flow_filelinking.yaml0000644000000000000000000001223714726124506013776 0ustar rootroot- parameter: inputfeatures target: inputfeatures/gnpstest_quant.csv - parameter: inputspectra target: inputspectra/gnpstest.mgf - parameter: input_libraries target: input_libraries/MMV_POSITIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf - parameter: input_libraries target: input_libraries/BMDMS-NP.mgf - parameter: input_libraries target: input_libraries/MSNLIB-POSITIVE.mgf - parameter: input_libraries target: input_libraries/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/MCE-DRUG.mgf - parameter: input_libraries target: input_libraries/GNPS-EMBL-MCF.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf - parameter: input_libraries target: input_libraries/GNPS-LIBRARY.mgf - parameter: input_libraries target: input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf - parameter: input_libraries target: input_libraries/CMMC-FOOD-BIOMARKERS.mgf - parameter: input_libraries target: input_libraries/MONA.mgf - parameter: input_libraries target: input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf - parameter: input_libraries target: input_libraries/ECRFS_DB.mgf - parameter: input_libraries target: input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf - parameter: input_libraries target: input_libraries/PNNL-LIPIDS-POSITIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf - parameter: input_libraries target: input_libraries/UM-NPDC.mgf - parameter: input_libraries target: input_libraries/LDB_POSITIVE.mgf - parameter: input_libraries target: input_libraries/MASSBANKEU.mgf - parameter: input_libraries target: input_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf - parameter: input_libraries target: input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf - parameter: input_libraries target: input_libraries/GNPS-COLLECTIONS-MISC.mgf - parameter: input_libraries target: input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf - parameter: input_libraries target: input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf - parameter: input_libraries target: input_libraries/GNPS-NIST14-MATCHES.mgf - parameter: input_libraries target: input_libraries/PNNL-LIPIDS-NEGATIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-FAULKNERLEGACY.mgf - parameter: input_libraries target: input_libraries/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/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/0000755000000000000000000000000014726124506012756 5ustar rootrootinput_libraries/PHENOLICSDB.mgf0000777000000000000000000000000014726124506031044 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgfustar rootrootinput_libraries/PSU-MSMLS.mgf0000777000000000000000000000000014726124506030460 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgfustar rootrootinput_libraries/HMDB.mgf0000777000000000000000000000000014726124506027004 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgfustar rootrootinput_libraries/BMDMS-NP.mgf0000777000000000000000000000000014726124506030112 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgfustar rootrootinput_libraries/MMV_NEGATIVE.mgf0000777000000000000000000000000014726124506031422 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgfustar rootroot././@LongLink0000644000000000000000000000015000000000000011576 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgfinput_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf0000777000000000000000000000000014726124506042142 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar rootrootinput_libraries/XANTHONES-DB.mgf0000777000000000000000000000000014726124506031244 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgfustar rootrootinput_libraries/MSNLIB-NEGATIVE.mgf0000777000000000000000000000000014726124506032130 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.mgfustar rootrootinput_libraries/PNNL-LIPIDS-NEGATIVE.mgf0000777000000000000000000000000014726124506033442 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgfustar rootrootinput_libraries/SUMNER.mgf0000777000000000000000000000000014726124506027602 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgfustar rootrootinput_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf0000777000000000000000000000000014726124506034264 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgfustar rootrootinput_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf0000777000000000000000000000000014726124506040146 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgfustar rootrootinput_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf0000777000000000000000000000000014726124506035550 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgfustar rootrootinput_libraries/BILELIB19.mgf0000777000000000000000000000000014726124506030210 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgfustar rootrootinput_libraries/NEO-MSMS.mgf0000777000000000000000000000000014726124506030154 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgfustar rootrootinput_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf0000777000000000000000000000000014726124506035626 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgfustar rootrootinput_libraries/MASSBANK.mgf0000777000000000000000000000000014726124506030156 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgfustar rootrootinput_libraries/GNPS-SCIEX-LIBRARY.mgf0000777000000000000000000000000014726124506033024 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgfustar rootrootinput_libraries/MSNLIB-POSITIVE.mgf0000777000000000000000000000000014726124506032230 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-POSITIVE.mgfustar rootrootinput_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf0000777000000000000000000000000014726124506035210 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgfustar rootrootinput_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf0000777000000000000000000000000014726124506036060 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-POSITIVE-LIBRARY.mgfustar rootrootinput_libraries/MMV_POSITIVE.mgf0000777000000000000000000000000014726124506031522 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgfustar rootrootinput_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf0000777000000000000000000000000014726124506034204 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgfustar rootrootinput_libraries/CMMC-FOOD-BIOMARKERS.mgf0000777000000000000000000000000014726124506033360 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-FOOD-BIOMARKERS.mgfustar rootrootinput_libraries/MCE-DRUG.mgf0000777000000000000000000000000014726124506030066 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MCE-DRUG.mgfustar rootrootinput_libraries/MASSBANKEU.mgf0000777000000000000000000000000014726124506030642 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgfustar rootrootinput_libraries/ELIXDB-LICHEN-DATABASE.mgf0000777000000000000000000000000014726124506033702 