flow_filelinking.yaml0000644000000000000000000001146614647566117014013 0ustar rootroot- 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/0000755000000000000000000000000014647566117012770 5ustar rootrootinput_libraries/GNPS-COLLECTIONS-MISC.mgf0000777000000000000000000000000014647566117033722 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgfustar rootrootinput_libraries/HCE-CELL-LYSATE-LIPIDS.mgf0000777000000000000000000000000014647566117033764 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.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.mgf0000777000000000000000000000000014647566117043043 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar rootrootinput_libraries/BILELIB19.mgf0000777000000000000000000000000014647566117030222 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgfustar rootrootinput_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf0000777000000000000000000000000014647566117037044 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgfustar rootrootinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf0000777000000000000000000000000014647566117036772 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgfustar rootrootinput_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf0000777000000000000000000000000014647566117035772 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-NEGATIVE-LIBRARY.mgfustar rootrootinput_libraries/CMMC-LIBRARY.mgf0000777000000000000000000000000014647566117031234 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-LIBRARY.mgfustar rootrootinput_libraries/LDB_NEGATIVE.mgf0000777000000000000000000000000014647566117031340 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgfustar rootrootinput_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf0000777000000000000000000000000014647566117040160 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgfustar rootrootinput_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf0000777000000000000000000000000014647566117034472 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgfustar rootrootinput_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf0000777000000000000000000000000014647566117036560 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgfustar rootrootinput_libraries/MASSBANKEU.mgf0000777000000000000000000000000014647566117030654 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgfustar rootrootinput_libraries/HMDB.mgf0000777000000000000000000000000014647566117027016 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgfustar rootrootinput_libraries/BERKELEY-LAB.mgf0000777000000000000000000000000014647566117031166 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgfustar rootrootinput_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf0000777000000000000000000000000014647566117035564 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgfustar rootrootinput_libraries/PSU-MSMLS.mgf0000777000000000000000000000000014647566117030472 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgfustar rootrootinput_libraries/LEAFBOT.mgf0000777000000000000000000000000014647566117027722 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgfustar rootrootinput_libraries/GNPS-IOBA-NHC.mgf0000777000000000000000000000000014647566117031344 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgfustar rootrootinput_libraries/GNPS-LIBRARY.mgf0000777000000000000000000000000014647566117031314 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgfustar rootrootinput_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf0000777000000000000000000000000014647566117034412 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgfustar rootrootinput_libraries/GNPS-EMBL-MCF.mgf0000777000000000000000000000000014647566117031350 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.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.mgf0000777000000000000000000000000014647566117042743 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar rootrootinput_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf0000777000000000000000000000000014647566117034776 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgfustar rootrootinput_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf0000777000000000000000000000000014647566117034044 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgfustar rootrootinput_libraries/GNPS-NIST14-MATCHES.mgf0000777000000000000000000000000014647566117033114 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgfustar rootrootinput_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf0000777000000000000000000000000014647566117034574 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgfustar rootrootinput_libraries/GNPS-SCIEX-LIBRARY.mgf0000777000000000000000000000000014647566117033036 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgfustar rootrootinput_libraries/SUMNER.mgf0000777000000000000000000000000014647566117027614 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgfustar rootrootinput_libraries/RESPECT.mgf0000777000000000000000000000000014647566117030004 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgfustar