flow_filelinking.yaml0000644000000000000000000001160314647561630013777 0ustar rootroot- parameter: metadata_filename target: metadata_filename/gnps_metadata.tsv - 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/CMMC-REFRAME-NEGATIVE-LIBRARY.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/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/GNPS-IOBA-NHC.mgf - parameter: input_libraries target: input_libraries/GNPS-MSMLS.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/MONA.mgf - parameter: input_libraries target: input_libraries/GNPS-NUTRI-METAB-FEM-POS.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-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/CMMC-REFRAME-POSITIVE-LIBRARY.mgf - parameter: input_libraries target: input_libraries/PHENOLICSDB.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/CMMC-LIBRARY.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/0000755000000000000000000000000014647561630012763 5ustar rootrootinput_libraries/MASSBANK.mgf0000777000000000000000000000000014647561630030163 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgfustar rootrootinput_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf0000777000000000000000000000000014647561630034567 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgfustar rootrootinput_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf0000777000000000000000000000000014647561630034767 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgfustar rootrootinput_libraries/GNPS-MSMLS.mgf0000777000000000000000000000000014647561630030665 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgfustar rootrootinput_libraries/PSU-MSMLS.mgf0000777000000000000000000000000014647561630030465 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgfustar rootrootinput_libraries/GNPS-EMBL-MCF.mgf0000777000000000000000000000000014647561630031343 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgfustar rootrootinput_libraries/GNPS-IOBA-NHC.mgf0000777000000000000000000000000014647561630031337 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgfustar rootrootinput_libraries/HCE-CELL-LYSATE-LIPIDS.mgf0000777000000000000000000000000014647561630033757 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgfustar rootrootinput_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf0000777000000000000000000000000014647561630040153 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgfustar rootrootinput_libraries/BILELIB19.mgf0000777000000000000000000000000014647561630030215 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgfustar rootrootinput_libraries/MMV_POSITIVE.mgf0000777000000000000000000000000014647561630031527 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgfustar rootrootinput_libraries/RESPECT.mgf0000777000000000000000000000000014647561630027777 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgfustar rootrootinput_libraries/BMDMS-NP.mgf0000777000000000000000000000000014647561630030117 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgfustar rootrootinput_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf0000777000000000000000000000000014647561630035557 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgfustar rootrootinput_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf0000777000000000000000000000000014647561630034037 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgfustar rootrootinput_libraries/MONA.mgf0000777000000000000000000000000014647561630027051 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgfustar rootrootinput_libraries/SUMNER.mgf0000777000000000000000000000000014647561630027607 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgfustar rootrootinput_libraries/NEO-MSMS.mgf0000777000000000000000000000000014647561630030161 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-MISC.mgf0000777000000000000000000000000014647561630033715 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgfustar rootrootinput_libraries/MMV_NEGATIVE.mgf0000777000000000000000000000000014647561630031427 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgfustar rootrootinput_libraries/LEAFBOT.mgf0000777000000000000000000000000014647561630027715 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgfustar rootrootinput_libraries/XANTHONES-DB.mgf0000777000000000000000000000000014647561630031251 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgfustar rootrootinput_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf0000777000000000000000000000000014647561630035765 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-NEGATIVE-LIBRARY.mgfustar rootrootinput_libraries/MSNLIB-NEGATIVE.mgf0000777000000000000000000000000014647561630032135 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.mgfustar rootrootinput_libraries/GNPS-FAULKNERLEGACY.mgf0000777000000000000000000000000014647561630033267 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf0000777000000000000000000000000014647561630040117 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgfustar rootrootinput_libraries/GNPS-NIST14-MATCHES.mgf0000777000000000000000000000000014647561630033107 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgfustar rootrootinput_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf0000777000000000000000000000000014647561630035633 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgfustar rootrootinput_libraries/MIADB.mgf0000777000000000000000000000000014647561630027215 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgfustar rootrootinput_libraries/LDB_POSITIVE.mgf0000777000000000000000000000000014647561630031433 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgfustar rootrootinput_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf0000777000000000000000000000000014647561630035555 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgfustar rootrootinput_libraries/PNNL-LIPIDS-POSITIVE.mgf0000777000000000000000000000000014647561630033547 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgfustar rootrootinput_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf0000777000000000000000000000000014647561630034271 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgfustar rootrootinput_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf0000777000000000000000000000000014647561630036065 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-POSITIVE-LIBRARY.mgfustar rootroot././@LongLink0000644000000000000000000000015200000000000011600 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgfinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf0000777000000000000000000000000014647561630042736 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar rootrootinput_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf0000777000000000000000000000000014647561630034465 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgfustar rootrootinput_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf0000777000000000000000000000000014647561630035525 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgfustar rootrootinput_libraries/GNPS-LIBRARY.mgf0000777000000000000000000000000014647561630031307 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgfustar rootrootinput_libraries/HMDB.mgf0000777000000000000000000000000014647561630027011 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgfustar rootrootinput_libraries/IQAMDB.mgf0000777000000000000000000000000014647561630027457 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgfustar rootrootinput_libraries/GNPS-SCIEX-LIBRARY.mgf0000777000000000000000000000000014647561630033031 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgfustar rootrootinput_libraries/CMMC-LIBRARY.mgf0000777000000000000000000000000014647561630031227 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-LIBRARY.mgfustar rootrootinput_libraries/MASSBANKEU.mgf0000777000000000000000000000000014647561630030647 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgfustar rootrootinput_libraries/UM-NPDC.mgf0000777000000000000000000000000014647561630027673 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgfustar rootrootinput_libraries/LDB_NEGATIVE.mgf0000777000000000000000000000000014647561630031333 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgfustar rootrootinput_libraries/BERKELEY-LAB.mgf0000777000000000000000000000000014647561630031161 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgfustar rootrootinput_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf0000777000000000000000000000000014647561630034211 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgfustar rootrootinput_libraries/MSNLIB-POSITIVE.mgf0000777000000000000000000000000014647561630032235 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-POSITIVE.mgfustar rootrootinput_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf0000777000000000000000000000000014647561630035215 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgfustar rootrootinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf0000777000000000000000000000000014647561630036765 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgfustar rootrootinput_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf0000777000000000000000000000000014647561630037037 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf0000777000000000000000000000000014647561630040217 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgfustar rootrootinput_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf0000777000000000000000000000000014647561630034405 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgfustar rootroot././@LongLink0000644000000000000000000000015000000000000011576 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgfinput_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf0000777000000000000000000000000014647561630042147 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar rootrootinput_libraries/CASMI.mgf0000777000000000000000000000000014647561630027255 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgfustar rootrootinput_libraries/ELIXDB-LICHEN-DATABASE.mgf0000777000000000000000000000000014647561630033707 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgfustar rootrootinput_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf0000777000000000000000000000000014647561630036553 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgfustar rootrootinput_libraries/PNNL-LIPIDS-NEGATIVE.mgf0000777000000000000000000000000014647561630033447 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgfustar rootrootinput_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf0000777000000000000000000000000014647561630034771 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgfustar rootrootinput_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf0000777000000000000000000000000014647561630035611 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.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.mgf0000777000000000000000000000000014647561630043036 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar rootrootinput_libraries/PHENOLICSDB.mgf0000777000000000000000000000000014647561630031051 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgfustar rootrootinput_raw_spectra/0000755000000000000000000000000014647561630013321 5ustar rootrootinput_supplemental_edges/0000755000000000000000000000000014647561630014667 5ustar rootrootinputfeatures/0000755000000000000000000000000014647561630012466 5ustar rootrootinputspectra/0000755000000000000000000000000014647561630012311 5ustar rootrootjob_dag.html0000644000000000000000000002151414647561705012051 0ustar rootroot Nextflow Cytoscape.js with Dagre