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgfustar rootrootinput_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf0000777000000000000000000000000014726124506034700 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-N-ACYL-LIPIDS-MASSQL.mgfustar rootrootinput_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf0000777000000000000000000000000014726124506035604 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgfustar rootrootinput_libraries/PNNL-LIPIDS-POSITIVE.mgf0000777000000000000000000000000014726124506033542 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgfustar rootrootinput_libraries/UM-NPDC.mgf0000777000000000000000000000000014726124506027666 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-MISC.mgf0000777000000000000000000000000014726124506033710 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgfustar rootrootinput_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf0000777000000000000000000000000014726124506035520 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgfustar rootrootinput_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf0000777000000000000000000000000014726124506034762 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgfustar rootrootinput_libraries/IQAMDB.mgf0000777000000000000000000000000014726124506027452 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgfustar rootrootinput_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf0000777000000000000000000000000014726124506035760 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-NEGATIVE-LIBRARY.mgfustar rootrootinput_libraries/CASMI.mgf0000777000000000000000000000000014726124506027250 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf0000777000000000000000000000000014726124506040112 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgfustar rootrootinput_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf0000777000000000000000000000000014726124506034562 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgfustar rootrootinput_libraries/ECRFS_DB.mgf0000777000000000000000000000000014726124506030176 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECRFS_DB.mgfustar rootrootinput_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf0000777000000000000000000000000014726124506034764 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgfustar rootrootinput_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf0000777000000000000000000000000014726124506034460 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgfustar rootrootinput_libraries/HCE-CELL-LYSATE-LIPIDS.mgf0000777000000000000000000000000014726124506033752 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgfustar rootrootinput_libraries/LDB_NEGATIVE.mgf0000777000000000000000000000000014726124506031326 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgfustar rootrootinput_libraries/BERKELEY-LAB.mgf0000777000000000000000000000000014726124506031154 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.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.mgf0000777000000000000000000000000014726124506043031 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar rootrootinput_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf0000777000000000000000000000000014726124506037032 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgfustar rootrootinput_libraries/GNPS-IOBA-NHC.mgf0000777000000000000000000000000014726124506031332 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgfustar rootrootinput_libraries/GNPS-MSMLS.mgf0000777000000000000000000000000014726124506030660 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgfustar rootrootinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf0000777000000000000000000000000014726124506036760 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgfustar rootrootinput_libraries/GNPS-EMBL-MCF.mgf0000777000000000000000000000000014726124506031336 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgfustar rootrootinput_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf0000777000000000000000000000000014726124506034032 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf0000777000000000000000000000000014726124506040212 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgfustar rootrootinput_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf0000777000000000000000000000000014726124506036546 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgfustar rootrootinput_libraries/LEAFBOT.mgf0000777000000000000000000000000014726124506027710 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgfustar rootrootinput_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf0000777000000000000000000000000014726124506035552 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgfustar rootrootinput_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf0000777000000000000000000000000014726124506034400 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgfustar rootrootinput_libraries/MONA.mgf0000777000000000000000000000000014726124506027044 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgfustar rootrootinput_libraries/GNPS-LIBRARY.mgf0000777000000000000000000000000014726124506031302 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-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.mgf0000777000000000000000000000000014726124506042731 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar rootrootinput_libraries/GNPS-FAULKNERLEGACY.mgf0000777000000000000000000000000014726124506033262 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgfustar rootrootinput_libraries/MIADB.mgf0000777000000000000000000000000014726124506027210 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgfustar rootrootinput_libraries/LDB_POSITIVE.mgf0000777000000000000000000000000014726124506031426 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgfustar rootrootinput_libraries/RESPECT.mgf0000777000000000000000000000000014726124506027772 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgfustar rootrootinput_libraries/GNPS-NIST14-MATCHES.mgf0000777000000000000000000000000014726124506033102 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgfustar rootrootinput_raw_spectra/0000755000000000000000000000000014726124506013314 5ustar rootrootinput_supplemental_edges/0000755000000000000000000000000014726124506014662 5ustar rootrootinputfeatures/0000755000000000000000000000000014726124506012461 5ustar rootrootinputfeatures/gnpstest_quant.csv0000777000000000000000000000000014726124506032260 2/data/nf_data/useruploads/robinschmid/test/gnpstest_quant.csvustar rootrootinputspectra/0000755000000000000000000000000014726124506012304 5ustar rootrootinputspectra/gnpstest.mgf0000777000000000000000000000000014726124506027417 2/data/nf_data/useruploads/robinschmid/test/gnpstest.mgfustar rootrootjob_dag.html0000644000000000000000000002201614726125203012032 0ustar rootroot Nextflow Cytoscape.js with Dagre

