163 620.414978 39.402 684.257996 7.337 697.322021 8.56 724.499023 17.663 725.685974 10.19 740.505005 54.348 767.377014 733.695984 768.377991 29.891001 798.43103 40.761002 799.408997 12.636 END IONS BEGIN IONS SCANS=56 PEPMASS=843.46198 CHARGE=0 COLLISION_ENERGY=0.0 374.631989 13.103 505.341003 7.031 508.584015 38.351002 660.565002 41.547001 672.56897 7.031 713.328003 7.67 715.392029 89.485001 716.442993 8.309 752.58197 28.124001 779.492004 671.140991 780.473999 25.566999 781.129028 31.959 782.14502 30.681 END IONS BEGIN IONS SCANS=57 PEPMASS=856.50897 CHARGE=0 COLLISION_ENERGY=0.0 334.233002 27.211 397.096008 35.374001 446.214996 7.891 454.006989 21.497 467.979004 29.931999 508.154999 13.605 522.536987 14.422 564.468018 38.095001 565.427979 70.748001 575.177002 17.415001 582.267029 38.095001 596.455017 13.333 634.241028 8.435 639.38501 5.986 677.448975 10.884 681.711975 12.517 736.562988 408.162994 779.679993 16.327 795.296997 23.129 800.359985 149.660004 812.406982 23.945999 826.495972 13.333 END IONS BEGIN IONS SCANS=58 PEPMASS=866.80499 CHARGE=0 COLLISION_ENERGY=0.0 339.217987 127.797997 492.26001 98.490997 492.460999 101.014999 493.359985 15.91 526.359009 75.919998 526.551025 88.388 527.375977 20.108999 661.633972 3.283 679.505005 1197.157959 680.528015 228.291 731.127014 6.818 797.278015 13.632 END IONS BEGIN IONS SCANS=59 PEPMASS=903.73901 CHARGE=0 COLLISION_ENERGY=0.0 309.453003 2.381 367.385986 7.681 368.320007 3.841 433.523987 3.994 434.518005 3.687 451.355988 384.053986 452.466003 74.505997 517.323975 1.69 535.473022 1.306 550.559998 7.681 551.926025 3.533 567.218994 3.303 593.448975 2.688 659.351013 1.306 677.599976 376.372986 678.721008 49.926998 743.744995 3.917 762.080994 5.3 767.981018 8.449 776.789001 32.261002 777.752991 7.067 793.969971 4.532 819.763 5.838 831.799011 2.304 855.546021 2.381 END IONS BEGIN IONS SCANS=60 PEPMASS=908.61499 CHARGE=0 COLLISION_ENERGY=0.0 306.317993 6.601 324.264008 3.157 350.233002 5.883 370.149994 5.596 399.325012 4.592 500.583008 3.444 509.556 4.018 511.385986 8.036 524.333984 11.479 557.544983 17.219 604.575012 5.453 605.731018 3.874 621.372009 9.614 665.426025 34.438 672.953979 8.466 688.486023 12.627 689.541016 9.04 715.598999 12.771 729.338989 10.905 731.666992 11.479 779.369019 8.036 795.552979 11.766 801.476013 11.192 817.348999 22.959 842.567993 34.438 844.620972 602.669006 845.596985 84.661003 875.575012 27.264 END IONS BEGIN IONS SCANS=61 PEPMASS=939.78601 CHARGE=0 COLLISION_ENERGY=0.0 594.229004 4.393 788.984009 9.6 871.98999 3.905 885.731018 10.413 894.04303 4.556 902.26001 13.667 903.778015 846.078979 904.896973 107.387001 END IONS BEGIN IONS SCANS=62 PEPMASS=948.48297 CHARGE=0 COLLISION_ENERGY=0.0 705.16803 9.584 748.047974 12.658 753.359009 19.892 791.710022 1.989 795.616028 97.649002 817.390015 831.827026 818.002014 2.893 902.419983 23.507999 END IONS BEGIN IONS SCANS=63 PEPMASS=1022.83502 CHARGE=0 COLLISION_ENERGY=0.0 463.311005 27.583 466.281006 29.589001 572.392029 9.529 632.789978 35.105 650.481018 13.541 692.460999 33.098999 794.518005 49.648998 818.460999 50.150002 862.64502 16.549999 887.708984 16.549999 888.88501 80.240997 905.736023 230.692001 959.447998 24.072001 961.265991 14.544 979.783997 361.083008 986.468018 8.024 END IONS BEGIN IONS SCANS=64 PEPMASS=1028.62195 CHARGE=0 COLLISION_ENERGY=0.0 319.319 19.816 330.339996 18.014999 331.279999 5.224 411.290009 5.044 454.365997 8.647 455.040009 5.044 501.559998 11.529 516.338013 13.691 529.419006 9.908 549.408997 10.989 550.414978 21.618 560.442993 6.665 573.187988 3.963 589.302002 5.044 633.502991 10.629 649.502991 9.368 695.478027 144.117996 696.505981 270.221985 697.502991 16.934 751.606018 19.816 762.96698 7.026 778.515991 9.188 779.590027 145.919998 780.528992 23.419001 843.429993 16.934 852.767029 25.221001 891.65802 14.232 897.593994 6.665 926.614014 6.305 927.741028 3.963 942.716003 6.665 943.52002 11.169 983.275024 11.529 997.669983 9.908 998.685974 36.029999 1010.336975 37.831001 END IONS BEGIN IONS SCANS=65 PEPMASS=1092.53699 CHARGE=0 COLLISION_ENERGY=0.0 348.480011 1.267 637.197998 1.642 679.413025 8.444 680.380981 17.356001 691.432983 3.94 704.557007 2.064 709.461975 8.913 763.515991 2.533 784.140991 17.825001 849.732971 1.079 882.726013 2.158 917.562988 6.567 961.354004 22.047001 979.585022 1.454 980.289978 3.377 994.450012 8.913 1012.588989 844.356995 1013.429016 35.181999 1046.864014 1.97 1048.593018 8.913 END IONS BEGIN IONS SCANS=66 PEPMASS=1095.63196 CHARGE=0 COLLISION_ENERGY=0.0 348.165985 10.675 638.380005 22.84 681.221985 12.91 694.390015 7.944 964.286987 84.408997 1013.58197 322.740997 1015.218994 297.915009 1015.888977 218.470993 1016.857971 8.441 1051.600952 13.654 END IONS BEGIN IONS SCANS=67 PEPMASS=1107.54895 CHARGE=0 COLLISION_ENERGY=0.0 330.441986 0.146 331.390015 0.678 350.072998 0.297 384.494995 0.172 415.358002 0.23 431.346008 0.25 437.466003 0.115 476.108002 0.23 495.726013 0.209 501.437988 0.104 508.062012 0.162 516.117004 0.887 539.159973 1.565 549.580017 0.104 572.327026 2.086 608.309998 0.626 624.341003 0.23 644.192993 0.329 650.333008 0.323 652.38501 5.216 694.465027 7.303 695.541016 8.867 706.455017 2.608 719.283997 0.73 724.617004 6.259 768.445984 0.887 778.643005 2.139 799.484009 2.504 817.33197 1.252 830.531006 0.522 848.507996 0.574 864.633972 0.423 896.622986 1.148 897.676025 0.574 914.63501 2.347 932.617004 0.887 958.570007 1.721 976.47699 26.601999 983.549011 2.921 1009.638977 8.867 1027.593018 886.747009 1028.465942 14.084 1063.692017 4.486 1079.447021 1.043 1080.218994 0.23 END IONS BEGIN IONS SCANS=68 PEPMASS=1107.78003 CHARGE=0 COLLISION_ENERGY=0.0 410.932007 2.383 498.565002 1.668 695.437988 2.939 707.070984 2.383 724.460022 2.224 797.893982 4.766 800.070984 6.593 832.521973 2.224 864.510986 3.574 976.429016 14.297 977.362976 12.708 983.486023 2.939 984.653992 5.242 1027.630981 706.909973 1028.582031 214.455994 1063.769043 9.531 1087.05896 5.163 END IONS BEGIN IONS SCANS=69 PEPMASS=1108.62598 CHARGE=0 COLLISION_ENERGY=0.0 653.531982 3.966 711.991028 3.399 725.58197 21.246 772.718018 10.057 778.640991 6.091 977.541016 38.243999 978.465027 19.83 1027.494995 53.824001 1028.618042 779.036987 1029.588013 52.408001 1051.180054 11.898 END IONS BEGIN IONS SCANS=70 PEPMASS=1110.65906 CHARGE=0 COLLISION_ENERGY=0.0 348.151001 0.985 441.368011 2.463 447.269012 0.788 573.182007 2.907 612.33197 3.005 655.379028 1.281 695.64502 6.897 697.083008 5.419 708.284973 3.695 725.426025 5.912 779.643005 4.089 801.401001 5.912 802.505981 5.419 836.375977 3.005 979.52301 23.646 1010.528992 4.532 1028.597046 285.727997 1030.011963 118.232002 1030.618042 