Nextflow Cytoscape.js with Dagre

job_parameters.yaml0000644000000000000000000000271414647561630013455 0ustar rootrootOMETAFLOW_SERVER: http://ometaflow-launchserver:4000 OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library OMETAMASST_SERVER: http://ometamasst-web:5000/masst OMETATASK: 86efa625033f49b5a6ce685fae6d1112 OMETAUSER: marwa38 create_time: 2024-07-22 16:01:41 PDT-0700 description: FBMN_PRJ2 featurefindingtool: MZMINE fragment_tolerance: '0.02' input_libraries: /data/nf_data/server/nf_tasks/86efa625033f49b5a6ce685fae6d1112/input_libraries input_raw_spectra: /data/nf_data/server/nf_tasks/86efa625033f49b5a6ce685fae6d1112/input_raw_spectra input_supplemental_edges: /data/nf_data/server/nf_tasks/86efa625033f49b5a6ce685fae6d1112/input_supplemental_edges inputfeatures: /data/nf_data/server/nf_tasks/86efa625033f49b5a6ce685fae6d1112/inputfeatures inputspectra: /data/nf_data/server/nf_tasks/86efa625033f49b5a6ce685fae6d1112/inputspectra library_analog_search: '0' library_min_cosine: '0.7' library_min_matched_peaks: '4' library_topk: '1' metadata_filename: /data/nf_data/server/nf_tasks/86efa625033f49b5a6ce685fae6d1112/metadata_filename/gnps_metadata.tsv min_peak_intensity: '0.0' networking_max_shift: '1999' networking_min_cosine: '0.7' networking_min_matched_peaks: '4' normalization: None pm_tolerance: '0.02' precursor_filter: 'yes' publishdir: /data/nf_data/server/nf_tasks/86efa625033f49b5a6ce685fae6d1112 task: 86efa625033f49b5a6ce685fae6d1112 window_filter: 'yes' workflow_version: SERVER:0.1.2;WORKFLOW:2024.06.24 workflowname: feature_based_molecular_networking_workflow job_report.html0000644000000000000000001332620614647561705012643 0ustar rootroot [fabulous_cantor] Nextflow Workflow Report

Nextflow workflow report

[fabulous_cantor]

Workflow execution completed unsuccessfully!

The exit status of the task that caused the workflow execution to fail was: 1.

The full error message was:

Error executing process > 'quantification_table_reformatted (1)'

Caused by:
  Process `quantification_table_reformatted (1)` terminated with an error exit status (1)

Command executed:

  python /app/workflows_user/feature_based_molecular_networking_workflow/bin/scripts/reformat_quantification.py     MZMINE     inputfeatures     featuretable_reformated.csv     inputspectra     specs_ms.mgf     --QUANT_FILE_NORM None

Command exit status:
  1

Command output:
  MZMINE
  Must input exactly 1 spectrum mgf file

Command wrapper:
  MZMINE
  Must input exactly 1 spectrum mgf file

Work dir:
  /data/nf_data/server/nf_work/86efa625033f49b5a6ce685fae6d1112/05/7f5e9dd06279743399022076f77ff9

Tip: you can try to figure out what's wrong by changing to the process work dir and showing the script file named `.command.sh`
Run times
22-Jul-2024 23:01:51 - 22-Jul-2024 23:02:24 (duration: 33.7s)
  53 succeeded  
  0 cached  
  0 ignored  
  1 failed  
Nextflow command
nextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/86efa625033f49b5a6ce685fae6d1112/job_parameters.yaml -w /data/nf_data/server/nf_work/86efa625033f49b5a6ce685fae6d1112 -with-report /data/nf_data/server/nf_tasks/86efa625033f49b5a6ce685fae6d1112/job_report.html -with-timeline /data/nf_data/server/nf_tasks/86efa625033f49b5a6ce685fae6d1112/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/86efa625033f49b5a6ce685fae6d1112/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/86efa625033f49b5a6ce685fae6d1112' -c /app/launchserver/nextflow.config
CPU-Hours
0.1 (3% failed)
Launch directory
/data/nf_data/server/nf_tasks/86efa625033f49b5a6ce685fae6d1112
Work directory
/data/nf_data/server/nf_work/86efa625033f49b5a6ce685fae6d1112
Project directory
/app/workflows_user/feature_based_molecular_networking_workflow
Script name
nf_workflow.nf
Script ID
7e0a32c1a85f47d9d7b672580d0f5461
Workflow session
1f4db9a0-94f2-4acd-9d42-75b8bd6254b8
Workflow profile
standard
Nextflow version
version 21.10.0, build 5640 (11-11-2021 18:27 UTC)

Resource Usage

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

CPU

Memory

Job Duration

I/O

Tasks

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

(tasks table omitted because the dataset is too big)
job_timeline.html0000644000000000000000000101644614647561705013135 0ustar rootroot