Nextflow Cytoscape.js with Dagre

job_parameters.yaml0000644000000000000000000000245414726124506013451 0ustar rootrootOMETAFLOW_SERVER: http://ometaflow-launchserver:4000 OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library OMETAMASST_SERVER: http://ometamasst-web:5000/masst OMETATASK: 4cc24485b44d484f85790a985b993faa OMETAUSER: robinschmid create_time: 2024-12-10 12:44:46 PST-0800 description: test new format featurefindingtool: MZMINE fragment_tolerance: '0.5' input_libraries: /data/nf_data/server/nf_tasks/4cc24485b44d484f85790a985b993faa/input_libraries input_raw_spectra: NO_FILE input_supplemental_edges: NO_FILE inputfeatures: /data/nf_data/server/nf_tasks/4cc24485b44d484f85790a985b993faa/inputfeatures/gnpstest_quant.csv inputspectra: /data/nf_data/server/nf_tasks/4cc24485b44d484f85790a985b993faa/inputspectra library_analog_max_shift: '1999' library_analog_search: '0' library_min_cosine: '0.7' library_min_matched_peaks: '6' library_topk: '1' metadata_filename: NO_FILE networking_max_shift: '1999' networking_min_cosine: '0.7' networking_min_matched_peaks: '6' normalization: None pm_tolerance: '2.0' precursor_filter: '1' publishdir: /data/nf_data/server/nf_tasks/4cc24485b44d484f85790a985b993faa task: 4cc24485b44d484f85790a985b993faa topology_maxcomponent: '100' topology_topk: '10' window_filter: '1' workflow_version: SERVER:2024.09.17;WORKFLOW:2024.10.09 workflowname: feature_based_molecular_networking_workflow job_report.html0000644000000000000000001373275314726125203012636 0ustar rootroot [desperate_bohr] Nextflow Workflow Report

Nextflow workflow report

[desperate_bohr]

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 > 'enrichClusterSummary (1)'

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

Command executed:

  python /app/workflows_user/feature_based_molecular_networking_workflow/bin/scripts/enrich_cluster_summary.py     clustersummary_with_groups.tsv     filtered_pairs.tsv     merged_results_with_gnps.tsv     clustersummary_with_network.tsv

Command exit status:
  1

Command output:
  (empty)

Command error:
  Traceback (most recent call last):
    File "/app/workflows_user/feature_based_molecular_networking_workflow/bin/scripts/enrich_cluster_summary.py", line 70, in 
      main()
    File "/app/workflows_user/feature_based_molecular_networking_workflow/bin/scripts/enrich_cluster_summary.py", line 27, in main
      df_filtered_pairs = pd.read_csv(args.input_filtered_pairs, sep='\t')
    File "/app/launchserver/env/conda_envs/conda_env-1481db6234eceaa7db05ba6454e78bde/lib/python3.8/site-packages/pandas/io/parsers/readers.py", line 912, in read_csv
      return _read(filepath_or_buffer, kwds)
    File "/app/launchserver/env/conda_envs/conda_env-1481db6234eceaa7db05ba6454e78bde/lib/python3.8/site-packages/pandas/io/parsers/readers.py", line 577, in _read
      parser = TextFileReader(filepath_or_buffer, **kwds)
    File "/app/launchserver/env/conda_envs/conda_env-1481db6234eceaa7db05ba6454e78bde/lib/python3.8/site-packages/pandas/io/parsers/readers.py", line 1407, in __init__
      self._engine = self._make_engine(f, self.engine)
    File "/app/launchserver/env/conda_envs/conda_env-1481db6234eceaa7db05ba6454e78bde/lib/python3.8/site-packages/pandas/io/parsers/readers.py", line 1679, in _make_engine
      return mapping[engine](f, **self.options)
    File "/app/launchserver/env/conda_envs/conda_env-1481db6234eceaa7db05ba6454e78bde/lib/python3.8/site-packages/pandas/io/parsers/c_parser_wrapper.py", line 93, in __init__
      self._reader = parsers.TextReader(src, **kwds)
    File "pandas/_libs/parsers.pyx", line 557, in pandas._libs.parsers.TextReader.__cinit__
  pandas.errors.EmptyDataError: No columns to parse from file