rootrootinput_libraries/LDB_POSITIVE.mgf0000777000000000000000000000000014647566117031440 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgfustar rootrootinput_libraries/GNPS-FAULKNERLEGACY.mgf0000777000000000000000000000000014647566117033274 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgfustar rootrootinput_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf0000777000000000000000000000000014647566117035616 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgfustar rootrootinput_libraries/NEO-MSMS.mgf0000777000000000000000000000000014647566117030166 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgfustar rootrootinput_libraries/MMV_NEGATIVE.mgf0000777000000000000000000000000014647566117031434 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgfustar rootrootinput_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf0000777000000000000000000000000014647566117034774 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf0000777000000000000000000000000014647566117040124 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgfustar rootrootinput_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf0000777000000000000000000000000014647566117035222 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgfustar rootrootinput_libraries/MSNLIB-POSITIVE.mgf0000777000000000000000000000000014647566117032242 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-POSITIVE.mgfustar rootrootinput_libraries/XANTHONES-DB.mgf0000777000000000000000000000000014647566117031256 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgfustar rootroot././@LongLink0000644000000000000000000000015000000000000011576 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgfinput_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf0000777000000000000000000000000014647566117042154 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar rootrootinput_libraries/BMDMS-NP.mgf0000777000000000000000000000000014647566117030124 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgfustar rootrootinput_libraries/CASMI.mgf0000777000000000000000000000000014647566117027262 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgfustar rootrootinput_libraries/PNNL-LIPIDS-NEGATIVE.mgf0000777000000000000000000000000014647566117033454 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgfustar rootrootinput_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf0000777000000000000000000000000014647566117034216 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgfustar rootrootinput_libraries/ELIXDB-LICHEN-DATABASE.mgf0000777000000000000000000000000014647566117033714 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf0000777000000000000000000000000014647566117040224 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgfustar rootrootinput_libraries/MSNLIB-NEGATIVE.mgf0000777000000000000000000000000014647566117032142 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.mgfustar rootrootinput_libraries/MIADB.mgf0000777000000000000000000000000014647566117027222 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgfustar rootrootinput_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf0000777000000000000000000000000014647566117034276 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgfustar rootrootinput_libraries/IQAMDB.mgf0000777000000000000000000000000014647566117027464 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgfustar rootrootinput_libraries/MMV_POSITIVE.mgf0000777000000000000000000000000014647566117031534 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgfustar rootrootinput_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf0000777000000000000000000000000014647566117035640 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgfustar rootrootinput_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf0000777000000000000000000000000014647566117035562 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgfustar rootrootinput_libraries/PNNL-LIPIDS-POSITIVE.mgf0000777000000000000000000000000014647566117033554 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgfustar rootrootinput_libraries/MASSBANK.mgf0000777000000000000000000000000014647566117030170 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgfustar rootrootinput_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf0000777000000000000000000000000014647566117035532 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgfustar rootrootinput_libraries/MONA.mgf0000777000000000000000000000000014647566117027056 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgfustar rootrootinput_libraries/GNPS-MSMLS.mgf0000777000000000000000000000000014647566117030672 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgfustar rootrootinput_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf0000777000000000000000000000000014647566117036072 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-POSITIVE-LIBRARY.mgfustar rootrootinput_libraries/PHENOLICSDB.mgf0000777000000000000000000000000014647566117031056 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgfustar rootrootinput_libraries/UM-NPDC.mgf0000777000000000000000000000000014647566117027700 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgfustar rootrootinput_raw_spectra/0000755000000000000000000000000014647566117013326 5ustar rootrootinput_supplemental_edges/0000755000000000000000000000000014647566117014674 5ustar rootrootinputfeatures/0000755000000000000000000000000014647566117012473 5ustar rootrootinputspectra/0000755000000000000000000000000014647566117012316 5ustar rootrootjob_dag.html0000644000000000000000000002133614647566133012053 0ustar rootroot Nextflow Cytoscape.js with Dagre