Processes execution timeline

Launch time:
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metadata_filename/0000755000000000000000000000000014647561630013210 5ustar rootrootmetadata_filename/gnps_metadata.tsv0000777000000000000000000000000014647561630032431 2/data/nf_data/useruploads/marwa38/Bolnick/PRJ2/gnps_metadata.tsvustar rootrootnextflow_stdout.log0000644000000000000000000016216214647561705013556 0ustar rootrootN E X T F L O W ~ version 21.10.0 Launching `/app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf` [fabulous_cantor] - revision: 7e0a32c1a8 [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [- ] process > summaryLibrary - [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [- ] process > summaryLibrary - [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [- ] process > summaryLibrary - [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile - [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [- ] process > summaryLibrary - [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile - [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [- ] process > summaryLibrary [ 0%] 0 of 1 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile - [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > filesummary [ 0%] 0 of 1 [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [- ] process > summaryLibrary [ 0%] 0 of 22 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile - [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > filesummary [ 0%] 0 of 1 [- ] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [- ] process > summaryLibrary [ 0%] 0 of 61 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (1) [- ] process > filesummary [ 0%] 0 of 1 [- ] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [cc/4b347f] process > summaryLibrary (59) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (2) [- ] process > filesummary [ 0%] 0 of 1 [- ] process > quantification_table_reform... 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[ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [23/37b34c] process > summaryLibrary (24) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (5) [- ] process > filesummary [ 0%] 0 of 1 [- ] process > quantification_table_reform... 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[ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [f5/758410] process > summaryLibrary (35) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (11) [- ] process > filesummary [ 0%] 0 of 1 [- ] process > quantification_table_reform... 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[ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [66/eab98f] process > summaryLibrary (18) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (15) [- ] process > filesummary [ 0%] 0 of 1 [- ] process > quantification_table_reform... 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[ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [5b/bd27c4] process > summaryLibrary (36) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (25) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [- ] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [02/b65653] process > summaryLibrary (15) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (27) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [- ] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [b2/28cee3] process > summaryLibrary (13) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (29) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [- ] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [da/c8c007] process > summaryLibrary (16) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (31) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... 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[ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [ea/fbef06] process > summaryLibrary (17) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (38) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... 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[ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [af/549b7d] process > summaryLibrary (46) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (49) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [aa/0010e9] process > summaryLibrary (50) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (53) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [8d/ab1da9] process > summaryLibrary (4) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (56) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [13/8d6d97] process > summaryLibrary (10) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (58) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [ce/a6a194] process > summaryLibrary (43) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (60) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [2f/dee23f] process > summaryLibrary (19) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (62) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [c1/f8e549] process > summaryLibrary (55) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (64) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [97/b2d808] process > summaryLibrary (40) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [11/354254] process > summaryLibrary (60) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [5e/daa3e0] process > summaryLibrary (57) [ 1%] 1 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [02/b31672] process > summaryLibrary (2) [ 3%] 2 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [3d/5f1c6e] process > summaryLibrary (42) [ 4%] 3 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [23/37b34c] process > summaryLibrary (24) [ 6%] 4 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [2d/0d1b54] process > summaryLibrary (31) [ 8%] 5 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [f5/758410] process > summaryLibrary (35) [ 11%] 7 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [cc/4b347f] process > summaryLibrary (59) [ 12%] 8 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [27/b0ac95] process > summaryLibrary (14) [ 16%] 10 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [4a/dada05] process > summaryLibrary (47) [ 17%] 11 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [22/edadc0] process > summaryLibrary (22) [ 20%] 13 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [45/12bc15] process > summaryLibrary (20) [ 22%] 14 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [47/cb07eb] process > summaryLibrary (29) [ 24%] 15 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [a3/f22e93] process > summaryLibrary (5) [ 27%] 17 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [26/1ec433] process > summaryLibrary (34) [ 29%] 18 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [f1/c4862e] process > summaryLibrary (25) [ 30%] 19 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [b2/28cee3] process > summaryLibrary (13) [ 35%] 22 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [50/173221] process > summaryLibrary (53) [ 37%] 23 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [08/f12939] process > summaryLibrary (54) [ 38%] 24 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [50/5ec02c] process > summaryLibrary (7) [ 43%] 27 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [fa/561597] process > summaryLibrary (38) [ 48%] 30 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [6f/81f7d3] process > summaryLibrary (44) [ 51%] 32 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [93/f1db56] process > summaryLibrary (39) [ 56%] 35 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [da/c8c007] process > summaryLibrary (16) [ 59%] 37 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [33/0e2067] process > summaryLibrary (37) [ 66%] 41 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [d5/d74b27] process > summaryLibrary (12) [ 72%] 45 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [97/b2d808] process > summaryLibrary (40) [ 75%] 47 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [ce/a6a194] process > summaryLibrary (43) [ 83%] 52 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [ce/a6a194] process > summaryLibrary (43) [ 83%] 52 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - Error executing process > 'quantification_table_reformatted (1)' Caused by: Process `quantification_table_reformatted (1)` terminated with an error exit status (1) Command executed: python /app/workflows_user/feature_based_molecular_networking_workflow/bin/scripts/reformat_quantification.py MZMINE inputfeatures featuretable_reformated.csv inputspectra specs_ms.mgf --QUANT_FILE_NORM None Command exit status: 1 Command output: MZMINE Must input exactly 1 spectrum mgf file Command wrapper: MZMINE Must input exactly 1 spectrum mgf file Work dir: /data/nf_data/server/nf_work/86efa625033f49b5a6ce685fae6d1112/05/7f5e9dd06279743399022076f77ff9 Tip: you can try to figure out what's wrong by changing to the process work dir and showing the script file named `.command.sh` executor > local (65) [45/397bb8] process > filesummary (1) [ 0%] 0 of 1 [05/7f5e9d] process > quantification_table_reform... [100%] 1 of 1, failed: 1 ✘ [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [ce/a6a194] process > summaryLibrary (43) [ 83%] 52 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [a1/1c5c0e] process > createMetadataFile [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - Error executing process > 'quantification_table_reformatted (1)' Caused by: Process `quantification_table_reformatted (1)` terminated with an error exit status (1) Command executed: python /app/workflows_user/feature_based_molecular_networking_workflow/bin/scripts/reformat_quantification.py MZMINE inputfeatures featuretable_reformated.csv inputspectra specs_ms.mgf --QUANT_FILE_NORM None Command exit status: 1 Command output: MZMINE Must input exactly 1 spectrum mgf file Command wrapper: MZMINE Must input exactly 1 spectrum mgf file Work dir: /data/nf_data/server/nf_work/86efa625033f49b5a6ce685fae6d1112/05/7f5e9dd06279743399022076f77ff9 Tip: you can try to figure out what's wrong by changing to the process work dir and showing the script file named `.command.sh` WARN: Killing pending tasks (11) nf_cmd.sh0000644000000000000000000000120114647561630011344 0ustar rootrootnextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/86efa625033f49b5a6ce685fae6d1112/job_parameters.yaml -w /data/nf_data/server/nf_work/86efa625033f49b5a6ce685fae6d1112 -with-report /data/nf_data/server/nf_tasks/86efa625033f49b5a6ce685fae6d1112/job_report.html -with-timeline /data/nf_data/server/nf_tasks/86efa625033f49b5a6ce685fae6d1112/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/86efa625033f49b5a6ce685fae6d1112/job_dag.html -with-weblog http://localhost:4000/nf_weblog/86efa625033f49b5a6ce685fae6d1112 -c /app/launchserver/nextflow.confignf_output/0000755000000000000000000000000014647561703011614 5ustar rootrootnf_output/RESPECT.mgf.tsv0000644000000000000000000000000114647561677014230 0ustar rootroot nf_output/MMV_POSITIVE.mgf.tsv0000644000000000000000000000000114647561701015070 0ustar rootroot nf_output/GNPS-NUTRI-METAB-FEM-NEG.mgf.tsv0000644000000000000000000000000114647561700016416 0ustar rootroot nf_output/GNPS-SELLECKCHEM-FDA-PART2.mgf.tsv0000644000000000000000000000000114647561675016623 0ustar rootroot nf_output/DRUGS-OF-ABUSE-LIBRARY.mgf.tsv0000644000000000000000000000000114647561675016246 0ustar rootroot nf_output/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf.tsv0000644000000000000000000000000114647561700021534 0ustar rootroot nf_output/GNPS-COLLECTIONS-MISC.mgf.tsv0000644000000000000000000000000114647561675016175 0ustar rootroot nf_output/GNPS-NIH-CLINICALCOLLECTION1.mgf.tsv0000644000000000000000000000000114647561674017114 0ustar rootroot nf_output/PSU-MSMLS.mgf.tsv0000644000000000000000000000000114647561676014462 0ustar rootroot nf_output/PHENOLICSDB.mgf.tsv0000644000000000000000000000000114647561701014641 0ustar rootroot nf_output/BIRMINGHAM-UHPLC-MS-POS.mgf.tsv0000644000000000000000000000000114647561701016351 0ustar rootroot nf_output/NEO-MSMS.mgf.tsv0000644000000000000000000000000114647561702014306 0ustar rootroot nf_output/IQAMDB.mgf.tsv0000644000000000000000000000000114647561701014044 0ustar rootroot nf_output/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf.tsv0000644000000000000000000000000114647561702020303 0ustar rootroot nf_output/MIADB.mgf.tsv0000644000000000000000000000000114647561676013736 0ustar rootroot nf_output/BIRMINGHAM-UHPLC-MS-NEG.mgf.tsv0000644000000000000000000000000114647561675016333 0ustar rootroot nf_output/GNPS-EMBL-MCF.mgf.tsv0000644000000000000000000000000114647561701014776 0ustar rootroot nf_output/BILELIB19.mgf.tsv0000644000000000000000000000000114647561677014337 0ustar rootroot nf_output/HCE-CELL-LYSATE-LIPIDS.mgf.tsv0000644000000000000000000000000114647561702016205 0ustar rootroot nf_output/CMMC-LIBRARY.mgf.tsv0000644000000000000000000000000114647561702014731 0ustar rootroot nf_output/CASMI.mgf.tsv0000644000000000000000000000000114647561703013745 0ustar rootroot nf_output/GNPS-PRESTWICKPHYTOCHEM.mgf.tsv0000644000000000000000000000000114647561673016520 0ustar rootroot nf_output/metadata/0000755000000000000000000000000014647561701013372 5ustar rootrootnf_output/metadata/merged_metadata.tsv0000644000000000000000000011203414647561701017234 0ustar rootrootMassiveID filename SampleType SampleTypeSub1 NCBITaxonomy YearOfAnalysis SampleCollectionMethod SampleExtractionMethod InternalStandardsUsed MassSpectrometer IonizationSourceAndPolarity ChromatographyAndPhase SubjectIdentifierAsRecorded AgeInYears BiologicalSex UBERONBodyPartName TermsofPosition HealthStatus DOIDCommonName ComorbidityListDOIDIndex SampleCollectionDateandTime Country HumanPopulationDensity LatitudeandLongitude DepthorAltitudeMeters qiita_sample_name UniqueSubjectID LifeStage UBERONOntologyIndex DOIDOntologyIndex ATTRIBUTE_PopulationOrGenotype Length_mm Mass_g ATTRIBUTE_BiologicalSex ATTRIBUTE_Gravid_Y_N ATTRIBUTE_BiologicalSex.1 WH-001.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003094 electrospray ionization (positive) reverse phase (polar-C18) WH-001-F not applicable f liver Middle not specified not applicable not applicable 8/8/2023 14:00 United States of America Suburban 41.26948|-072.98177 not applicable not applicable _WH-001-F not applicable UBERON:0002107 not applicable West Haven 82.2 7.21 f Y f WH-002.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003095 electrospray ionization (positive) reverse phase (polar-C18) WH-002-F not applicable m liver Middle not specified not applicable not applicable 8/8/2023 14:00 United States of America Suburban 41.26948|-072.98177 not applicable not applicable _WH-002-F not applicable UBERON:0002107 not applicable West Haven 83.0 8.18 f N m WH-003.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003096 electrospray ionization (positive) reverse phase (polar-C18) WH-003-F not applicable f liver Middle not specified not applicable not applicable 8/8/2023 14:00 United States of America Suburban 41.26948|-072.98177 not applicable not applicable _WH-003-F not applicable UBERON:0002107 not applicable West Haven 93.0 11.34 m N f WH-004.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003097 electrospray ionization (positive) reverse phase (polar-C18) WH-004-F not applicable m liver Middle not specified not applicable not applicable 8/8/2023 14:00 United States of America Suburban 41.26948|-072.98177 not applicable not applicable _WH-004-F not applicable UBERON:0002107 not applicable West Haven 81.0 7.8 f N m WH-005.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003098 electrospray ionization (positive) reverse phase (polar-C18) WH-005-F not applicable f liver Middle not specified not applicable not applicable 8/8/2023 14:00 United States of America Suburban 41.26948|-072.98177 not applicable not applicable _WH-005-F not applicable UBERON:0002107 not applicable West Haven 76.0 5.49 m N f WH-006.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003099 electrospray ionization (positive) reverse phase (polar-C18) WH-006-F not applicable f liver Middle not specified not applicable not applicable 8/8/2023 14:00 United States of America Suburban 41.26948|-072.98177 not applicable not applicable _WH-006-F not applicable UBERON:0002107 not applicable West Haven 75.0 6.33 f N f WH-007.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003100 electrospray ionization (positive) reverse phase (polar-C18) WH-007-F not applicable m liver Middle not specified not applicable not applicable 8/8/2023 14:00 United States of America Suburban 41.26948|-072.98177 not applicable not applicable _WH-007-F not applicable UBERON:0002107 not applicable West Haven 85.0 9.0 f N m WH-008.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003101 electrospray ionization (positive) reverse phase (polar-C18) WH-008-F not applicable m liver Middle not specified not applicable not applicable 8/8/2023 14:00 United States of America Suburban 41.26948|-072.98177 not applicable not applicable _WH-008-F not applicable UBERON:0002107 not applicable West Haven 84.0 8.04 f N m WH-009.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003102 electrospray ionization (positive) reverse phase (polar-C18) WH-009-F not applicable m liver Middle not specified not applicable not applicable 8/8/2023 14:00 United States of America Suburban 41.26948|-072.98177 not applicable not applicable _WH-009-F not applicable UBERON:0002107 not applicable West Haven 91.0 9.38 f N m WH-010.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003103 electrospray ionization (positive) reverse phase (polar-C18) WH-010-F not applicable f liver Middle not specified not applicable not applicable 8/8/2023 14:00 United States of America Suburban 41.26948|-072.98177 not applicable not applicable _WH-010-F not applicable UBERON:0002107 not applicable West Haven 70.0 3.74 f N f WH-011.