Work dir:
  /data/nf_data/server/nf_work/4cc24485b44d484f85790a985b993faa/db/7a743134ebc76ec16b293f33a75899

Tip: view the complete command output by changing to the process work dir and entering the command `cat .command.out`
Run times
10-Dec-2024 20:44:50 - 10-Dec-2024 20:50:03 (duration: 5m 13s)
  141 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/4cc24485b44d484f85790a985b993faa/job_parameters.yaml -w /data/nf_data/server/nf_work/4cc24485b44d484f85790a985b993faa -with-report /data/nf_data/server/nf_tasks/4cc24485b44d484f85790a985b993faa/job_report.html -with-timeline /data/nf_data/server/nf_tasks/4cc24485b44d484f85790a985b993faa/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/4cc24485b44d484f85790a985b993faa/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/4cc24485b44d484f85790a985b993faa' -c /app/launchserver/nextflow.config
CPU-Hours
0.4 (0.1% failed)
Launch directory
/data/nf_data/server/nf_tasks/4cc24485b44d484f85790a985b993faa
Work directory
/data/nf_data/server/nf_work/4cc24485b44d484f85790a985b993faa
Project directory
/app/workflows_user/feature_based_molecular_networking_workflow
Script name
nf_workflow.nf
Script ID
b2294b5da7da718e7287b0a5638fc910
Workflow session
01089976-974a-495d-bfba-6b25232b76db
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.html0000644000000000000000000107723214726125203013120 0ustar rootroot