477.855988 1031.68396 31.528999 1065.94104 3.448 1082.93396 2.365 END IONS BEGIN IONS SCANS=71 PEPMASS=1119.78894 CHARGE=0 COLLISION_ENERGY=0.0 570.124023 7.727 596.448975 8.43 618.609985 16.860001 656.377014 14.05 824.096008 20.724001 873.487976 5.269 988.620972 56.200001 1009.601013 10.889 1037.619995 9.835 1039.521973 632.244995 1040.583984 217.772995 END IONS BEGIN IONS SCANS=72 PEPMASS=1121.65796 CHARGE=0 COLLISION_ENERGY=0.0 349.291992 2.519 407.243011 3.743 414.390991 4.535 553.61499 3.167 586.294983 4.823 636.361023 3.599 690.304016 6.335 708.465027 12.237 709.69397 2.519 710.695007 0.792 738.752991 7.918 753.491028 1.296 813.471008 2.375 947.630005 2.375 962.757996 1.08 990.416992 28.794001 997.541992 5.471 1005.021973 4.679 1023.544006 8.638 1041.629028 791.822998 1042.743042 93.579002 1077.614014 3.311 END IONS BEGIN IONS SCANS=73 PEPMASS=1122.00305 CHARGE=0 COLLISION_ENERGY=0.0 678.617981 51.701 708.400024 16.327 748.872009 25.17 768.570007 42.856998 774.437988 25.17 791.802002 34.014 881.633972 28.570999 895.620972 122.448997 918.098999 38.776001 961.734009 136.054001 1004.791016 122.448997 1060.772949 51.701 1077.813965 39.456001 1078.983032 265.306 END IONS BEGIN IONS SCANS=74 PEPMASS=1136.49597 CHARGE=0 COLLISION_ENERGY=0.0 675.562988 6.795 741.650024 10.302 750.434998 9.645 758.487 19.947001 876.362976 9.206 994.719971 9.645 1004.846008 7.672 1012.827026 20.823999 1038.770996 35.071999 1056.57605 811.047974 1057.604004 43.84 1117.892944 9.645 END IONS BEGIN IONS SCANS=75 PEPMASS=1137.82996 CHARGE=0 COLLISION_ENERGY=0.0 602.268982 4.269 695.763977 4.98 736.315979 5.514 754.075012 5.87 780.682007 19.566 945.651001 13.163 963.434021 6.937 1006.460999 39.132 1014.750977 15.119 1039.647949 11.206 1057.625 622.554016 1058.753052 249.022003 1093.577026 2.668 END IONS BEGIN IONS SCANS=76 PEPMASS=1138.51599 CHARGE=0 COLLISION_ENERGY=0.0 425.082001 5.752 475.57901 6.358 629.39801 4.087 646.640015 15.138 675.715027 3.633 760.578979 5.752 1007.142029 18.165001 1056.218994 33.303001 1057.003052 5.601 1058.532959 877.98999 1059.792969 24.219999 END IONS BEGIN IONS SCANS=77 PEPMASS=1143.57703 CHARGE=0 COLLISION_ENERGY=0.0 419.335999 6.599 515.338989 5.794 516.127991 3.863 608.437988 4.668 706.900024 3.863 731.284973 14.486 737.482971 8.691 769.479004 2.253 1012.549988 7.565 1045.926025 10.301 1061.72998 25.752001 1063.589966 869.14502 1064.411011 19.313999 1093.470947 17.705 END IONS BEGIN IONS SCANS=78 PEPMASS=1149.56201 CHARGE=0 COLLISION_ENERGY=0.0 517.47998 3.177 694.351013 3.91 736.263 6.72 737.333008 4.765 841.359985 13.441 956.289978 4.888 1018.573975 10.508 1039.848022 4.277 1051.593018 2.322 1069.637939 928.640991 1070.515015 2.688 1105.996948 14.663 END IONS BEGIN IONS SCANS=79 PEPMASS=1150.55005 CHARGE=0 COLLISION_ENERGY=0.0 736.411011 24.514 738.620972 12.069 749.489014 9.806 762.086975 11.503 1019.48999 62.229 1050.239014 9.806 1053.248047 14.143 1070.646973 810.862 1071.848999 30.172001 1073.597046 10.56 END IONS BEGIN IONS SCANS=80 PEPMASS=1151.53796 CHARGE=0 COLLISION_ENERGY=0.0 618.36499 6.145 660.526001 4.225 773.426025 9.602 783.544006 6.401 940.265991 4.609 1020.716003 19.204 1027.771973 3.457 1038.026001 10.37 1053.379028 10.626 1071.537964 908.974976 1072.536011 14.083 END IONS BEGIN IONS SCANS=81 PEPMASS=1153.44604 CHARGE=0 COLLISION_ENERGY=0.0 377.234009 3.006 538.143982 2.865 660.671997 4.321 672.575989 2.16 690.55603 2.912 721.387024 1.315 734.429993 5.636 765.656982 4.509 766.289001 2.066 775.437988 5.636 783.697998 6.575 930.677002 2.16 1001.932007 4.415 1022.471008 20.664 1043.182007 4.696 1055.375 16.437 1071.600952 45.555 1073.506958 845.348022 1074.509033 9.393 1109.479004 10.332 END IONS BEGIN IONS SCANS=82 PEPMASS=1172.46204 CHARGE=0 COLLISION_ENERGY=0.0 364.05899 0.273 386.343994 1.006 411.21701 0.373 557.367981 0.559 566.565979 0.472 637.239014 5.466 660.057007 0.571 679.362976 3.23 691.642029 1.242 709.242981 4.72 711.531982 1.615 740.882996 1.988 753.255981 1.491 760.362976 7.702 784.44397 5.341 817.750977 0.36 833.461975 0.298 843.799011 0.77 858.434998 0.248 896.603027 0.484 897.697021 1.491 926.049011 0.683 943.583008 1.168 979.517029 1.193 1035.920044 1.366 1041.442993 14.906 1048.564941 2.112 1074.327026 2.236 1090.534058 42.235001 1092.512939 869.544006 1093.536987 22.360001 1128.756958 0.882 1144.168945 1.615 END IONS BEGIN IONS SCANS=83 PEPMASS=1173.64099 CHARGE=0 COLLISION_ENERGY=0.0 397.466003 6.491 534.065002 4.968 559.299011 2.445 605.21698 4.444 648.598022 8.81 652.448975 3.091 680.739014 10.843 694.552979 7.555 695.5 2.267 760.390991 3.846 761.289001 8.929 761.695007 3.374 775.070007 10.225 792.859009 4.898 799.362 7.006 836.033997 8.585 844.187988 2.51 976.643005 3.844 986.690002 2.029 988.549988 1.281 1042.36499 44.43 1075.529053 35.459999 1091.55603 173.746002 1092.536011 21.853001 1093.484985 3717.822998 1094.583008 806.452026 1143.456055 18.014 END IONS BEGIN IONS SCANS=84 PEPMASS=1187.52502 CHARGE=0 COLLISION_ENERGY=0.0 348.158997 0.367 388.390991 0.256 411.161987 0.391 431.302002 0.138 433.557007 0.122 434.334991 0.205 516.109009 0.166 528.383972 0.225 534.218994 0.3 539.150024 0.829 572.278992 0.513 608.52301 0.671 629.517029 0.829 638.328979 0.379 652.307007 1.184 694.409973 5.524 696.575012 0.71 706.340027 1.223 724.369019 4.735 725.552979 0.908 773.453003 0.631 774.47699 0.671 775.38501 5.13 799.315002 1.342 800.236023 0.474 839.760986 0.182 848.247986 0.395 858.56897 1.342 859.505005 0.276 903.396973 0.371 944.541992 1.065 958.55603 0.552 963.637024 0.474 976.343018 0.474 994.687012 0.947 1012.145996 0.513 1056.425049 14.994 1089.511963 13.811 1105.504028 35.908001 1106.880981 78.917999 1107.512939 789.182007 1108.633057 12.627 1168.864014 1.499 1169.546021 12.232 END IONS BEGIN IONS SCANS=85 PEPMASS=1190.51599 CHARGE=0 COLLISION_ENERGY=0.0 413.01001 1.009 447.468994 1.381 499.109985 0.531 555.403992 0.691 573.22699 1.355 610.302979 0.876 632.330994 0.531 654.286987 2.258 696.802002 2.151 697.710022 1.408 708.598022 1.567 725.398987 7.171 726.414978 3.718 775.791016 8.764 777.604004 1.965 778.723999 2.443 806.242004 2.018 842.330017 1.062 851.554016 1.647 861.372009 0.717 945.460999 1.381 947.413025 2.098 961.585022 0.425 1013.271973 1.939 1059.229004 16.201 1066.560059 3.453 1092.631958 4.515 1108.546997 292.148987 1110.501953 610.856995 1111.32605 18.591 1145.83606 2.151 END IONS BEGIN IONS SCANS=86 PEPMASS=1192.63098 CHARGE=0 COLLISION_ENERGY=0.0 391.298004 5.985 401.32901 10.723 420.148987 6.733 432.169006 44.888 496.532013 7.731 514.606995 4.988 635.599976 14.713 659.065002 6.234 676.330994 12.718 736.77301 18.454 758.513 