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003104 electrospray ionization (positive) reverse phase (polar-C18) WH-011-F not applicable f liver Middle not specified not applicable not applicable 8/8/2023 14:00 United States of America Suburban 41.26948|-072.98177 not applicable not applicable _WH-011-F not applicable UBERON:0002107 not applicable West Haven 77.0 6.19 m N f WH-012.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003105 electrospray ionization (positive) reverse phase (polar-C18) WH-012-F not applicable f liver Middle not specified not applicable not applicable 8/8/2023 14:00 United States of America Suburban 41.26948|-072.98177 not applicable not applicable _WH-012-F not applicable UBERON:0002107 not applicable West Haven 70.0 4.41 m N f WH-013.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003106 electrospray ionization (positive) reverse phase (polar-C18) WH-013-F not applicable f liver Middle not specified not applicable not applicable 8/8/2023 14:00 United States of America Suburban 41.26948|-072.98177 not applicable not applicable _WH-013-F not applicable UBERON:0002107 not applicable West Haven 79.0 6.05 m N f WH-014.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003107 electrospray ionization (positive) reverse phase (polar-C18) WH-014-F not applicable f liver Middle not specified not applicable not applicable 8/8/2023 14:00 United States of America Suburban 41.26948|-072.98177 not applicable not applicable _WH-014-F not applicable UBERON:0002107 not applicable West Haven 86.0 9.5 m N f WH-015.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003108 electrospray ionization (positive) reverse phase (polar-C18) WH-015-F not applicable f liver Middle not specified not applicable not applicable 8/8/2023 14:00 United States of America Suburban 41.26948|-072.98177 not applicable not applicable _WH-015-F not applicable UBERON:0002107 not applicable West Haven 79.0 6.17 m N f WH-016.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003109 electrospray ionization (positive) reverse phase (polar-C18) WH-016-F not applicable f liver Middle not specified not applicable not applicable 8/8/2023 14:00 United States of America Suburban 41.26948|-072.98177 not applicable not applicable _WH-016-F not applicable UBERON:0002107 not applicable West Haven 94.0 11.47 f N f WH-017.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003110 electrospray ionization (positive) reverse phase (polar-C18) WH-017-F not applicable f liver Middle not specified not applicable not applicable 8/8/2023 14:00 United States of America Suburban 41.26948|-072.98177 not applicable not applicable _WH-017-F not applicable UBERON:0002107 not applicable West Haven 70.0 4.67 f N f WH-018.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003111 electrospray ionization (positive) reverse phase (polar-C18) WH-018-F not applicable m liver Middle not specified not applicable not applicable 8/8/2023 14:00 United States of America Suburban 41.26948|-072.98177 not applicable not applicable _WH-018-F not applicable UBERON:0002107 not applicable West Haven 72.0 5.31 m N m WH-019.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003112 electrospray ionization (positive) reverse phase (polar-C18) WH-019-F not applicable m liver Middle not specified not applicable not applicable 8/8/2023 14:00 United States of America Suburban 41.26948|-072.98177 not applicable not applicable _WH-019-F not applicable UBERON:0002107 not applicable West Haven 81.0 7.61 m N m WH-020.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003113 electrospray ionization (positive) reverse phase (polar-C18) WH-020-F not applicable m liver Middle not specified not applicable not applicable 8/8/2023 14:00 United States of America Suburban 41.26948|-072.98177 not applicable not applicable _WH-020-F not applicable UBERON:0002107 not applicable West Haven 64.0 3.37 m N m BR-001.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003114 electrospray ionization (positive) reverse phase (polar-C18) BR-001-F not applicable m liver Middle not specified not applicable not applicable 8/9/2023 13:00 United States of America Suburban 41.26380|-072.80872 not applicable not applicable _BR-001-F not applicable UBERON:0002107 not applicable Branford 3.79 70.0 m N m BR-002.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003115 electrospray ionization (positive) reverse phase (polar-C18) BR-002-F not applicable m liver Middle not specified not applicable not applicable 8/9/2023 13:00 United States of America Suburban 41.26380|-072.80872 not applicable not applicable _BR-002-F not applicable UBERON:0002107 not applicable Branford 2.87 60.0 m N m BR-003.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003116 electrospray ionization (positive) reverse phase (polar-C18) BR-003-F not applicable f liver Middle not specified not applicable not applicable 8/9/2023 13:00 United States of America Suburban 41.26380|-072.80872 not applicable not applicable _BR-003-F not applicable UBERON:0002107 not applicable Branford 3.26 65.0 f N f BR-004.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003117 electrospray ionization (positive) reverse phase (polar-C18) BR-004-F not applicable f liver Middle not specified not applicable not applicable 8/9/2023 13:00 United States of America Suburban 41.26380|-072.80872 not applicable not applicable _BR-004-F not applicable UBERON:0002107 not applicable Branford 3.89 60.0 f N f BR-005.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003118 electrospray ionization (positive) reverse phase (polar-C18) BR-005-F not applicable m liver Middle not specified not applicable not applicable 8/9/2023 13:00 United States of America Suburban 41.26380|-072.80872 not applicable not applicable _BR-005-F not applicable UBERON:0002107 not applicable Branford 4.52 69.0 m N m BR-006.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003119 electrospray ionization (positive) reverse phase (polar-C18) BR-006-F not applicable m liver Middle not specified not applicable not applicable 8/9/2023 13:00 United States of America Suburban 41.26380|-072.80872 not applicable not applicable _BR-006-F not applicable UBERON:0002107 not applicable Branford 6.71 76.0 m N m BR-007.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003120 electrospray ionization (positive) reverse phase (polar-C18) BR-007-F not applicable m liver Middle not specified not applicable not applicable 8/9/2023 13:00 United States of America Suburban 41.26380|-072.80872 not applicable not applicable _BR-007-F not applicable UBERON:0002107 not applicable Branford 4.14 69.0 m N m BR-008.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003121 electrospray ionization (positive) reverse phase (polar-C18) BR-008-F not applicable m liver Middle not specified not applicable not applicable 8/9/2023 13:00 United States of America Suburban 41.26380|-072.80872 not applicable not applicable _BR-008-F not applicable UBERON:0002107 not applicable Branford 2.69 61.0 m N m BR-009.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003122 electrospray ionization (positive) reverse phase (polar-C18) BR-009-F not applicable m liver Middle not specified not applicable not applicable 8/9/2023 13:00 United States of America Suburban 41.26380|-072.80872 not applicable not applicable _BR-009-F not applicable UBERON:0002107 not applicable Branford 5.45 75.0 m N m BR-010.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003123 electrospray ionization (positive) reverse phase (polar-C18) BR-010-F not applicable m liver Middle not specified not applicable not applicable 8/9/2023 13:00 United States of America Suburban 41.26380|-072.80872 not applicable not applicable _BR-010-F not applicable UBERON:0002107 not applicable Branford 2.78 60.0 m N m BR-011.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003124 electrospray ionization (positive) reverse phase (polar-C18) BR-011-F not applicable m liver Middle not specified not applicable not applicable 8/9/2023 13:00 United States of America Suburban 41.26380|-072.80872 not applicable not applicable _BR-011-F not applicable UBERON:0002107 not applicable Branford 3.64 64.0 m N m BR-012.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003125 electrospray ionization (positive) reverse phase (polar-C18) BR-012-F not applicable f liver Middle not specified not applicable not applicable 8/9/2023 13:00 United States of America Suburban 41.26380|-072.80872 not applicable not applicable _BR-012-F not applicable UBERON:0002107 not applicable Branford 3.89 66.0 f N f BR-013.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003126 electrospray ionization (positive) reverse phase (polar-C18) BR-013-F not applicable f liver Middle not specified not applicable not applicable 8/9/2023 13:00 United States of America Suburban 41.26380|-072.80872 not applicable not applicable _BR-013-F not applicable UBERON:0002107 not applicable Branford 5.12 74.0 f N f BR-014.