Processes execution timeline

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

metadata_filename/0000755000000000000000000000000014726124506013203 5ustar rootrootnextflow_stdout.log0000644000000000000000000023502214726125203013535 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` [desperate_bohr] - revision: b2294b5da7 [- ] 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 > createTallRawData - executor > local (1) [- ] process > filesummary - [- ] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [5a/439d3b] process > summaryLibrary (20) [ 0%] 0 of 13 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile - [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (22) [- ] process > filesummary [ 0%] 0 of 1 [ae/8b346f] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [40/25bf4f] process > summaryLibrary (8) [ 0%] 0 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (44) [- ] process > filesummary [ 0%] 0 of 1 [ae/8b346f] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [87/f9bdf6] process > summaryLibrary (6) [ 0%] 0 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (64) [- ] process > filesummary [ 0%] 0 of 1 [ae/8b346f] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [dd/1ed04c] process > summaryLibrary (7) [ 0%] 0 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (67) [- ] process > filesummary [ 0%] 0 of 1 [ae/8b346f] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [37/24661a] process > summaryLibrary (60) [ 0%] 0 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (68) [e6/459c4a] process > filesummary (1) [ 0%] 0 of 1 [ae/8b346f] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [37/24661a] process > summaryLibrary (60) [ 0%] 0 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (68) [e6/459c4a] process > filesummary (1) [ 0%] 0 of 1 [ae/8b346f] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [52/a30d1c] process > summaryLibrary (15) [ 3%] 2 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (68) [e6/459c4a] process > filesummary (1) [ 0%] 0 of 1 [ae/8b346f] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [8b/acdc87] process > summaryLibrary (35) [ 10%] 7 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (68) [e6/459c4a] process > filesummary (1) [ 0%] 0 of 1 [ae/8b346f] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [e6/897ab9] process > summaryLibrary (26) [ 21%] 14 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (68) [e6/459c4a] process > filesummary (1) [ 0%] 0 of 1 [ae/8b346f] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [a1/6b84c9] process > summaryLibrary (48) [ 29%] 19 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (68) [e6/459c4a] process > filesummary (1) [ 0%] 0 of 1 [ae/8b346f] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [69/5f8b4c] process > summaryLibrary (61) [ 36%] 24 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (68) [e6/459c4a] process > filesummary (1) [ 0%] 0 of 1 [ae/8b346f] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [dc/980156] process > summaryLibrary (3) [ 47%] 31 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (68) [e6/459c4a] process > filesummary (1) [ 0%] 0 of 1 [ae/8b346f] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [5a/439d3b] process > summaryLibrary (20) [ 60%] 39 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (71) [e6/459c4a] process > filesummary (1) [ 0%] 0 of 1 [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [04/4009d6] process > summaryLibrary (50) [ 81%] 53 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [ 0%] 0 of 1 executor > local (71) [e6/459c4a] process > filesummary (1) [ 0%] 0 of 1 [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [58/7e0a00] process > summaryLibrary (65) [ 84%] 55 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [ 0%] 0 of 1 executor > local (71) [e6/459c4a] process > filesummary (1) [ 0%] 0 of 1 [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [c4/7b5ec1] process > summaryLibrary (14) [ 86%] 56 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [ 0%] 0 of 1 executor > local (71) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [c4/7b5ec1] process > summaryLibrary (14) [ 86%] 56 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [ 0%] 0 of 1 executor > local (71) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [87/f9bdf6] process > summaryLibrary (6) [ 90%] 59 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [ 0%] 0 of 1 executor > local (71) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [88/39c51d] process > summaryLibrary (30) [ 92%] 60 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [ 0%] 0 of 1 executor > local (73) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [b4/fafa4d] process > librarySearchData (58) [ 0%] 0 of 23 [- ] process > librarymergeResults - [88/39c51d] process > summaryLibrary (30) [ 92%] 60 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (94) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [92/d793d8] process > librarySearchData (59) [ 0%] 0 of 65 [- ] process > librarymergeResults - [88/39c51d] process > summaryLibrary (30) [ 92%] 60 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (105) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [4e/04216a] process > librarySearchData (13) [ 0%] 0 of 65 [- ] process > librarymergeResults - [21/5c1e2b] process > summaryLibrary (59) [ 95%] 62 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (127) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [c6/65c304] process > librarySearchData (2) [ 0%] 0 of 65 [- ] process > librarymergeResults - [21/5c1e2b] process > summaryLibrary (59) [ 95%] 