17.705999 767.346985 16.958 811.35498 206.983002 841.218994 39.900002 851.713989 10.973 855.323975 49.875 890.968018 32.418999 892.273987 7.232 993.530029 6.234 1035.667969 10.474 1040.18396 6.234 1072.456055 132.169998 1073.375 52.368999 1082.499023 42.394001 1094.610962 24.438999 1112.725952 112.219002 1147.517944 24.938 1148.412964 42.394001 1149.578003 23.691 1173.311035 7.232 END IONS BEGIN IONS SCANS=87 PEPMASS=1194.37195 CHARGE=0 COLLISION_ENERGY=0.0 367.235992 15.724 383.237 14.976 432.11499 10.109 452.518005 12.355 514.33197 10.857 518.507019 10.109 537.02002 25.459 564.078979 9.36 605.635986 32.571999 735.328003 15.35 740.685974 10.857 755.041016 17.222 758.374023 31.075001 760.408997 35.942001 811.171997 28.454 813.788025 41.182999 843.546997 112.317001 855.640015 26.582001 857.27301 34.444 945.278015 37.064999 947.260986 9.36 1063.657959 31.075001 1074.536011 224.634995 1081.676025 22.089001 1084.659058 56.159 1114.550049 29.951 1150.093994 71.134003 END IONS BEGIN IONS SCANS=88 PEPMASS=1201.53003 CHARGE=0 COLLISION_ENERGY=0.0 530.385986 1.496 586.051025 1.325 621.940979 2.907 666.622009 1.325 667.502991 5.129 708.585999 10.259 709.531006 1.881 720.380005 0.641 738.59198 3.761 769.413025 5.129 788.815979 6.412 789.646973 4.702 859.452026 1.111 872.447021 5.557 953.963989 0.94 1008.664001 3.078 1069.68103 3.932 1075.453003 3.633 1103.776001 5.129 1119.488037 40.606998 1121.494995 854.883972 1122.571045 29.921 1157.594971 4.018 1174.088013 2.223 END IONS BEGIN IONS SCANS=89 PEPMASS=1206.53503 CHARGE=0 COLLISION_ENERGY=0.0 558.434021 26.201 987.460022 26.201 1062.665039 77.147003 1108.71106 117.903999 1115.29895 77.147003 1124.63501 247.453003 1126.678955 58.223999 1127.546021 34.935001 1142.416992 276.565002 1143.624023 58.223999 END IONS BEGIN IONS SCANS=90 PEPMASS=1207.349 CHARGE=0 COLLISION_ENERGY=0.0 432.156006 27.228001 433.104004 21.782 450.266998 8.168 527.726013 5.446 537.151978 17.079 552.388977 9.406 612.393005 12.871 627.35199 3.96 630.419006 4.455 642.455017 7.673 649.119019 22.277 694.125977 3.218 732.742981 6.683 750.403992 10.149 773.468994 47.029999 799.338013 16.337 826.502991 99.010002 837.523987 16.337 852.666992 20.049999 856.528015 11.634 905.90802 21.535 1087.515991 321.782013 1094.161011 32.178001 1097.75 81.682999 1109.456055 24.752001 1126.83606 44.554001 1127.599976 74.257004 1163.609985 19.059 1188.496948 9.406 END IONS BEGIN IONS SCANS=91 PEPMASS=1209.63696 CHARGE=0 COLLISION_ENERGY=0.0 367.281006 12.495 367.942993 16.924999 370.072998 7.308 407.321991 8.769 411.252991 9.795 432.096985 76.196999 432.365997 8.039 450.015991 38.310001 450.276001 6.394 513.596008 14.248 535.369019 14.068 552.125 7.255 553.278992 8.039 557.335022 52.075001 603.460022 8.404 605.481995 7.213 629.585999 12.469 630.987976 4.898 635.200012 5.781 674.304993 26.806999 706.153992 8.388 711.137024 15.164 732.659973 9.975 757.137024 16.077 770.393982 28.212 774.505981 11.222 775.539978 34.049999 826.427979 592.924011 828.492981 85.184998 858.408997 45.349998 870.328003 206.339996 907.513977 70.799004 908.422974 50.492001 935.559021 6.008 978.271973 10.414 992.255981 20.481001 992.560974 7.822 995.380005 8.905 1055.749023 13.603 1056.375 35.192001 1089.595947 716.302979 1090.593018 162.578003 1096.577026 57.958 1099.307983 80.163002 1129.448975 22.671 1129.722046 69.792999 1164.722046 14.736 1164.979004 4.933 1165.365967 22.671 END IONS BEGIN IONS SCANS=92 PEPMASS=1215.45203 CHARGE=0 COLLISION_ENERGY=0.0 378.231995 1.005 441.350006 1.869 444.337006 1.285 483.414001 2.313 698.322021 0.631 724.565979 3.739 736.812988 1.893 754.46698 6.543 773.192017 12.384 798.125 0.584 829.495972 1.659 856.551025 0.584 860.585022 1.753 867.10498 0.631 926.835022 0.327 998.466003 1.098 999.122009 1.285 1004.742981 0.818 1052.607056 1.098 1084.159058 10.281 1084.770996 4.44 1091.521973 6.543 1117.493042 9.814 1135.43396 911.299988 1136.526978 7.945 1171.628052 5.374 1187.593994 2.804 END IONS BEGIN IONS SCANS=93 PEPMASS=1217.47595 CHARGE=0 COLLISION_ENERGY=0.0 361.139008 6.582 608.203003 7.523 610.229004 7.574 638.393982 17.405001 682.210999 27.032 724.452026 12.339 754.474976 3.812 769.242004 2.508 785.562988 9.159 858.979004 19.375999 1002.398987 2.508 1024.406982 3.812 1086.404053 19.375999 1086.640991 24.075001 1107.505981 16.733999 1135.562012 64.030998 1137.52002 1696.482056 1138.769043 26.421 1149.28894 15.272 END IONS BEGIN IONS SCANS=94 PEPMASS=1218.58301 CHARGE=0 COLLISION_ENERGY=0.0 440.382996 1.402 553.405029 2.804 569.367981 1.274 602.208984 7.009 630.29303 1.529 676.640991 1.147 724.705994 4.907 755.101013 2.931 776.513 7.647 798.171997 3.951 859.580994 1.402 977.494995 4.461 1007.31897 3.951 1087.467041 9.558 1120.593018 11.47 1136.55603 44.605999 1137.850952 32.499001 1138.508057 828.39502 1139.328003 17.205 1200.43103 7.009 END IONS BEGIN IONS SCANS=95 PEPMASS=1219.22498 CHARGE=0 COLLISION_ENERGY=0.0 683.978027 33.973 1109.244019 33.235001 1114.126953 81.240997 1138.550049 361.890991 1139.547974 391.433014 1174.795044 14.771 1175.713989 31.757999 1176.906006 51.699001 END IONS BEGIN IONS SCANS=96 PEPMASS=1219.62 CHARGE=0 COLLISION_ENERGY=0.0 401.233002 4.331 603.390015 8.121 726.281006 3.14 726.883972 2.166 772.359985 6.389 799.893005 7.363 831.5 1.949 1088.350952 8.338 1121.531006 7.363 1137.532959 140.768997 1138.196045 12.994 1139.458008 714.671997 1140.536011 73.633003 1191.938965 4.981 END IONS BEGIN IONS SCANS=97 PEPMASS=1220.80298 CHARGE=0 COLLISION_ENERGY=0.0 340.299988 0.672 408.062012 0.733 411.342987 1.008 455.394012 2.077 463.688995 1.283 468.188995 1.161 495.238007 1.527 514.460999 1.466 521.583008 4.276 538.447021 14.049 554.463013 1.802 564.346008 1.741 572.460022 4.276 611.604004 7.941 621.38501 14.965 633.450012 2.688 647.158997 7.941 651.518005 2.657 655.588989 15.271 664.461975 23.823 707.799011 4.276 732.698975 1.863 733.562012 5.192 734.776978 3.36 748.424011 1.619 751.125 3.36 751.771973 5.498 812.815979 2.077 821.846985 3.97 829.986023 1.955 847.599976 27.488001 862.687012 4.276 873.578979 27.792999 890.75 26.877001 891.817017 3.054 973.93103 2.138 992.822998 4.276 994.974976 4.887 1016.773987 7.33 1038.71106 5.192 1042.859985 7.941 1060.199951 9.163 1060.859009 42.758999 1086.376953 11.606 1103.746948 79.408997 1132.68396 5.803 1133.911987 11.3 1159.661987 11.3 1160.307007 5.803 1176.93396 167.979996 1177.824951 366.502014 1203.06897 18.936001 END IONS BEGIN IONS SCANS=98 PEPMASS=1222.55798 CHARGE=0 COLLISION_ENERGY=0.0 609.492004 6.392 729.401978 22.790001 809.463013 8.06 1140.734985 17.51 1142.480957 861.590027 1143.360962 58.366001 1165.894043 14.175 1178.628052 