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003127 electrospray ionization (positive) reverse phase (polar-C18) BR-014-F not applicable f liver Middle not specified not applicable not applicable 8/9/2023 13:00 United States of America Suburban 41.26380|-072.80872 not applicable not applicable _BR-014-F not applicable UBERON:0002107 not applicable Branford 4.44 72.0 f N f BR-015.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003128 electrospray ionization (positive) reverse phase (polar-C18) BR-015-F not applicable f liver Middle not specified not applicable not applicable 8/9/2023 13:00 United States of America Suburban 41.26380|-072.80872 not applicable not applicable _BR-015-F not applicable UBERON:0002107 not applicable Branford 3.96 67.0 f N f BR-016.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003129 electrospray ionization (positive) reverse phase (polar-C18) BR-016-F not applicable f liver Middle not specified not applicable not applicable 8/9/2023 13:00 United States of America Suburban 41.26380|-072.80872 not applicable not applicable _BR-016-F not applicable UBERON:0002107 not applicable Branford 6.01 76.0 f N f BR-017.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003130 electrospray ionization (positive) reverse phase (polar-C18) BR-017-F not applicable f liver Middle not specified not applicable not applicable 8/9/2023 13:00 United States of America Suburban 41.26380|-072.80872 not applicable not applicable _BR-017-F not applicable UBERON:0002107 not applicable Branford 7.27 79.0 f N f BR-018.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003131 electrospray ionization (positive) reverse phase (polar-C18) BR-018-F not applicable f liver Middle not specified not applicable not applicable 8/9/2023 13:00 United States of America Suburban 41.26380|-072.80872 not applicable not applicable _BR-018-F not applicable UBERON:0002107 not applicable Branford 3.35 64.0 f N f BR-019.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003132 electrospray ionization (positive) reverse phase (polar-C18) BR-019-F not applicable m liver Middle not specified not applicable not applicable 8/9/2023 13:00 United States of America Suburban 41.26380|-072.80872 not applicable not applicable _BR-019-F not applicable UBERON:0002107 not applicable Branford 2.6 59.0 m N m BR-020.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003133 electrospray ionization (positive) reverse phase (polar-C18) BR-020-F not applicable m liver Middle not specified not applicable not applicable 8/9/2023 13:00 United States of America Suburban 41.26380|-072.80872 not applicable not applicable _BR-020-F not applicable UBERON:0002107 not applicable Branford 3.62 63.0 m N m BP-001.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003134 electrospray ionization (positive) reverse phase (polar-C18) BP-001-F not applicable f liver Middle not specified not applicable not applicable 8/10/2023 13:00 United States of America Suburban 41.16817|-073.16572 not applicable not applicable _BP-001-F not applicable UBERON:0002107 not applicable Bridgeport 92.0 11.29 f N f BP-002.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003135 electrospray ionization (positive) reverse phase (polar-C18) BP-002-F not applicable f liver Middle not specified not applicable not applicable 8/10/2023 13:00 United States of America Suburban 41.16817|-073.16572 not applicable not applicable _BP-002-F not applicable UBERON:0002107 not applicable Bridgeport 102.0 12.91 f N f BP-003.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003136 electrospray ionization (positive) reverse phase (polar-C18) BP-003-F not applicable m liver Middle not specified not applicable not applicable 8/10/2023 13:00 United States of America Suburban 41.16817|-073.16572 not applicable not applicable _BP-003-F not applicable UBERON:0002107 not applicable Bridgeport 104.0 14.26 f Y m BP-004.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003137 electrospray ionization (positive) reverse phase (polar-C18) BP-004-F not applicable f liver Middle not specified not applicable not applicable 8/10/2023 13:00 United States of America Suburban 41.16817|-073.16572 not applicable not applicable _BP-004-F not applicable UBERON:0002107 not applicable Bridgeport 93.0 11.33 f N f BP-005.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003138 electrospray ionization (positive) reverse phase (polar-C18) BP-005-F not applicable m liver Middle not specified not applicable not applicable 8/10/2023 13:00 United States of America Suburban 41.16817|-073.16572 not applicable not applicable _BP-005-F not applicable UBERON:0002107 not applicable Bridgeport 81.0 7.41 f N m BP-006.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003139 electrospray ionization (positive) reverse phase (polar-C18) BP-006-F not applicable f liver Middle not specified not applicable not applicable 8/10/2023 13:00 United States of America Suburban 41.16817|-073.16572 not applicable not applicable _BP-006-F not applicable UBERON:0002107 not applicable Bridgeport 71.0 5.62 m N f BP-007.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003140 electrospray ionization (positive) reverse phase (polar-C18) BP-007-F not applicable f liver Middle not specified not applicable not applicable 8/10/2023 13:00 United States of America Suburban 41.16817|-073.16572 not applicable not applicable _BP-007-F not applicable UBERON:0002107 not applicable Bridgeport 79.0 7.93 m N f BP-008.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003141 electrospray ionization (positive) reverse phase (polar-C18) BP-008-F not applicable f liver Middle not specified not applicable not applicable 8/10/2023 13:00 United States of America Suburban 41.16817|-073.16572 not applicable not applicable _BP-008-F not applicable UBERON:0002107 not applicable Bridgeport 81.0 8.48 m N f BP-009.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003142 electrospray ionization (positive) reverse phase (polar-C18) BP-009-F not applicable f liver Middle not specified not applicable not applicable 8/10/2023 13:00 United States of America Suburban 41.16817|-073.16572 not applicable not applicable _BP-009-F not applicable UBERON:0002107 not applicable Bridgeport 89.0 8.81 f N f BP-010.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003143 electrospray ionization (positive) reverse phase (polar-C18) BP-010-F not applicable f liver Middle not specified not applicable not applicable 8/10/2023 13:00 United States of America Suburban 41.16817|-073.16572 not applicable not applicable _BP-010-F not applicable UBERON:0002107 not applicable Bridgeport 87.0 9.96 f N f BP-011.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003144 electrospray ionization (positive) reverse phase (polar-C18) BP-011-F not applicable m liver Middle not specified not applicable not applicable 8/10/2023 13:00 United States of America Suburban 41.16817|-073.16572 not applicable not applicable _BP-011-F not applicable UBERON:0002107 not applicable Bridgeport 79.0 7.08 f N m BP-012.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003145 electrospray ionization (positive) reverse phase (polar-C18) BP-012-F not applicable m liver Middle not specified not applicable not applicable 8/10/2023 13:00 United States of America Suburban 41.16817|-073.16572 not applicable not applicable _BP-012-F not applicable UBERON:0002107 not applicable Bridgeport 66.0 4.34 f N m BP-013.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003146 electrospray ionization (positive) reverse phase (polar-C18) BP-013-F not applicable m liver Middle not specified not applicable not applicable 8/10/2023 13:00 United States of America Suburban 41.16817|-073.16572 not applicable not applicable _BP-013-F not applicable UBERON:0002107 not applicable Bridgeport 73.0 5.25 f N m BP-014.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003147 electrospray ionization (positive) reverse phase (polar-C18) BP-014-F not applicable m liver Middle not specified not applicable not applicable 8/10/2023 13:00 United States of America Suburban 41.16817|-073.16572 not applicable not applicable _BP-014-F not applicable UBERON:0002107 not applicable Bridgeport 69.0 4.22 m N m BP-015.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003148 electrospray ionization (positive) reverse phase (polar-C18) BP-015-F not applicable m liver Middle not specified not applicable not applicable 8/10/2023 13:00 United States of America Suburban 41.16817|-073.16572 not applicable not applicable _BP-015-F not applicable UBERON:0002107 not applicable Bridgeport 76.0 6.29 m N m BP-016.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003149 electrospray ionization (positive) reverse phase (polar-C18) BP-016-F not applicable f liver Middle not specified not applicable not applicable 8/10/2023 13:00 United States of America Suburban 41.16817|-073.16572 not applicable not applicable _BP-016-F not applicable UBERON:0002107 not applicable Bridgeport 72.0 4.66 m N f BP-017.