Nextflow Cytoscape.js with Dagre

job_parameters.yaml0000644000000000000000000000257614647566117013470 0ustar rootrootOMETAFLOW_SERVER: http://ometaflow-launchserver:4000 OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library OMETAMASST_SERVER: http://ometamasst-web:5000/masst OMETATASK: 16d7a72b3e1942f18b877f28cf88ca2b OMETAUSER: marwa38 create_time: 2024-07-22 16:38:52 PDT-0700 description: FBMN_PRJ2_woutMetadata featurefindingtool: MZMINE fragment_tolerance: '0.02' input_libraries: /data/nf_data/server/nf_tasks/16d7a72b3e1942f18b877f28cf88ca2b/input_libraries input_raw_spectra: /data/nf_data/server/nf_tasks/16d7a72b3e1942f18b877f28cf88ca2b/input_raw_spectra input_supplemental_edges: /data/nf_data/server/nf_tasks/16d7a72b3e1942f18b877f28cf88ca2b/input_supplemental_edges inputfeatures: /data/nf_data/server/nf_tasks/16d7a72b3e1942f18b877f28cf88ca2b/inputfeatures inputspectra: /data/nf_data/server/nf_tasks/16d7a72b3e1942f18b877f28cf88ca2b/inputspectra library_analog_search: '0' library_min_cosine: '0.7' library_min_matched_peaks: '4' library_topk: '1' metadata_filename: NO_FILE 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/16d7a72b3e1942f18b877f28cf88ca2b task: 16d7a72b3e1942f18b877f28cf88ca2b window_filter: 'yes' workflow_version: SERVER:0.1.2;WORKFLOW:2024.06.24 workflowname: feature_based_molecular_networking_workflow job_report.html0000644000000000000000001332477414647566133012653 0ustar rootroot [jovial_pasteur] Nextflow Workflow Report

Nextflow workflow report

[jovial_pasteur]

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/16d7a72b3e1942f18b877f28cf88ca2b/c5/3ccfc35bcc8c700f934e3749b84cee

Tip: view the complete command output by changing to the process work dir and entering the command `cat .command.out`
Run times
22-Jul-2024 23:38:55 - 22-Jul-2024 23:39:04 (duration: 8.6s)
  46 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/16d7a72b3e1942f18b877f28cf88ca2b/job_parameters.yaml -w /data/nf_data/server/nf_work/16d7a72b3e1942f18b877f28cf88ca2b -with-report /data/nf_data/server/nf_tasks/16d7a72b3e1942f18b877f28cf88ca2b/job_report.html -with-timeline /data/nf_data/server/nf_tasks/16d7a72b3e1942f18b877f28cf88ca2b/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/16d7a72b3e1942f18b877f28cf88ca2b/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/16d7a72b3e1942f18b877f28cf88ca2b' -c /app/launchserver/nextflow.config
CPU-Hours
0.1 (3.3% failed)
Launch directory
/data/nf_data/server/nf_tasks/16d7a72b3e1942f18b877f28cf88ca2b
Work directory
/data/nf_data/server/nf_work/16d7a72b3e1942f18b877f28cf88ca2b
Project directory
/app/workflows_user/feature_based_molecular_networking_workflow
Script name
nf_workflow.nf
Script ID
7e0a32c1a85f47d9d7b672580d0f5461
Workflow session
e77fb332-b699-4600-a9ea-3d10b2745f2e
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.html0000644000000000000000000101426714647566133013134 0ustar rootroot

Processes execution timeline

Launch time:
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metadata_filename/0000755000000000000000000000000014647566117013215 5ustar rootrootnextflow_stdout.log0000644000000000000000000003431414647566133013553 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` [jovial_pasteur] - revision: 7e0a32c1a8 [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] 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 - executor > local (12) [- ] process > filesummary [ 0%] 0 of 1 [- ] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [c4/b871d1] process > summaryLibrary (33) [ 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 (33) [- ] process > filesummary [ 0%] 0 of 1 [- ] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [e5/799daa] process > summaryLibrary (37) [ 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 (55) [9e/9646cf] process > filesummary (1) [ 0%] 0 of 1 [c5/3ccfc3] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [3e/9c0859] process > summaryLibrary (30) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [17/042d1e] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (62) [9e/9646cf] process > filesummary (1) [ 0%] 0 of 1 [c5/3ccfc3] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [ba/f24373] process > summaryLibrary (40) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [17/042d1e] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [9e/9646cf] process > filesummary (1) [ 0%] 0 of 1 [c5/3ccfc3] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [57/212b95] process > summaryLibrary (43) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [17/042d1e] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [9e/9646cf] process > filesummary (1) [ 0%] 0 of 1 [c5/3ccfc3] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [57/212b95] process > summaryLibrary (43) [ 0%] 0 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [17/042d1e] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [9e/9646cf] process > filesummary (1) [ 0%] 0 of 1 [c5/3ccfc3] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [40/63bedc] process > summaryLibrary (53) [ 3%] 2 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [17/042d1e] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [9e/9646cf] process > filesummary (1) [ 0%] 0 of 1 [c5/3ccfc3] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [b5/1d1974] process > summaryLibrary (11) [ 16%] 10 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [17/042d1e] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [9e/9646cf] process > filesummary (1) [ 0%] 0 of 1 [c5/3ccfc3] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [e5/799daa] process > summaryLibrary (37) [ 24%] 15 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [17/042d1e] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [9e/9646cf] process > filesummary (1) [ 0%] 0 of 1 [c5/3ccfc3] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [d7/0f5b0d] process > summaryLibrary (50) [ 45%] 28 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [17/042d1e] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [9e/9646cf] process > filesummary (1) [ 0%] 0 of 1 [c5/3ccfc3] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [e5/cebe9f] process > summaryLibrary (24) [ 72%] 45 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [17/042d1e] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - executor > local (65) [9e/9646cf] process > filesummary (1) [ 0%] 0 of 1 [c5/3ccfc3] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [e5/cebe9f] process > summaryLibrary (24) [ 72%] 45 of 62 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [17/042d1e] process > createMetadataFile (1) [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/16d7a72b3e1942f18b877f28cf88ca2b/c5/3ccfc35bcc8c700f934e3749b84cee Tip: view the complete command output by changing to the process work dir and entering the command `cat .command.out` WARN: Killing pending tasks (17) executor > local (65) [9e/9646cf] process > filesummary (1) [ 0%] 0 of 1 [c5/3ccfc3] process > quantification_table_reform... [100%] 1 of 1, failed: 1 ✘ [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [dc/fbe463] process > summaryLibrary (58) [ 90%] 46 of 51 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [17/042d1e] process > createMetadataFile (1) [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/16d7a72b3e1942f18b877f28cf88ca2b/c5/3ccfc35bcc8c700f934e3749b84cee Tip: view the complete command output by changing to the process work dir and entering the command `cat .command.out` nf_cmd.sh0000644000000000000000000000120114647566117011351 0ustar rootrootnextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/16d7a72b3e1942f18b877f28cf88ca2b/job_parameters.yaml -w /data/nf_data/server/nf_work/16d7a72b3e1942f18b877f28cf88ca2b -with-report /data/nf_data/server/nf_tasks/16d7a72b3e1942f18b877f28cf88ca2b/job_report.html -with-timeline /data/nf_data/server/nf_tasks/16d7a72b3e1942f18b877f28cf88ca2b/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/16d7a72b3e1942f18b877f28cf88ca2b/job_dag.html -with-weblog http://localhost:4000/nf_weblog/16d7a72b3e1942f18b877f28cf88ca2b -c /app/launchserver/nextflow.confignf_output/0000755000000000000000000000000014647566132011615 5ustar rootrootnf_output/networking/0000755000000000000000000000000014647566123014004 5ustar rootrootnf_output/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf.tsv0000644000000000000000000000000114647566132017212 0ustar rootroot nf_output/CASMI.mgf.tsv0000644000000000000000000000000114647566132013746 0ustar rootroot nf_output/MIADB.mgf.tsv0000644000000000000000000000000114647566132013726 0ustar rootroot nf_output/GNPS-NIH-CLINICALCOLLECTION1.mgf.tsv0000644000000000000000000000000114647566131017105 0ustar rootroot nf_output/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf.tsv0000644000000000000000000000000114647566132020305 0ustar rootroot nf_output/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf.tsv0000644000000000000000000000000114647566132017637 0ustar rootroot nf_output/SUMNER.mgf.tsv0000644000000000000000000000000114647566132014123 0ustar rootroot nf_output/GNPS-D2-AMINO-LIPID-LIBRARY.mgf.tsv0000644000000000000000000000000114647566131016725 0ustar rootroot nf_output/GNPS-COLLECTIONS-MISC.mgf.tsv0000644000000000000000000000000114647566132016166 0ustar rootroot nf_output/LEAFBOT.mgf.tsv0000644000000000000000000000000114647566132014166 0ustar rootroot nf_output/BIRMINGHAM-UHPLC-MS-POS.mgf.tsv0000644000000000000000000000000114647566132016354 0ustar rootroot