11.117 END IONS BEGIN IONS SCANS=99 PEPMASS=1227.495 CHARGE=0 COLLISION_ENERGY=0.0 694.14801 21.212999 779.659973 5.94 815.419983 3.818 1096.285034 6.364 1117.536011 23.334999 1123.758057 17.183001 1147.625977 848.536011 1148.592041 38.183998 1183.452026 10.819 1184.099976 8.485 1199.33606 16.122 END IONS BEGIN IONS SCANS=100 PEPMASS=1229.27795 CHARGE=0 COLLISION_ENERGY=0.0 433.431 2.954 496.147003 15.218 553.872986 7.788 600.403992 2.238 618.367004 1.611 648.804016 3.939 694.624023 1.969 776.161987 3.939 792.401978 2.775 795.148987 2.954 848.309021 71.613998 861.447998 5.55 874.372986 3.491 904.398987 6.624 905.411987 35.806999 906.427979 134.276001 990.478027 51.025002 998.648987 10.742 999.823975 5.371 1008.226013 7.251 1018.786987 7.788 1025.218018 5.282 1076.569946 4.565 1082.793945 6.087 1087.313965 3.133 1109.421997 537.10498 1149.447998 7.251 1173.630005 3.491 1185.23999 37.597 1185.864014 3.044 END IONS BEGIN IONS SCANS=101 PEPMASS=1229.61499 CHARGE=0 COLLISION_ENERGY=0.0 486.627991 2.545 547.640015 3.394 614.153015 1.098 694.71698 3.843 701.487976 8.484 736.531982 3.543 761.429993 2.895 766.192993 6.987 767.578979 2.595 813.552002 1.647 817.52301 6.987 842.375 2.695 855.486023 2.196 941.083008 2.545 974.328979 2.745 1041.89502 2.196 1042.875 11.479 1049.484009 1.248 1054.571045 3.543 1098.353027 20.462 1131.480957 20.462 1147.453003 28.945999 1149.496948 798.52301 1150.494995 32.938999 1185.401978 5.989 1201.402954 17.468 END IONS BEGIN IONS SCANS=102 PEPMASS=1231.33203 CHARGE=0 COLLISION_ENERGY=0.0 430.179993 8.334 433.516998 1.366 456.450012 3.905 498.289001 3.124 520.133972 1.924 552.213013 6.136 561.377014 2.343 579.538025 1.8 581.276001 3.403 594.541016 3.068 649.515015 2.733 652.13501 1.618 666.825989 2.956 669.184021 2.98 676.635986 5.028 695.507996 6.829 730.708008 6.136 761.09198 3.57 771.008972 8.687 774.445007 8.367 775.474976 4.407 778.390991 4.63 848.432007 120.403 849.382019 32.189999 850.299011 18.624001 850.541016 4.909 906.255005 16.733999 906.833008 16.139999 907.372009 40.720001 907.577026 25.452 908.479004 195.953003 990.307983 6.829 992.486023 71.339996 1000.242004 11.795 1000.500977 11.156 1010.421997 34.841999 1028.360962 24.731001 1093.633057 8.07 1109.515991 27.733999 1110.857056 133.873993 1111.487061 878.398987 1112.240967 5.649 1175.28894 9.312 1175.620972 11.156 1186.668945 27.934999 1186.860962 50.202999 1187.435059 35.228001 END IONS BEGIN IONS SCANS=103 PEPMASS=1234.25598 CHARGE=0 COLLISION_ENERGY=0.0 603.330017 24.436001 608.612 12.682 701.307007 34.023998 743.203979 10.826 905.273987 6.805 1103.063965 30.003 1136.536011 20.724001 1154.587036 835.138 1165.984985 12.991 1190.553955 12.372 END IONS BEGIN IONS SCANS=104 PEPMASS=1236.48096 CHARGE=0 COLLISION_ENERGY=0.0 505.390991 15.081 621.302979 5.544 725.617981 7.384 743.450012 4.588 744.291016 3.938 761.539978 5.087 768.471008 24.613001 824.471985 21.028 848.505005 4.588 899.093994 7.056 1105.374023 12.043 1138.435059 15.484 1151.795044 18.733 1154.42395 37.740002 1155.457031 229.386993 1156.517944 1577.370972 END IONS BEGIN IONS SCANS=105 PEPMASS=1239.02502 CHARGE=0 COLLISION_ENERGY=0.0 819.382996 8.868 870.388 23.649 990.455994 14.358 1077.292969 46.452999 1078.14502 33.361 1121.230957 59.122002 1151.781982 54.898998 1178.139038 50.675999 1194.823975 506.756989 1195.894043 147.804001 1204.810059 18.159 1220.906982 35.895 END IONS BEGIN IONS SCANS=106 PEPMASS=1239.50696 CHARGE=0 COLLISION_ENERGY=0.0 383.488007 13.029 396.921997 9.365 462.212006 10.179 480.056 25.650999 544.171997 25.650999 582.539001 13.436 587.492981 35.831001 736.304016 15.472 742.604004 10.993 762.745972 20.358 775.236023 57.002998 780.61499 8.143 789.736023 10.179 840.117004 11.808 856.322998 183.225006 857.575012 44.787998 858.598022 73.290001 871.406006 15.472 900.21698 40.716999 908.146973 24.43 1000.598022 24.43 1016.682983 7.329 1075.43396 18.322001 1119.68103 142.507996 1120.803955 31.759001 1129.347046 44.787998 1140.482056 17.915001 1141.871948 32.166 1152.307007 17.915001 1159.485962 13.844 END IONS BEGIN IONS SCANS=107 PEPMASS=1240.03198 CHARGE=0 COLLISION_ENERGY=0.0 380.213013 11.49 397.128998 13.518 462.134003 17.236 480.897003 8.787 540.117004 13.18 775.434998 15.884 776.236023 7.097 856.35498 280.5 857.713989 43.933998 858.463989 74.348999 900.002991 141.940002 900.757019 20.277 908.63501 23.319 1023.874023 7.097 1098.75 19.938999 1119.557983 158.837006 1120.426025 64.210999 1129.182007 28.726 1130.454956 20.952999 1141.656006 28.726 END IONS BEGIN IONS SCANS=108 PEPMASS=1242.68201 CHARGE=0 COLLISION_ENERGY=0.0 447.800995 7.61 538.309021 3.653 540.604004 8.98 594.387024 7.002 633.39801 6.393 671.109009 5.632 677.588989 7.915 703.612976 10.502 704.416016 11.568 705.320007 27.396999 790.315002 16.743 816.594971 18.264999 869.760986 39.574001 998.655029 10.959 1016.603027 24.353001 1044.791992 14.612 1060.785034 5.023 1082.904053 3.349 1103.899048 4.566 1125.843018 33.486 1154.937012 6.393 1156.020996 27.396999 1181.782959 13.699 1198.82605 213.089996 1199.829956 471.84201 END IONS BEGIN IONS SCANS=109 PEPMASS=1243.29297 CHARGE=0 COLLISION_ENERGY=0.0 459.950012 6.821 523.742981 6.155 560.440002 6.821 586.645996 10.647 621.583008 4.991 643.442993 6.488 677.41803 18.299999 703.440002 11.978 704.942993 26.618 705.59198 6.488 773.372986 6.155 791.718994 5.823 794.538025 6.488 816.765015 5.49 817.744019 10.481 843.375 7.154 870.075989 4.325 895.393005 6.821 913.075012 8.984 991.620972 3.327 999.817993 4.325 1002.049988 2.995 1016.710999 8.318 1017.905029 4.991 1044.802979 6.821 1060.754028 19.962999 1082.635986 12.311 1108.77002 10.814 1125.706055 19.962999 1155.660034 81.516998 1181.709961 15.472 1198.723022 232.906006 1199.741943 365.996002 1200.831055 43.254002 END IONS BEGIN IONS SCANS=110 PEPMASS=1249.42395 CHARGE=0 COLLISION_ENERGY=0.0 367.157013 30.787001 368.308014 50.171001 431.987 95.780998 518.247009 45.610001 534.440002 54.731998 599.552002 18.243999 815.367004 114.025002 947.416016 68.415001 1003.255981 35.348 1129.694946 239.453003 1136.218018 58.153 1137.64502 71.835999 1139.404053 30.787001 1205.625977 18.243999 1207.665039 68.415001 END IONS BEGIN IONS SCANS=111 PEPMASS=1256.63196 CHARGE=0 COLLISION_ENERGY=0.0 934.682007 93.897003 995.028015 107.981003 1176.812012 258.216003 1177.843994 352.113007 1187.707031 77.464996 1188.383057 37.558998 1204.074951 72.769997 END IONS BEGIN IONS SCANS=112 PEPMASS=1258.19202 CHARGE=0 COLLISION_ENERGY=0.0 1121.359009 55.0 1133.896973 27.0 1134.974976 31.0 1177.708008 130.0 1178.651978 27.0 1205.124023 100.0 1221.322021 630.0 END IONS BEGIN IONS SCANS=113 PEPMASS=1258.83801 