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003150 electrospray ionization (positive) reverse phase (polar-C18) BP-017-F not applicable f liver Middle not specified not applicable not applicable 8/10/2023 13:00 United States of America Suburban 41.16817|-073.16572 not applicable not applicable _BP-017-F not applicable UBERON:0002107 not applicable Bridgeport 75.0 6.42 m N f BP-018.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003151 electrospray ionization (positive) reverse phase (polar-C18) BP-018-F not applicable m liver Middle not specified not applicable not applicable 8/10/2023 13:00 United States of America Suburban 41.16817|-073.16572 not applicable not applicable _BP-018-F not applicable UBERON:0002107 not applicable Bridgeport 74.0 4.43 m N m BP-019.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003152 electrospray ionization (positive) reverse phase (polar-C18) BP-019-F not applicable m liver Middle not specified not applicable not applicable 8/10/2023 13:00 United States of America Suburban 41.16817|-073.16572 not applicable not applicable _BP-019-F not applicable UBERON:0002107 not applicable Bridgeport 75.0 6.09 f N m BP-020.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003153 electrospray ionization (positive) reverse phase (polar-C18) BP-020-F not applicable m liver Middle not specified not applicable not applicable 8/10/2023 13:00 United States of America Suburban 41.16817|-073.16572 not applicable not applicable _BP-020-F not applicable UBERON:0002107 not applicable Bridgeport 80.0 7.58 m N m ST-001.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003154 electrospray ionization (positive) reverse phase (polar-C18) ST-001-F not applicable f liver Middle not specified not applicable not applicable 8/11/2023 11:00 United States of America Suburban 41.17902|-073.12448 not applicable not applicable _ST-001-F not applicable UBERON:0002107 not applicable Stratford 77.0 5.83 f N f ST-002.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003155 electrospray ionization (positive) reverse phase (polar-C18) ST-002-F not applicable f liver Middle not specified not applicable not applicable 8/11/2023 11:00 United States of America Suburban 41.17902|-073.12448 not applicable not applicable _ST-002-F not applicable UBERON:0002107 not applicable Stratford 86.0 9.17 m N f ST-003.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003156 electrospray ionization (positive) reverse phase (polar-C18) ST-003-F not applicable f liver Middle not specified not applicable not applicable 8/11/2023 11:00 United States of America Suburban 41.17902|-073.12448 not applicable not applicable _ST-003-F not applicable UBERON:0002107 not applicable Stratford 90.0 8.56 f N f ST-004.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003157 electrospray ionization (positive) reverse phase (polar-C18) ST-004-F not applicable f liver Middle not specified not applicable not applicable 8/11/2023 11:00 United States of America Suburban 41.17902|-073.12448 not applicable not applicable _ST-004-F not applicable UBERON:0002107 not applicable Stratford 67.0 3.35 m N f ST-005.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003158 electrospray ionization (positive) reverse phase (polar-C18) ST-005-F not applicable f liver Middle not specified not applicable not applicable 8/11/2023 11:00 United States of America Suburban 41.17902|-073.12448 not applicable not applicable _ST-005-F not applicable UBERON:0002107 not applicable Stratford 84.0 7.85 f N f ST-006.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003159 electrospray ionization (positive) reverse phase (polar-C18) ST-006-F not applicable m liver Middle not specified not applicable not applicable 8/11/2023 11:00 United States of America Suburban 41.17902|-073.12448 not applicable not applicable _ST-006-F not applicable UBERON:0002107 not applicable Stratford 73.0 5.54 f N m ST-007.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003160 electrospray ionization (positive) reverse phase (polar-C18) ST-007-F not applicable m liver Middle not specified not applicable not applicable 8/11/2023 11:00 United States of America Suburban 41.17902|-073.12448 not applicable not applicable _ST-007-F not applicable UBERON:0002107 not applicable Stratford 63.0 3.44 m N m ST-008.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003161 electrospray ionization (positive) reverse phase (polar-C18) ST-008-F not applicable m liver Middle not specified not applicable not applicable 8/11/2023 11:00 United States of America Suburban 41.17902|-073.12448 not applicable not applicable _ST-008-F not applicable UBERON:0002107 not applicable Stratford 69.0 4.06 m N m ST-009.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003162 electrospray ionization (positive) reverse phase (polar-C18) ST-009-F not applicable f liver Middle not specified not applicable not applicable 8/11/2023 11:00 United States of America Suburban 41.17902|-073.12448 not applicable not applicable _ST-009-F not applicable UBERON:0002107 not applicable Stratford 73.0 4.53 m N f ST-010.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003163 electrospray ionization (positive) reverse phase (polar-C18) ST-010-F not applicable f liver Middle not specified not applicable not applicable 8/11/2023 11:00 United States of America Suburban 41.17902|-073.12448 not applicable not applicable _ST-010-F not applicable UBERON:0002107 not applicable Stratford 77.0 6.26 f N f ST-011.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003164 electrospray ionization (positive) reverse phase (polar-C18) ST-011-F not applicable f liver Middle not specified not applicable not applicable 8/11/2023 11:00 United States of America Suburban 41.17902|-073.12448 not applicable not applicable _ST-011-F not applicable UBERON:0002107 not applicable Stratford 72.0 5.04 f N f ST-012.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003165 electrospray ionization (positive) reverse phase (polar-C18) ST-012-F not applicable f liver Middle not specified not applicable not applicable 8/11/2023 11:00 United States of America Suburban 41.17902|-073.12448 not applicable not applicable _ST-012-F not applicable UBERON:0002107 not applicable Stratford 73.0 5.13 f N f ST-013.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003166 electrospray ionization (positive) reverse phase (polar-C18) ST-013-F not applicable f liver Middle not specified not applicable not applicable 8/11/2023 11:00 United States of America Suburban 41.17902|-073.12448 not applicable not applicable _ST-013-F not applicable UBERON:0002107 not applicable Stratford 69.0 3.81 f N f ST-014.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003167 electrospray ionization (positive) reverse phase (polar-C18) ST-014-F not applicable m liver Middle not specified not applicable not applicable 8/11/2023 11:00 United States of America Suburban 41.17902|-073.12448 not applicable not applicable _ST-014-F not applicable UBERON:0002107 not applicable Stratford 75.0 5.95 f N m ST-015.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003168 electrospray ionization (positive) reverse phase (polar-C18) ST-015-F not applicable m liver Middle not specified not applicable not applicable 8/11/2023 11:00 United States of America Suburban 41.17902|-073.12448 not applicable not applicable _ST-015-F not applicable UBERON:0002107 not applicable Stratford 72.0 4.53 f N m ST-016.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003169 electrospray ionization (positive) reverse phase (polar-C18) ST-016-F not applicable m liver Middle not specified not applicable not applicable 8/11/2023 11:00 United States of America Suburban 41.17902|-073.12448 not applicable not applicable _ST-016-F not applicable UBERON:0002107 not applicable Stratford 69.0 3.82 f N m ST-017.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003170 electrospray ionization (positive) reverse phase (polar-C18) ST-017-F not applicable m liver Middle not specified not applicable not applicable 8/11/2023 11:00 United States of America Suburban 41.17902|-073.12448 not applicable not applicable _ST-017-F not applicable UBERON:0002107 not applicable Stratford 63.0 2.99 f N m ST-018.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003171 electrospray ionization (positive) reverse phase (polar-C18) ST-018-F not applicable m liver Middle not specified not applicable not applicable 8/11/2023 11:00 United States of America Suburban 41.17902|-073.12448 not applicable not applicable _ST-018-F not applicable UBERON:0002107 not applicable Stratford 74.0 5.2 m N m ST-019.