62 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (137) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [9d/19b197] process > librarySearchData (21) [ 0%] 0 of 65 [- ] process > librarymergeResults - [21/5c1e2b] process > summaryLibrary (59) [ 95%] 62 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (137) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [9d/19b197] process > librarySearchData (21) [ 0%] 0 of 65 [- ] process > librarymergeResults - [21/5c1e2b] process > summaryLibrary (59) [ 95%] 62 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [- ] process > calculatePairs - [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (138) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [9d/19b197] process > librarySearchData (21) [ 0%] 0 of 65 [- ] process > librarymergeResults - [21/5c1e2b] process > summaryLibrary (59) [ 95%] 62 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (138) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [9d/19b197] process > librarySearchData (21) [ 0%] 0 of 65 [- ] process > librarymergeResults - [6b/9c1895] process > summaryLibrary (4) [ 96%] 63 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (138) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [9d/19b197] process > librarySearchData (21) [ 0%] 0 of 65 [- ] process > librarymergeResults - [6b/9c1895] process > summaryLibrary (4) [ 96%] 63 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [- ] process > filterNetwork - [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [9d/19b197] process > librarySearchData (21) [ 0%] 0 of 65 [- ] process > librarymergeResults - [6b/9c1895] process > summaryLibrary (4) [ 96%] 63 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [ 0%] 0 of 1 [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [37/4e8abc] process > librarySearchData (5) [ 1%] 1 of 65 [- ] process > librarymergeResults - [6b/9c1895] process > summaryLibrary (4) [ 96%] 63 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [ 0%] 0 of 1 [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [3c/658c03] process > librarySearchData (64) [ 3%] 2 of 65 [- ] process > librarymergeResults - [6b/9c1895] process > summaryLibrary (4) [ 96%] 63 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [ 0%] 0 of 1 [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [6f/29f1cc] process > librarySearchData (10) [ 4%] 3 of 65 [- ] process > librarymergeResults - [6b/9c1895] process > summaryLibrary (4) [ 96%] 63 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [ 0%] 0 of 1 [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [32/587746] process > librarySearchData (32) [ 7%] 5 of 65 [- ] process > librarymergeResults - [6b/9c1895] process > summaryLibrary (4) [ 96%] 63 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [ 0%] 0 of 1 [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [86/f9813c] process > librarySearchData (61) [ 16%] 11 of 65 [- ] process > librarymergeResults - [6b/9c1895] process > summaryLibrary (4) [ 96%] 63 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [ 0%] 0 of 1 [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [fe/e2a386] process > librarySearchData (31) [ 36%] 24 of 65 [- ] process > librarymergeResults - [6b/9c1895] process > summaryLibrary (4) [ 96%] 63 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [ 0%] 0 of 1 [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [5d/a715eb] process > librarySearchData (15) [ 47%] 31 of 65 [- ] process > librarymergeResults - [6b/9c1895] process > summaryLibrary (4) [ 96%] 63 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [ 0%] 0 of 1 [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [7d/0bac4b] process > librarySearchData (23) [ 50%] 33 of 65 [- ] process > librarymergeResults - [6b/9c1895] process > summaryLibrary (4) [ 96%] 63 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [ 0%] 0 of 1 [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [c6/65c304] process > librarySearchData (2) [ 52%] 34 of 65 [- ] process > librarymergeResults - [6b/9c1895] process > summaryLibrary (4) [ 96%] 63 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [ 0%] 0 of 1 [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [73/f8065c] process > librarySearchData (56) [ 53%] 35 of 65 [- ] process > librarymergeResults - [df/45f1ed] process > summaryLibrary (19) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [ 0%] 0 of 1 [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [73/f8065c] process > librarySearchData (56) [ 53%] 35 of 65 [- ] process > librarymergeResults - [df/45f1ed] process > summaryLibrary (19) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [5d/3fbbd7] process > librarySearchData (11) [ 55%] 36 of 65 [- ] process > librarymergeResults - [df/45f1ed] process > summaryLibrary (19) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [9d/19b197] process > librarySearchData (21) [ 58%] 38 of 65 [- ] process > librarymergeResults - [df/45f1ed] process > summaryLibrary (19) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [1f/950de5] process > librarySearchData (28) [ 60%] 39 of 65 [- ] process > librarymergeResults - [df/45f1ed] process > summaryLibrary (19) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [a1/d85f9f] process > librarySearchData (39) [ 61%] 40 of 65 [- ] process > librarymergeResults - [df/45f1ed] process > summaryLibrary (19) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [fc/e770f7] process > librarySearchData (34) [ 63%] 41 of 65 [- ] process > librarymergeResults - [df/45f1ed] process > summaryLibrary (19) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [c1/2724a3] process > librarySearchData (43) [ 64%] 42 of 65 [- ] process > librarymergeResults - [df/45f1ed] process > summaryLibrary (19) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [ba/f3dfe8] process > librarySearchData (9) [ 66%] 43 of 65 [- ] process > librarymergeResults - [df/45f1ed] process > summaryLibrary (19) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [3a/c3eab6] process > librarySearchData (45) [ 67%] 44 of 65 [- ] process > librarymergeResults - [df/45f1ed] process > summaryLibrary (19) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [4e/04216a] process > librarySearchData (13) [ 69%] 45 of 65 [- ] process > librarymergeResults - [df/45f1ed] process > summaryLibrary (19) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [da/882454] process > librarySearchData (53) [ 70%] 46 of 65 [- ] process > librarymergeResults - [df/45f1ed] process > summaryLibrary (19) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [03/3e127f] process > librarySearchData (44) [ 72%] 47 of 65 [- ] process > librarymergeResults - [df/45f1ed] process > summaryLibrary (19) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [bb/40de97] process > librarySearchData (25) [ 73%] 48 of 65 [- ] process > librarymergeResults - [df/45f1ed] process > summaryLibrary (19) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [bb/40de97] process > librarySearchData (25) [ 73%] 48 of 65 [- ] process > librarymergeResults - [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [56/1be1bc] process > librarySearchData (63) [ 75%] 49 of 65 [- ] process > librarymergeResults - [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [32/7c837b] process > librarySearchData (24) [ 76%] 50 of 65 [- ] process > librarymergeResults - [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [51/be02ea] process > librarySearchData (41) [ 78%] 51 of 65 [- ] process > librarymergeResults - [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [d2/b08cb1] process > librarySearchData (33) [ 80%] 52 of 65 [- ] process > librarymergeResults - [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [1d/776d4a] process > librarySearchData (7) [ 81%] 53 of 65 [- ] process > librarymergeResults - [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [34/ea803e] process > librarySearchData (65) [ 83%] 54 of 65 [- ] process > librarymergeResults - [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [1a/ad5cff] process > librarySearchData (17) [ 84%] 55 of 65 [- ] process > librarymergeResults - [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [49/46c4d0] process > librarySearchData (4) [ 86%] 56 of 65 [- ] process > librarymergeResults - [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [5f/6cdf6d] process > librarySearchData (30) [ 87%] 57 of 65 [- ] process > librarymergeResults - [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [11/4b784c] process > librarySearchData (14) [ 89%] 58 of 65 [- ] process > librarymergeResults - [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [ef/d507a0] process > librarySearchData (50) [ 90%] 59 of 65 [- ] process > librarymergeResults - [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [66/2d567e] process > librarySearchData (6) [ 92%] 60 of 65 [- ] process > librarymergeResults - [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [ad/b7823f] process > librarySearchData (46) [ 93%] 61 of 65 [- ] process > librarymergeResults - [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [18/77372e] process > librarySearchData (19) [ 95%] 62 of 65 [- ] process > librarymergeResults - [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [e8/c75e3b] process > librarySearchData (29) [ 96%] 63 of 65 [- ] process > librarymergeResults - [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [92/d793d8] process > librarySearchData (59) [ 98%] 64 of 65 [- ] process > librarymergeResults - [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (139) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [b4/fafa4d] process > librarySearchData (58) [100%] 65 of 65 ✔ [- ] process > librarymergeResults - [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (140) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [b4/fafa4d] process > librarySearchData (58) [100%] 65 of 65 ✔ [f0/94151b] process > librarymergeResults [ 0%] 0 of 1 [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (141) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [b4/fafa4d] process > librarySearchData (58) [100%] 65 of 65 ✔ [f0/94151b] process > librarymergeResults [100%] 1 of 1 ✔ [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [a4/7e5e92] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1 [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (142) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [b4/fafa4d] process > librarySearchData (58) [100%] 65 of 65 ✔ [f0/94151b] process > librarymergeResults [100%] 1 of 1 ✔ [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [a4/7e5e92] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [db/7a7431] process > enrichClusterSummary (1) [ 0%] 0 of 1 [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ executor > local (142) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [b4/fafa4d] process > librarySearchData (58) [100%] 65 of 65 ✔ [f0/94151b] process > librarymergeResults [100%] 1 of 1 ✔ [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [a4/7e5e92] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [db/7a7431] process > enrichClusterSummary (1) [ 0%] 0 of 1 [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ Error executing process > 'enrichClusterSummary (1)' Caused