CHARGE=0 COLLISION_ENERGY=0.0 693.841003 27.778 925.976013 27.778 1105.410034 27.778 1171.963013 24.903999 1178.05896 114.943001 1178.805054 71.838997 1214.822021 24.903999 1215.842041 114.943001 1220.810059 565.133972 END IONS BEGIN IONS SCANS=114 PEPMASS=1261.33606 CHARGE=0 COLLISION_ENERGY=0.0 476.252991 23.888 606.429993 28.83 788.487976 55.188999 797.677979 26.358999 878.487 58.484001 908.497009 164.744995 1022.375 63.426998 1027.954956 34.596001 1123.182983 34.596001 1140.688965 25.535 1141.527954 362.437988 1192.755981 34.596001 1204.29895 18.122 1205.310059 27.183001 1217.536987 42.009998 END IONS BEGIN IONS SCANS=115 PEPMASS=1262.90796 CHARGE=0 COLLISION_ENERGY=0.0 464.144989 7.866 688.286011 27.172001 747.786011 31.105 885.593994 9.653 889.377991 9.296 890.094971 39.327999 932.992981 46.478001 1019.955017 15.731 1036.47998 11.083 1064.051025 39.327999 1101.953003 42.903 1127.45105 23.239 1128.870972 25.027 1145.921021 50.054001 1174.926025 31.82 1176.036987 39.327999 1218.755005 150.160995 1219.723999 353.950989 1220.369995 46.478001 END IONS BEGIN IONS SCANS=116 PEPMASS=1264.00806 CHARGE=0 COLLISION_ENERGY=0.0 455.428986 11.072 465.13501 20.105 498.565002 12.238 511.054993 9.615 539.375 11.946 564.307007 18.065001 663.655029 19.521999 707.518005 9.615 759.830017 6.993 775.879028 29.138 821.629028 8.159 889.531006 18.938999 890.731995 11.655 892.083008 8.45 915.046021 17.774 1023.950012 9.615 1081.802979 16.025999 1090.598022 7.576 1102.175049 10.198 1103.910034 12.821 1130.118042 7.867 1146.581055 134.033005 1176.899048 37.879002 1202.63501 40.792999 1219.77002 262.238007 1220.781982 247.669006 END IONS BEGIN IONS SCANS=117 PEPMASS=1328.90601 CHARGE=0 COLLISION_ENERGY=0.0 815.320007 9.814 849.406006 12.134 858.18103 3.569 1075.641968 4.64 1076.536011 11.242 1157.531006 10.528 1198.151001 10.171 1224.07605 5.889 1240.812988 39.257999 1241.869995 69.593002 1267.677002 157.031006 1284.875 499.643005 1285.69397 160.600006 END IONS BEGIN IONS SCANS=118 PEPMASS=1329.83203 CHARGE=0 COLLISION_ENERGY=0.0 1119.875 19.888 1147.563965 8.268 1164.796021 10.279 1198.129028 12.737 1228.687012 22.346001 1242.212036 60.334999 1243.000977 111.732002 1268.878052 185.475006 1285.271973 89.385002 1285.994019 335.196014 1286.859009 138.548004 END IONS BEGIN IONS SCANS=119 PEPMASS=1447.80505 CHARGE=0 COLLISION_ENERGY=0.0 926.73999 32.584999 979.80603 22.969999 1213.666992 11.752 1220.875 64.102997 1274.869995 24.038 1279.583008 14.957 1287.764038 18.697001 1313.531006 14.957 1360.834961 122.862999 1373.94104 38.462002 1385.82605 52.349998 1386.909058 53.418999 1403.875 528.846008 END IONS BEGIN IONS SCANS=120 PEPMASS=1449.01794 CHARGE=0 COLLISION_ENERGY=0.0 426.125 1.243 438.289001 0.641 449.446014 1.168 464.666992 0.923 466.675995 0.716 495.35199 1.338 511.171997 1.093 538.383972 6.782 539.500977 6.971 572.39801 3.58 583.125977 1.13 605.809998 1.677 636.401001 2.449 649.445007 4.898 655.645996 3.203 662.38501 1.319 704.804016 1.884 721.63501 3.956 724.976013 3.014 749.015991 2.449 766.645996 2.261 792.651978 1.413 793.848999 3.014 809.742004 3.203 831.629028 6.029 849.695007 17.898001 858.629028 3.391 875.799011 5.087 888.541016 1.846 892.609985 11.492 930.523987 2.449 944.841003 2.261 979.234985 2.449 988.953003 3.014 1001.437988 1.62 1005.648987 3.956 1014.815979 4.522 1022.786987 4.71 1034.733032 4.522 1058.666992 12.811 1075.847046 22.608 1084.447998 5.275 1101.767944 28.26 1118.071045 11.681 1118.906982 12.058 1142.937988 2.826 1160.723999 12.811 1177.735962 3.58 1178.634033 2.072 1216.866943 2.072 1222.797974 6.406 1244.843994 12.246 1277.878052 7.913 1288.307983 20.724001 1289.015991 64.055 1313.979004 6.782 1314.911987 35.796001 1331.869019 97.967003 1387.868042 8.29 1405.380005 97.967003 1406.003052 376.796997 1413.859985 4.71 END IONS BEGIN IONS SCANS=121 PEPMASS=1459.172 CHARGE=0 COLLISION_ENERGY=0.0 539.187988 41.139 762.679993 35.443001 856.817993 50.0 889.784973 13.924 1076.026001 32.910999 1101.911987 18.987 1103.011963 16.455999 1254.930054 22.152 1280.449951 56.328999 1288.536011 20.253 1297.927002 101.265999 1298.682983 34.176998 1371.819946 63.291 1397.875 101.265999 1414.750977 253.164993 1416.094971 139.240997 END IONS BEGIN IONS SCANS=122 PEPMASS=1464.92004 CHARGE=0 COLLISION_ENERGY=0.0 464.480988 7.731 475.510986 3.271 538.478027 5.501 608.432007 11.745 611.947021 7.285 655.669983 6.393 678.523987 11.151 692.59198 4.312 720.528015 4.014 763.828003 4.312 821.632996 16.354 916.989014 10.259 968.749023 4.014 986.638977 8.326 1022.861023 16.354 1047.569946 22.302 1051.297974 12.935 1090.458984 32.709 1091.074951 10.11 1107.857056 6.244 1117.927979 10.853 1160.911011 8.177 1216.956055 11.597 1220.92395 17.841 1259.968018 22.302 1260.868042 26.761999 1303.307983 23.788 1303.984985 96.639999 1304.928955 38.655998 1321.937988 29.735001 1347.968994 29.735001 1360.06897 19.327999 1377.887939 44.603001 1403.956055 123.402 1420.869995 282.485992 END IONS BEGIN IONS SCANS=123 PEPMASS=1465.80396 CHARGE=0 COLLISION_ENERGY=0.0 584.650024 13.404 668.661011 7.84 846.14801 8.599 864.481018 8.346 923.625977 7.334 961.463989 7.84 1022.716003 23.268 1023.93103 25.291 1047.685059 14.163 1048.687012 14.163 1117.771973 19.474001 1193.746948 27.82 1205.061035 9.358 1206.073975 10.116 1216.724976 30.349001 1219.702026 9.611 1260.873047 16.691999 1261.880005 35.407001 1286.725952 11.887 1287.699951 24.785 1305.052979 25.291 1305.967041 15.175 1331.329956 9.611 1361.113037 9.105 1379.077026 37.936001 1395.859009 15.68 1404.911011 50.582001 1421.901001 106.222 1422.947021 404.653992 END IONS BEGIN IONS SCANS=124 PEPMASS=1478.83105 CHARGE=0 COLLISION_ENERGY=0.0 538.09198 5.287 539.513 3.448 572.531982 7.049 583.794006 3.755 607.46698 5.134 635.442017 2.299 636.528992 2.605 647.94397 3.295 653.632996 1.762 655.669006 4.367 679.427979 4.367 735.596985 1.456 741.153992 6.053 753.893982 5.134 776.95697 4.904 780.297974 4.597 805.007019 2.299 805.874023 3.065 835.698975 7.662 878.965027 9.961 884.754028 3.448 909.69397 1.762 948.710999 1.916 960.875977 1.762 987.562012 5.747 991.702026 14.558 1000.91803 5.287 1008.61499 13.026 1044.92395 19.156 1061.697998 24.518999 1070.569946 3.142 1087.902954 23.753 1103.82605 7.279 1104.814941 12.26 1147.121948 5.517 1163.755005 2.145 1187.051025 4.444 1189.644043 4.214 1213.909058 2.912 1230.620972 7.356 1274.824951 30.649 1300.94397 18.389 1308.017944 16.091 1317.858032 68.194 1318.901978 12.26 1361.947021 22.987 1392.022949 55.167999 1410.848022 3.984 1417.838013 56.701 1435.051025 160.906998 1436.057983 298.828003 END IONS BEGIN IONS SCANS=125 PEPMASS=1479.98804 CHARGE=0 