nf_output/MASSBANKEU.mgf.tsv0000644000000000000000000000000114647566132014543 0ustar rootroot nf_output/MMV_POSITIVE.mgf.tsv0000644000000000000000000000000114647566132015073 0ustar rootroot nf_output/DRUGS-OF-ABUSE-LIBRARY.mgf.tsv0000644000000000000000000000000114647566131016236 0ustar rootroot nf_output/RESPECT.mgf.tsv0000644000000000000000000000000114647566132014217 0ustar rootroot nf_output/CMMC-LIBRARY.mgf.tsv0000644000000000000000000000000114647566131014732 0ustar rootroot nf_output/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf.tsv0000644000000000000000000000000114647566131017504 0ustar rootroot nf_output/GNPS-EMBL-MCF.mgf.tsv0000644000000000000000000000000114647566131015000 0ustar rootroot nf_output/BIRMINGHAM-UHPLC-MS-NEG.mgf.tsv0000644000000000000000000000000114647566132016324 0ustar rootroot nf_output/GNPS-MSMLS.mgf.tsv0000644000000000000000000000000114647566132014552 0ustar rootroot nf_output/MMV_NEGATIVE.mgf.tsv0000644000000000000000000000000114647566132015033 0ustar rootroot nf_output/GNPS-FAULKNERLEGACY.mgf.tsv0000644000000000000000000000000114647566132015753 0ustar rootroot nf_output/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf.tsv0000644000000000000000000000000114647566131017134 0ustar rootroot nf_output/PHENOLICSDB.mgf.tsv0000644000000000000000000000000114647566132014644 0ustar rootroot nf_output/GNPS-SELLECKCHEM-FDA-PART2.mgf.tsv0000644000000000000000000000000114647566132016614 0ustar rootroot nf_output/GNPS-PRESTWICKPHYTOCHEM.mgf.tsv0000644000000000000000000000000114647566132016513 0ustar rootroot nf_output/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf.tsv0000644000000000000000000000000114647566131017071 0ustar rootroot nf_output/HMDB.mgf.tsv0000644000000000000000000000000114647566132013624 0ustar rootroot nf_output/NEO-MSMS.mgf.tsv0000644000000000000000000000000114647566132014310 0ustar rootroot nf_output/HCE-CELL-LYSATE-LIPIDS.mgf.tsv0000644000000000000000000000000114647566132016207 0ustar rootroot nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf.tsv0000644000000000000000000000000114647566131022124 0ustar rootroot nf_output/GNPS-NIH-CLINICALCOLLECTION2.mgf.tsv0000644000000000000000000000000114647566132017107 0ustar rootroot nf_output/UM-NPDC.mgf.tsv0000644000000000000000000000000114647566132014155 0ustar rootroot nf_output/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf.tsv0000644000000000000000000000000114647566131020326 0ustar rootroot nf_output/GNPS-NUTRI-METAB-FEM-POS.mgf.tsv0000644000000000000000000000000114647566131016451 0ustar rootroot nf_output/PSU-MSMLS.mgf.tsv0000644000000000000000000000000114647566132014452 0ustar rootroot nf_output/BERKELEY-LAB.mgf.tsv0000644000000000000000000000000114647566132014710 0ustar rootroot nf_output/IQAMDB.mgf.tsv0000644000000000000000000000000114647566132014047 0ustar rootroot nf_output/metadata/0000755000000000000000000000000014647566132013375 5ustar rootrootnf_output/metadata/merged_metadata.tsv0000644000000000000000000000000114647566132017225 0ustar rootroot nf_output/LDB_NEGATIVE.mgf.tsv0000644000000000000000000000000114647566132014775 0ustar rootroot nf_output/GNPS-SELLECKCHEM-FDA-PART1.mgf.tsv0000644000000000000000000000000114647566131016612 0ustar rootroot nf_output/ELIXDB-LICHEN-DATABASE.mgf.tsv0000644000000000000000000000000114647566132016163 0ustar rootroot nf_output/GNPS-IOBA-NHC.mgf.tsv0000644000000000000000000000000114647566131014776 0ustar rootroot nf_output/XANTHONES-DB.mgf.tsv0000644000000000000000000000000114647566132014744 0ustar rootroot nf_output/GNPS-SCIEX-LIBRARY.mgf.tsv0000644000000000000000000000000114647566132015634 0ustar rootroot nf_output/GNPS-NUTRI-METAB-FEM-NEG.mgf.tsv0000644000000000000000000000000114647566131016421 0ustar rootroot nf_output/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf.tsv0000644000000000000000000000000114647566131020266 0ustar rootroot nf_resume_cmd.sh0000644000000000000000000000121114647566117012732 0ustar rootrootnextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/16d7a72b3e1942f18b877f28cf88ca2b/job_parameters.yaml -w /data/nf_data/server/nf_work/16d7a72b3e1942f18b877f28cf88ca2b -with-report /data/nf_data/server/nf_tasks/16d7a72b3e1942f18b877f28cf88ca2b/job_report.html -with-timeline /data/nf_data/server/nf_tasks/16d7a72b3e1942f18b877f28cf88ca2b/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/16d7a72b3e1942f18b877f28cf88ca2b/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/16d7a72b3e1942f18b877f28cf88ca2b -c /app/launchserver/nextflow.configsubmission_parameters.yaml0000644000000000000000000000165614647566117015107 0ustar rootrootcreate_time: 2024-07-22 16:38:52 PDT-0700 description: FBMN_PRJ2_woutMetadata 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: '' 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: 16d7a72b3e1942f18b877f28cf88ca2b window_filter: 'yes' workflow_version: SERVER:0.1.2;WORKFLOW:2024.06.24 workflowname: feature_based_molecular_networking_workflow workflowdisplay.yaml0000644000000000000000000002456714647566117013737 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