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003172 electrospray ionization (positive) reverse phase (polar-C18) ST-019-F not applicable f liver Middle not specified not applicable not applicable 8/11/2023 11:00 United States of America Suburban 41.17902|-073.12448 not applicable not applicable _ST-019-F not applicable UBERON:0002107 not applicable Stratford 66.0 3.55 m N f ST-020.mzML animal tissue 8078|Fundulus heteroclitus 2024 dissection methanol-water (1:1) sulfadimethoxine Orbitrap Exploris 240|MS:1003173 electrospray ionization (positive) reverse phase (polar-C18) ST-020-F not applicable m liver Middle not specified not applicable not applicable 8/11/2023 11:00 United States of America Suburban 41.17902|-073.12448 not applicable not applicable _ST-020-F not applicable UBERON:0002107 not applicable Stratford 64.0 3.22 m N m nf_output/GNPS-LIBRARY.mgf.tsv0000644000000000000000000000000114647561701014760 0ustar rootroot nf_output/GNPS-NIST14-MATCHES.mgf.tsv0000644000000000000000000000000114647561676015673 0ustar rootroot nf_output/GNPS-NUTRI-METAB-FEM-POS.mgf.tsv0000644000000000000000000000000114647561701016447 0ustar rootroot nf_output/MMV_NEGATIVE.mgf.tsv0000644000000000000000000000000114647561676015043 0ustar rootroot nf_output/LEAFBOT.mgf.tsv0000644000000000000000000000000114647561674014174 0ustar rootroot nf_output/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf.tsv0000644000000000000000000000000114647561702017070 0ustar rootroot nf_output/GNPS-SCIEX-LIBRARY.mgf.tsv0000644000000000000000000000000114647561673015641 0ustar rootroot nf_output/networking/0000755000000000000000000000000014647561652014006 5ustar rootrootnf_output/GNPS-NIH-CLINICALCOLLECTION2.mgf.tsv0000644000000000000000000000000114647561702017105 0ustar rootroot nf_output/HMDB.mgf.tsv0000644000000000000000000000000114647561702013622 0ustar rootroot nf_output/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf.tsv0000644000000000000000000000000114647561702020265 0ustar rootroot nf_output/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf.tsv0000644000000000000000000000000114647561676017222 0ustar rootroot nf_output/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf.tsv0000644000000000000000000000000114647561701017132 0ustar rootroot nf_output/LDB_NEGATIVE.mgf.tsv0000644000000000000000000000000114647561702014773 0ustar rootroot nf_output/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf.tsv0000644000000000000000000000000114647561701017502 0ustar rootroot nf_output/PNNL-LIPIDS-NEGATIVE.mgf.tsv0000644000000000000000000000000114647561702016041 0ustar rootroot nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf.tsv0000644000000000000000000000000114647561674022133 0ustar rootroot nf_output/SUMNER.mgf.tsv0000644000000000000000000000000114647561702014121 0ustar rootroot nf_output/GNPS-SELLECKCHEM-FDA-PART1.mgf.tsv0000644000000000000000000000000114647561702016611 0ustar rootroot nf_output/MASSBANKEU.mgf.tsv0000644000000000000000000000000114647561702014541 0ustar rootroot nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf.tsv0000644000000000000000000000000114647561702022163 0ustar rootroot nf_output/UM-NPDC.mgf.tsv0000644000000000000000000000000114647561701014152 0ustar rootroot nf_output/GNPS-MSMLS.mgf.tsv0000644000000000000000000000000114647561702014550 0ustar rootroot nf_output/ELIXDB-LICHEN-DATABASE.mgf.tsv0000644000000000000000000000000114647561672016167 0ustar rootroot nf_output/GNPS-IOBA-NHC.mgf.tsv0000644000000000000000000000000114647561701014774 0ustar rootroot nf_output/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf.tsv0000644000000000000000000000000114647561702017635 0ustar rootroot nf_output/GNPS-FAULKNERLEGACY.mgf.tsv0000644000000000000000000000000114647561677015764 0ustar rootroot nf_output/GNPS-D2-AMINO-LIPID-LIBRARY.mgf.tsv0000644000000000000000000000000114647561675016735 0ustar rootroot nf_output/CMMC-REFRAME-POSITIVE-LIBRARY.mgf.tsv0000644000000000000000000000000114647561677017263 0ustar rootroot nf_output/XANTHONES-DB.mgf.tsv0000644000000000000000000000000114647561674014752 0ustar rootroot nf_output/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf.tsv0000644000000000000000000000000114647561702020325 0ustar rootroot nf_output/MSNLIB-NEGATIVE.mgf.tsv0000644000000000000000000000000114647561677015307 0ustar rootroot nf_resume_cmd.sh0000644000000000000000000000121114647561630012725 0ustar rootrootnextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/86efa625033f49b5a6ce685fae6d1112/job_parameters.yaml -w /data/nf_data/server/nf_work/86efa625033f49b5a6ce685fae6d1112 -with-report /data/nf_data/server/nf_tasks/86efa625033f49b5a6ce685fae6d1112/job_report.html -with-timeline /data/nf_data/server/nf_tasks/86efa625033f49b5a6ce685fae6d1112/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/86efa625033f49b5a6ce685fae6d1112/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/86efa625033f49b5a6ce685fae6d1112 -c /app/launchserver/nextflow.configsubmission_parameters.yaml0000644000000000000000000000172014647561630015072 0ustar rootrootcreate_time: 2024-07-22 16:01:41 PDT-0700 description: FBMN_PRJ2 featurefindingtool: MZMINE fragment_tolerance: '0.02' input_libraries: LIBRARYLOCATION/LC/LIBRARY input_raw_spectra: USERUPLOAD/marwa38/PRJ2/dataset input_supplemental_edges: USERUPLOAD/marwa38/PRJ2/mzminev4.1/PRJ2_features_edges_msannotation.csv inputfeatures: USERUPLOAD/marwa38/PRJ2/mzminev4.1/PRJ2_features_quant.csv inputspectra: USERUPLOAD/marwa38/PRJ2/mzminev4.1/PRJ2_features.mgf library_analog_search: '0' library_min_cosine: '0.7' library_min_matched_peaks: '4' library_topk: '1' metadata_filename: USERUPLOAD/marwa38/Bolnick/PRJ2/gnps_metadata.tsv min_peak_intensity: '0.0' networking_max_shift: '1999' networking_min_cosine: '0.7' networking_min_matched_peaks: '4' normalization: None pm_tolerance: '0.02' precursor_filter: 'yes' task: 86efa625033f49b5a6ce685fae6d1112 window_filter: 'yes' workflow_version: SERVER:0.1.2;WORKFLOW:2024.06.24 workflowname: feature_based_molecular_networking_workflow workflowdisplay.yaml0000644000000000000000000002456714647561630013732 0ustar rootrootname: feature_based_molecular_networking_workflow displayname: STUFF Views: - name: Cluster Summary displayname: Cluster Summary viewname: clustersummary displaytype: datatable 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: "Compound_Name" data: "Compound_Name" columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Spectrum
View Box Plot `;}}]' - name: Library Results displayname: Library Results viewname: librarymatches displaytype: 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: "Adduct" data: Adduct - title: "Library" data: Organism - title: "Precursor m/z" data: SpecMZ - title: "Cosine" data: MQScore - title: "Shared Peaks" data: SharedPeaks - title: "MassDiff" data: MassDiff - title: "SpectrumID" data: SpectrumID - title: "Smiles" data: Smiles columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Mirror `;}}, {"targets": 11,"data": null,"render": function ( data, type, row, meta ) { return ` `;}},]' - name: Files Summary displayname: Files Summary viewname: filesummary displaytype: datatable parameters: filename: nf_output/filesummary/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: Network Pairs List displayname: Pairs List viewname: pairslist displaytype: datatable_serverbig parameters: filename: nf_output/networking/filtered_pairs.tsv columns: - title: "View" data: - title: "CLUSTERID1" data: CLUSTERID1 - title: "CLUSTERID2" data: CLUSTERID2 - title: "DeltaMZ" data: DeltaMZ - title: "DeltaMZ" data: DeltaMZ - title: "Cosine" data: Cosine - title: "MatchedPeaks" data: MatchedPeaks columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Mirror `;}}]' - name: Network Unfiltered Pairs List displayname: Pairs Unfiltered List viewname: unfilteredpairslist displaytype: datatable_serverbig parameters: filename: nf_output/networking/merged_pairs.tsv columns: - title: "View" data: - title: "CLUSTERID1" data: CLUSTERID1 - title: "CLUSTERID2" data: CLUSTERID2 - title: "DeltaMZ" data: DeltaMZ - title: "DeltaMZ" data: DeltaMZ - title: "Cosine" data: Cosine - title: "MatchedPeaks" data: MatchedPeaks 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/spectra_reformatted.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/spectra_reformatted.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: 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/spectra_reformatted.mgf - name: Download Quantification File displayname: Download Quantification File viewname: quantificationdownload displaytype: download parameters: filename: nf_output/clustering/featuretable_reformated.csv - name: section displayname: Downstream Analysis viewname: section displaytype: section - name: Downstream Analysis - Run Chemwalker Analysis displayname: Downstream Analysis - Run Chemwalker Analysis viewname: downstreamchemwalker displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:chemwalker_nextflow_workflow hashparam: - taskid:[task] - workflow:GNPS2 - description:Downstream from [task] Feature Based Molecular Networking - name: Downstream Analysis - Hitchhiker Statistics Guide displayname: Downstream Analysis - Hitchhiker Statistics Guide viewname: downstreamhitchhiker displaytype: linkout parameters: baseurl: https://fbmn-statsguide.gnps2.org/Data_Preparation - 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/spectra_reformatted.mgf - description:Downstream from [task] Feature Based 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/spectra_reformatted.mgf - description:Downstream from [task] Feature Based Molecular Networking