COLLISION_ENERGY=0.0 508.110992 3.119 538.278992 5.828 539.632019 3.283 565.354004 2.052 573.479004 4.514 599.908997 7.798 636.534973 2.627 640.421997 3.694 678.416992 2.709 735.52002 9.029 761.487976 4.597 835.507019 2.298 845.718994 3.858 862.04303 3.447 862.883972 5.089 878.588013 7.88 889.778992 2.955 906.297974 2.955 909.47998 3.365 916.552979 2.627 975.758972 2.052 977.719971 4.432 992.682007 2.462 1002.95697 7.798 1043.689941 8.208 1044.980957 13.133 1060.937988 4.022 1062.822998 4.679 1087.972046 5.746 1105.592041 20.52 1114.878052 2.955 1132.458008 4.597 1144.177002 2.298 1164.984985 1.888 1207.758057 10.671 1208.590942 8.208 1265.655029 15.596 1274.843018 24.624001 1275.979004 35.294998 1301.708984 29.549 1318.353027 24.624001 1319.003052 45.966 1345.802979 15.596 1362.844971 19.700001 1392.821045 45.966 1418.88501 46.786999 1436.093994 139.539001 1436.984009 369.367004 END IONS BEGIN IONS SCANS=126 PEPMASS=1491.97095 CHARGE=0 COLLISION_ENERGY=0.0 447.572998 2.739 454.56601 5.263 505.25 3.166 521.375977 3.406 538.14801 5.057 539.296021 5.541 539.492004 16.511999 572.627991 3.325 618.322998 6.811 634.323975 1.425 637.586975 3.008 655.447021 15.041 669.703003 3.325 695.658997 1.979 785.362976 3.715 790.492981 2.58 791.33197 2.612 808.338013 7.74 808.627991 3.166 860.713989 9.391 863.856995 13.416 873.718994 15.041 891.510986 18.207001 891.700989 25.799999 946.669006 23.431999 987.846008 6.398 1005.773987 7.74 1021.437988 9.499 1022.064026 14.749 1030.906982 5.7 1046.869995 14.249 1099.364014 9.081 1100.734009 79.574997 1117.469971 18.576 1117.907959 42.747002 1141.990967 10.32 1159.66394 15.48 1177.889038 7.946 1226.831055 18.441 1242.702026 6.412 1243.840942 17.875999 1286.801025 73.334 1302.869019 7.204 1320.93396 22.957001 1330.88501 436.709991 1343.505005 7.32 1358.074951 13.416 1374.671021 17.544001 1374.94397 46.705002 1404.879028 85.306 1430.96106 21.672001 1447.453003 26.832001 1448.02002 578.169006 1449.025024 65.153999 END IONS BEGIN IONS SCANS=127 PEPMASS=1492.61804 CHARGE=0 COLLISION_ENERGY=0.0 988.765991 148.936005 1058.734009 40.779999 1073.66394 70.921997 1078.365967 97.517998 1117.930054 86.878998 1289.072021 40.779999 1331.727051 136.524994 1375.832031 122.339996 1406.114014 195.035004 1432.095947 60.284 END IONS BEGIN IONS SCANS=128 PEPMASS=1493.04297 CHARGE=0 COLLISION_ENERGY=0.0 427.549011 0.157 442.424011 2.568 455.256012 0.285 464.397003 0.472 465.053986 0.198 494.362 3.115 538.328003 3.183 538.562988 3.669 538.927002 7.572 539.416016 3.403 568.205017 3.652 572.471008 2.415 596.046997 2.008 636.640991 0.977 651.679993 3.422 655.585022 1.098 679.838013 1.96 701.567993 1.114 704.348999 2.354 724.63501 2.851 750.155029 2.838 764.807983 2.45 792.320007 1.646 812.348999 3.029 831.559998 6.778 849.520996 31.011999 849.830017 9.691 892.422974 14.699 892.817017 22.177999 894.554016 4.846 930.734009 5.818 945.260986 2.492 961.710999 2.354 990.559998 4.153 1022.523987 6.236 1022.781006 3.842 1034.873047 7.615 1058.80896 34.488998 1075.911011 44.924 1101.661011 65.737999 1103.152954 8.999 1118.696045 39.563999 1143.942993 11.395 1145.770996 5.425 1146.099976 6.236 1205.969971 4.9 1221.060059 4.9 1221.927002 2.492 1228.883057 4.43 1244.927002 4.72 1288.243042 12.917 1288.965942 142.792007 1314.883057 61.002998 1331.834961 244.309006 1375.860962 19.153 1405.938965 141.044006 1406.140991 38.417999 1432.004028 37.32 1448.936035 502.463013 1450.01001 1090.005981 1451.067993 73.296997 END IONS BEGIN IONS SCANS=129 PEPMASS=1494.00903 CHARGE=0 COLLISION_ENERGY=0.0 539.366028 2.861 550.515015 1.797 572.340027 2.824 622.671997 0.77 634.388 1.137 639.757019 1.467 649.52002 4.034 686.369995 2.567 695.465027 2.824 722.52301 1.687 723.448975 1.394 750.39502 5.868 767.934998 2.017 791.432983 1.87 831.739014 4.034 836.38501 1.944 850.728027 4.401 862.70697 2.091 876.742004 2.677 892.862976 5.501 893.867981 8.802 937.504028 1.724 975.601013 4.034 988.538025 0.99 1005.797974 1.724 1014.703003 2.091 1058.727051 2.567 1064.060059 2.751 1076.432007 17.604 1077.203003 5.868 1101.864014 13.57 1102.718994 19.070999 1118.927979 15.037 1162.092041 10.269 1179.51001 1.724 1188.748047 4.401 1206.927002 1.724 1222.217041 5.135 1225.926025 1.54 1233.041992 1.944 1245.824951 7.702 1288.868042 10.269 1289.969971 51.346001 1315.805054 16.871 1332.251953 12.47 1332.918945 62.348999 1359.921997 12.103 1376.937012 16.136999 1406.930054 55.014 1432.938965 32.275002 1450.000977 176.042999 1450.964966 366.756989 END IONS BEGIN IONS SCANS=130 PEPMASS=1494.20605 CHARGE=0 COLLISION_ENERGY=0.0 540.283997 15.397 705.734009 19.854 809.687012 9.319 849.557983 12.966 989.916016 23.500999 1006.812012 16.613001 1076.876953 8.509 1085.751953 48.622002 1103.262939 18.233 1119.021973 18.639 1233.07605 13.371 1246.072998 17.018 1287.670044 17.423 1289.776001 17.827999 1322.524048 36.872002 1331.93103 19.854 1333.130005 76.985001 1334.167969 13.776 1360.146973 13.776 1406.824951 52.674 1432.975952 48.622002 1449.916992 170.177994 1451.041992 299.838013 END IONS BEGIN IONS SCANS=131 PEPMASS=1496.01794 CHARGE=0 COLLISION_ENERGY=0.0 580.35199 8.02 724.593018 11.062 793.536987 13.551 1048.590942 8.02 1060.520996 11.615 1077.755005 10.509 1079.114014 19.358 1162.628052 11.615 1274.156006 17.698999 1292.030029 41.481998 1322.416992 12.721 1324.927979 16.040001 1333.043945 19.358 1334.814941 69.137001 1379.123047 41.481998 1391.025024 21.847 1408.92395 69.137001 1434.875 35.951 1451.911011 304.20401 1452.891968 257.190002 END IONS BEGIN IONS SCANS=132 PEPMASS=1506.86804 CHARGE=0 COLLISION_ENERGY=0.0 496.128998 9.942 538.674988 24.695 650.315002 13.47 874.315002 11.546 1005.507996 29.827 1022.674988 18.281 1058.688965 14.753 1075.916992 12.829 1084.697998 24.695 1098.766968 11.225 1101.384033 13.47 1115.709961 14.112 1191.303955 10.584 1258.727051 11.546 1303.043945 28.865 1329.240967 16.677 1332.032959 6.414 1332.917969 51.314999 1359.11499 9.942 1372.876953 13.791 1389.949951 10.584 1419.55603 83.387001 1420.161987 32.071999 1462.883057 176.395004 1463.833984 275.817993 1464.55603 67.350998 END IONS BEGIN IONS SCANS=133 PEPMASS=1507.02905 CHARGE=0 COLLISION_ENERGY=0.0 1101.69397 82.987999 1119.155029 19.561001 1314.921997 14.819 1328.444946 41.493999 1332.230957 71.132004 1345.85498 46.828999 1419.810059 53.348999 1445.694946 94.843002 1462.983032 106.697998 1464.110962 403.082001 1473.168945 65.205002 END IONS BEGIN IONS SCANS=134 PEPMASS=1507.23804 CHARGE=0 COLLISION_ENERGY=0.0 553.559021 15.049 649.773987 9.86 679.192017 10.379 823.895996 4.67 833.710022 8.044 885.030029 10.898 888.961975 13.233 892.452026 14.79 1020.190002 14.271 1101.802002 33.730999 1118.944946 8.563 1267.759033 12.455 1275.036011 10.638 1288.764038 25.947001 1302.640015 36.326 1331.822998 70.056999 1335.741943 15.568 1346.317017 31.136 1358.979004 10.898 1375.860962 28.542 1419.784058 14.79 1445.682007 54.488998 1463.104004 225.740005 1464.052002 311.36499 1471.008057 8.563 END IONS BEGIN IONS SCANS=135 PEPMASS=1509.15198 CHARGE=0 COLLISION_ENERGY=0.0 538.505005 10.0 664.372009 12.857 722.473999 14.286 805.715027 13.095 812.888 23.809999 846.794983 12.381 1013.598999 7.381 1057.696045 33.333 1074.307983 8.81 1084.100952 4.286 1161.813965 7.381 1217.802979 6.905 1244.324951 23.809999 1245.01001 4.048 1270.753052 6.667 1287.037964 11.905 1287.92395 8.81 1322.036987 22.143 1342.006958 4.048 1347.666016 23.809999 1404.942017 42.856998 1409.738037 18.333 1422.089966 28.570999 1448.875977 200.0 1464.855957 166.667007 1465.972046 261.904999 1473.896973 21.905001 END IONS BEGIN IONS SCANS=136 PEPMASS=1509.73804 CHARGE=0 COLLISION_ENERGY=0.0 655.609985 14.507 665.491028 14.999 676.713989 8.114 720.640991 21.146 791.825989 6.639 805.393982 21.146 815.065002 24.587999 830.362 6.393 849.867981 12.294 1032.926025 21.146 1036.000977 17.948999 1091.689941 19.424999 1177.865967 8.114 1201.081055 11.802 1245.540039 15.245 1247.953979 9.098 1278.958008 9.589 1287.609985 14.999 1330.994019 10.327 1333.848999 19.179001 1348.073975 8.852 1349.409058 21.882999 1374.869019 22.375 1406.177002 27.047001 1406.890015 36.882 1421.972046 29.506001 1432.215942 23.358999 1449.112061 127.858002 1465.229004 127.858002 1466.218994 147.529007 1467.223022 36.882 1491.666992 103.269997 END IONS BEGIN IONS SCANS=137 PEPMASS=1509.96399 CHARGE=0 COLLISION_ENERGY=0.0 538.721985 9.001 541.494995 5.226 805.536011 15.97 848.89502 24.1 849.640015 43.554001 891.20697 7.549 1032.994995 21.195999 1074.004028 9.582 1102.464966 13.937 1118.917969 15.97 1135.880005 18.292999 1163.97998 11.614 1201.979004 24.971001 1221.542969 11.905 1244.869995 6.388 1245.980957 7.84 1249.823975 15.679 1271.910034 11.905 1288.51001 10.163 1333.083984 20.325001 1348.959961 63.879002 1363.197021 6.388 1388.405029 34.842999 1392.383057 23.518999 1405.999023 34.842999 1406.983032 43.554001 1423.041992 78.397003 1449.098999 37.747002 1466.123047 116.143997 1467.100952 255.516998 END IONS BEGIN IONS SCANS=138 PEPMASS=1510.97595 CHARGE=0 COLLISION_ENERGY=0.0 849.807983 17.497 962.575989 5.787 979.674988 17.497 1073.936035 3.903 1075.610962 5.114 1092.828003 13.459 1118.786011 9.825 1135.18103 3.365 1218.707031 6.057 1262.758057 34.993 1288.633057 10.498 1305.831055 26.917999 1331.860962 3.365 1336.036011 3.096 1349.758057 32.300999 1351.081055 4.576 1394.508057 10.498 1416.644043 12.113 1423.130005 72.678001 1423.970947 74.024002 1449.832031 107.671997 1466.989014 403.769012 1467.963989 115.747002 END IONS BEGIN IONS SCANS=139 PEPMASS=1537.73999 CHARGE=0 COLLISION_ENERGY=0.0 767.59198 8.432 927.552979 3.502 1302.208984 3.243 1322.185059 5.837 1347.891968 6.097 1366.915039 12.064 1406.031006 4.929 1437.390015 8.951 1448.831055 86.911003 1450.041016 35.023998 1457.015991 20.754999 1492.812012 687.507996 1493.787964 31.132 1517.133057 85.613998 END IONS BEGIN IONS SCANS=140 PEPMASS=1619.05103 CHARGE=0 COLLISION_ENERGY=0.0 454.419006 3.223 539.875 5.079 651.13501 4.2 726.122009 5.47 757.656982 3.126 822.807983 4.395 851.716003 5.958 890.481995 1.856 918.364014 12.698 935.512024 19.535 948.757019 4.005 961.690002 4.688 1000.588013 18.558001 1001.461975 20.511999 1005.450012 8.693 1018.554993 43.953999 1056.855957 4.688 1073.764038 13.675 1086.608032 8.888 1113.777954 7.814 1132.203003 6.74 1148.807983 19.535 1199.869019 8.888 1203.828003 5.177 1214.968994 9.377 1221.725952 3.614 1227.852051 59.582001 1244.884033 55.674999 1271.775024 2.735 1287.30896 10.744 1313.131958 6.056 1346.166992 2.833 1346.857056 11.721 1404.01001 5.47 1413.324951 23.441999 1414.005981 24.419001 1439.672974 7.814 1447.707031 19.535 1457.810059 146.513 1484.14502 3.809 1502.050049 36.139999 1530.843994 16.605 1574.993042 312.561005 END IONS BEGIN IONS SCANS=141 PEPMASS=1620.08704 CHARGE=0 COLLISION_ENERGY=0.0 622.78302 2.594 656.698975 14.267 699.375 3.113 727.372009 3.372 805.375 3.113 813.562012 9.598 819.463013 10.765 823.969971 4.021 890.429016 8.301 918.442993 5.447 919.51001 4.54 935.867004 16.861 978.432983 4.799 987.844971 3.113 1000.674988 10.246 1018.450012 5.188 1019.708008 15.564 1057.625977 9.209 1083.578003 3.891 1114.80603 9.857 1132.949951 9.598 1141.840942 3.891 1148.885986 6.744 1149.911987 22.049 1184.771973 14.267 1205.156982 7.263 1228.027954 23.346001 1229.019043 19.455 1244.828979 5.447 1245.833008 63.554001 1246.526001 7.004 1287.869995 4.021 1317.936035 8.042 1347.688965 3.113 1367.021973 5.966 1371.036987 4.54 1389.265991 6.096 1405.062012 12.451 1414.863037 10.506 1448.838013 29.830999 1457.833984 25.940001 1458.911011 168.612 1503.176025 44.098999 1520.194946 4.021 1532.046997 5.707 1575.972046 311.283997 1577.071045 7.523 1583.775024 5.058 1589.749023 2.724 END IONS BEGIN IONS SCANS=142 PEPMASS=1634.99402 CHARGE=0 COLLISION_ENERGY=0.0 944.677002 5.422 1109.718018 4.243 1340.093018 33.002998 1362.973999 12.494 1383.947998 134.371002 1427.795044 58.933998 1446.035034 7.308 1500.980957 120.225998 1527.300049 18.858999 1544.939941 589.344971 1545.541992 15.794 END IONS BEGIN IONS SCANS=143 PEPMASS=1651.28101 CHARGE=0 COLLISION_ENERGY=0.0 1018.737976 5.436 1244.623047 6.656 1288.709961 2.552 1313.128052 5.214 1449.917969 19.969 1457.958984 11.094 1467.921997 4.77 1475.667969 17.75 1476.511963 4.216 1501.845947 4.77 1533.845947 6.656 1575.192993 122.031998 1576.094971 46.594002 1601.093018 97.625999 1607.594971 5.436 1619.073975 632.349976 END IONS nf_output/clustering/clusterinfo.tsv0000644000000000000000000003200115005462205017044 0ustar rootroot#ClusterIdx #Filename #SpecIdx #Scan #ParentMass #Charge #RetTime #PrecIntensity 1 input_spectra/2103-I_30-50_neg_mzmine.mgf 5 2284 244.184 0 1.18105 0 2 input_spectra/2103-I_30-50_neg_mzmine.mgf 15 33819 315.103 0 24.546499999999998 0 2 input_spectra/2103-I_30-50_neg_mzmine.mgf 16 32743 315.22 0 24.460833333333333 0 3 input_spectra/2103-I_30-50_neg_mzmine.mgf 17 32352 327.276 0 24.546499999999998 0 3 input_spectra/2103-I_30-50_neg_mzmine.mgf 18 31293 327.393 0 24.488999999999997 0 4 input_spectra/2103-I_30-50_neg_mzmine.mgf 19 30685 333.0 0 24.776166666666665 0 5 input_spectra/2103-I_30-50_neg_mzmine.mgf 20 31962 339.178 0 24.529833333333332 0 6 input_spectra/2103-I_30-50_neg_mzmine.mgf 21 14805 361.397 0 4.085383333333334 0 7 input_spectra/2103-I_30-50_neg_mzmine.mgf 23 36266 367.234 0 26.623333333333335 0 8 input_spectra/2103-I_30-50_neg_mzmine.mgf 24 4039 377.203 0 1.30375 0 9 input_spectra/2103-I_30-50_neg_mzmine.mgf 25 367 387.217 0 1.2590166666666667 0 10 input_spectra/2103-I_30-50_neg_mzmine.mgf 26 34845 390.613 0 25.836000000000002 0 11 input_spectra/2103-I_30-50_neg_mzmine.mgf 30 35323 396.471 0 26.623333333333335 0 12 input_spectra/2103-I_30-50_neg_mzmine.mgf 29 30877 396.941 0 24.646666666666665 0 13 input_spectra/2103-I_30-50_neg_mzmine.mgf 33 35023 422.453 0 27.066333333333333 0 14 input_spectra/2103-I_30-50_neg_mzmine.mgf 34 37237 424.48 0 27.321 0 14 input_spectra/2103-I_30-50_neg_mzmine.mgf 35 36905 424.547 0 27.3325 0 15 input_spectra/2103-I_30-50_neg_mzmine.mgf 36 35070 432.865 0 26.4135 0 16 input_spectra/2103-I_30-50_neg_mzmine.mgf 37 37230 436.505 0 27.498 0 17 input_spectra/2103-I_30-50_neg_mzmine.mgf 39 37619 438.619 0 27.758 0 18 input_spectra/2103-I_30-50_neg_mzmine.mgf 40 35162 439.123 0 26.5775 0 19 input_spectra/2103-I_30-50_neg_mzmine.mgf 41 38590 449.341 0 28.8495 0 20 input_spectra/2103-I_30-50_neg_mzmine.mgf 45 1243 477.176 0 1.19755 0 20 input_spectra/2103-I_30-50_neg_mzmine.mgf 46 31079 477.227 0 24.433 0 21 input_spectra/2103-I_30-50_neg_mzmine.mgf 49 32976 484.867 0 24.975166666666667 0 22 input_spectra/2103-I_30-50_neg_mzmine.mgf 50 33343 487.121 0 24.68616666666667 0 23 input_spectra/2103-I_30-50_neg_mzmine.mgf 51 33510 490.949 0 24.853333333333335 0 24 input_spectra/2103-I_30-50_neg_mzmine.mgf 52 30304 504.909 0 24.759333333333334 0 25 input_spectra/2103-I_30-50_neg_mzmine.mgf 53 2404 519.21 0 1.0881333333333332 0 26 input_spectra/2103-I_30-50_neg_mzmine.mgf 55 35361 601.265 0 26.853 0 27 input_spectra/2103-I_30-50_neg_mzmine.mgf 56 34575 619.522 0 26.0385 0 28 input_spectra/2103-I_30-50_neg_mzmine.mgf 58 34948 631.192 0 26.965 0 29 input_spectra/2103-I_30-50_neg_mzmine.mgf 59 36174 633.602 0 26.692333333333334 0 30 input_spectra/2103-I_30-50_neg_mzmine.mgf 60 35571 637.141 0 26.5115 0 31 input_spectra/2103-I_30-50_neg_mzmine.mgf 62 13269 677.589 0 1.8608 0 32 input_spectra/2103-I_30-50_neg_mzmine.mgf 63 35772 679.45 0 26.757 0 33 input_spectra/2103-I_30-50_neg_mzmine.mgf 64 13422 713.589 0 1.8608 0 34 input_spectra/2103-I_30-50_neg_mzmine.mgf 65 18238 731.63 0 10.659516666666667 0 35 input_spectra/2103-I_30-50_neg_mzmine.mgf 67 19724 745.658 0 12.737333333333334 0 36 input_spectra/2103-I_30-50_neg_mzmine.mgf 68 37988 751.514 0 28.924 0 37 input_spectra/2103-I_30-50_neg_mzmine.mgf 69 39657 760.404 0 29.5405 0 38 input_spectra/2103-I_30-50_neg_mzmine.mgf 70 30720 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nf_output/3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf.tsv0000644000000000000000000000000115005463304017172 0ustar rootroot nf_output/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf.tsv0000644000000000000000000000000115005462635017125 0ustar rootroot nf_output/WINE-DB-QTOF.mgf.tsv0000644000000000000000000000000115005462635014676 0ustar rootroot nf_output/SUMNER.mgf.tsv0000644000000000000000000000000115005462337014112 0ustar rootroot nf_output/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf.tsv0000644000000000000000000000000115005463157017475 0ustar rootroot nf_output/GNPS-EMBL-MCF.mgf.tsv0000644000000000000000000000000115005462476014774 0ustar rootroot nf_output/GNPS-FAULKNERLEGACY.mgf.tsv0000644000000000000000000000000115005463001015727 0ustar rootroot nf_output/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf.tsv0000644000000000000000000000000115005462173020314 0ustar rootroot nf_output/GNPS-N-ACYL-LIPIDS-MASSQL.mgf.tsv0000644000000000000000000000000115005462325016546 0ustar rootroot nf_output/PSU-MSMLS.mgf.tsv0000644000000000000000000000000115005462325014436 0ustar rootroot nf_output/LEAFBOT.mgf.tsv0000644000000000000000000000000115005463145014153 0ustar rootroot nf_output/DRUGS-OF-ABUSE-LIBRARY.mgf.tsv0000644000000000000000000000000115005463145016224 0ustar rootroot nf_output/GNPS-SELLECKCHEM-FDA-PART2.mgf.tsv0000644000000000000000000000000115005462173016601 0ustar rootroot nf_output/GNPS-NIH-CLINICALCOLLECTION1.mgf.tsv0000644000000000000000000000000115005463025017070 0ustar rootroot nf_output/MMV_NEGATIVE.mgf.tsv0000644000000000000000000000000115005462325015017 0ustar rootroot nf_output/metadata/0000755000000000000000000000000015005462200013351 5ustar rootrootnf_output/metadata/merged_metadata.tsv0000644000000000000000000000013315005462200017207 0ustar rootrootfilename ATTRIBUTE_PERFILEGROUPING 2103-I_30-50_neg_mzmine.mgf 2103-I_30-50_neg_mzmine.mgf nf_output/ECRFS_DB.mgf.tsv0000644000000000000000000000000115005463277014314 0ustar rootroot nf_output/GNPS-LIBRARY.mgf.tsv0000644000000000000000000000000115005463152014746 0ustar rootroot nf_output/GNPS-MSMLS.mgf.tsv0000644000000000000000000000000115005463412014534 0ustar rootroot nf_resume_cmd.sh0000644000000000000000000000117315005461704012722 0ustar rootrootnextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/3cab4e12219447578e6ad42f2e248ebd/job_parameters.yaml -w /data/nf_data/server/nf_work/3cab4e12219447578e6ad42f2e248ebd -with-report /data/nf_data/server/nf_tasks/3cab4e12219447578e6ad42f2e248ebd/job_report.html -with-timeline /data/nf_data/server/nf_tasks/3cab4e12219447578e6ad42f2e248ebd/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/3cab4e12219447578e6ad42f2e248ebd/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/3cab4e12219447578e6ad42f2e248ebd -c /app/launchserver/nextflow.configsubmission_parameters.yaml0000644000000000000000000000152415005461704015062 0ustar rootrootcreate_time: 2025-05-03 11:46:00 PDT-0700 description: 2103-I-1_30-50_neg_mzmine_Classical MN_min 6 fragment_tolerance: '0.5' input_libraries: LIBRARYLOCATION/LC/LIBRARY input_spectra: USERUPLOAD/Byeol/Alex LCMS 2025/2103-I_30-50_neg_mzmine.mgf library_analog_search: '0' library_min_cosine: '0.7' library_min_matched_peaks: '6' library_topk: '1' massql_filter: None metadata_filename: '' metadata_per_file_grouping: 'Yes' min_cluster_size: '1' min_peak_intensity: '0.7' networking_max_shift: '1999' networking_min_cosine: '0.7' networking_min_matched_peaks: '6' pm_tolerance: '2.0' precursor_filter: '1' redu_metadata_integration: 'No' task: 3cab4e12219447578e6ad42f2e248ebd topology_maxcomponent: '100' topology_topk: '10' usi: '' window_filter: '1' workflow_version: SERVER:2025.02.12;WORKFLOW:2025.01.14 workflowname: classical_networking_workflow workflowdisplay.yaml0000644000000000000000000003325215005461704013707 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: 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: 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