by: Process `enrichClusterSummary (1)` terminated with an error exit status (1) Command executed: python /app/workflows_user/feature_based_molecular_networking_workflow/bin/scripts/enrich_cluster_summary.py clustersummary_with_groups.tsv filtered_pairs.tsv merged_results_with_gnps.tsv clustersummary_with_network.tsv Command exit status: 1 Command output: (empty) Command error: Traceback (most recent call last): File "/app/workflows_user/feature_based_molecular_networking_workflow/bin/scripts/enrich_cluster_summary.py", line 70, in main() File "/app/workflows_user/feature_based_molecular_networking_workflow/bin/scripts/enrich_cluster_summary.py", line 27, in main df_filtered_pairs = pd.read_csv(args.input_filtered_pairs, sep='\t') File "/app/launchserver/env/conda_envs/conda_env-1481db6234eceaa7db05ba6454e78bde/lib/python3.8/site-packages/pandas/io/parsers/readers.py", line 912, in read_csv return _read(filepath_or_buffer, kwds) File "/app/launchserver/env/conda_envs/conda_env-1481db6234eceaa7db05ba6454e78bde/lib/python3.8/site-packages/pandas/io/parsers/readers.py", line 577, in _read parser = TextFileReader(filepath_or_buffer, **kwds) File "/app/launchserver/env/conda_envs/conda_env-1481db6234eceaa7db05ba6454e78bde/lib/python3.8/site-packages/pandas/io/parsers/readers.py", line 1407, in __init__ self._engine = self._make_engine(f, self.engine) File "/app/launchserver/env/conda_envs/conda_env-1481db6234eceaa7db05ba6454e78bde/lib/python3.8/site-packages/pandas/io/parsers/readers.py", line 1679, in _make_engine return mapping[engine](f, **self.options) File "/app/launchserver/env/conda_envs/conda_env-1481db6234eceaa7db05ba6454e78bde/lib/python3.8/site-packages/pandas/io/parsers/c_parser_wrapper.py", line 93, in __init__ self._reader = parsers.TextReader(src, **kwds) File "pandas/_libs/parsers.pyx", line 557, in pandas._libs.parsers.TextReader.__cinit__ pandas.errors.EmptyDataError: No columns to parse from file Work dir: /data/nf_data/server/nf_work/4cc24485b44d484f85790a985b993faa/db/7a743134ebc76ec16b293f33a75899 Tip: view the complete command output by changing to the process work dir and entering the command `cat .command.out` executor > local (142) [e6/459c4a] process > filesummary (1) [100%] 1 of 1 ✔ [ae/8b346f] process > quantification_table_reform... [100%] 1 of 1 ✔ [c4/7cb8dd] process > filter_spectra (1) [100%] 1 of 1 ✔ [b4/fafa4d] process > librarySearchData (58) [100%] 65 of 65 ✔ [f0/94151b] process > librarymergeResults [100%] 1 of 1 ✔ [8a/c421c3] process > summaryLibrary (58) [100%] 65 of 65 ✔ [a4/7e5e92] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [b5/26eba7] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [af/085004] process > calculatePairs (1) [100%] 1 of 1 ✔ [08/7acc37] process > filterNetwork (1) [100%] 1 of 1 ✔ [7a/c40c28] process > createMetadataFile (1) [100%] 1 of 1 ✔ [f2/77c887] process > calculateGroupings (1) [100%] 1 of 1 ✔ [db/7a7431] process > enrichClusterSummary (1) [100%] 1 of 1, failed: 1 ✘ [- ] process > createNetworkGraphML - [d2/89a664] process > createTallRawData (1) [100%] 1 of 1 ✔ Error executing process > 'enrichClusterSummary (1)' Caused by: Process `enrichClusterSummary (1)` terminated with an error exit status (1) Command executed: python /app/workflows_user/feature_based_molecular_networking_workflow/bin/scripts/enrich_cluster_summary.py clustersummary_with_groups.tsv filtered_pairs.tsv merged_results_with_gnps.tsv clustersummary_with_network.tsv Command exit status: 1 Command output: (empty) Command error: Traceback (most recent call last): File "/app/workflows_user/feature_based_molecular_networking_workflow/bin/scripts/enrich_cluster_summary.py", line 70, in main() File "/app/workflows_user/feature_based_molecular_networking_workflow/bin/scripts/enrich_cluster_summary.py", line 27, in main df_filtered_pairs = pd.read_csv(args.input_filtered_pairs, sep='\t') File "/app/launchserver/env/conda_envs/conda_env-1481db6234eceaa7db05ba6454e78bde/lib/python3.8/site-packages/pandas/io/parsers/readers.py", line 912, in read_csv return _read(filepath_or_buffer, kwds) File "/app/launchserver/env/conda_envs/conda_env-1481db6234eceaa7db05ba6454e78bde/lib/python3.8/site-packages/pandas/io/parsers/readers.py", line 577, in _read parser = TextFileReader(filepath_or_buffer, **kwds) File "/app/launchserver/env/conda_envs/conda_env-1481db6234eceaa7db05ba6454e78bde/lib/python3.8/site-packages/pandas/io/parsers/readers.py", line 1407, in __init__ self._engine = self._make_engine(f, self.engine) File "/app/launchserver/env/conda_envs/conda_env-1481db6234eceaa7db05ba6454e78bde/lib/python3.8/site-packages/pandas/io/parsers/readers.py", line 1679, in _make_engine return mapping[engine](f, **self.options) File "/app/launchserver/env/conda_envs/conda_env-1481db6234eceaa7db05ba6454e78bde/lib/python3.8/site-packages/pandas/io/parsers/c_parser_wrapper.py", line 93, in __init__ self._reader = parsers.TextReader(src, **kwds) File "pandas/_libs/parsers.pyx", line 557, in pandas._libs.parsers.TextReader.__cinit__ pandas.errors.EmptyDataError: No columns to parse from file Work dir: /data/nf_data/server/nf_work/4cc24485b44d484f85790a985b993faa/db/7a743134ebc76ec16b293f33a75899 Tip: view the complete command output by changing to the process work dir and entering the command `cat .command.out` nf_cmd.sh0000644000000000000000000000120114726124506011337 0ustar rootrootnextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/4cc24485b44d484f85790a985b993faa/job_parameters.yaml -w /data/nf_data/server/nf_work/4cc24485b44d484f85790a985b993faa -with-report /data/nf_data/server/nf_tasks/4cc24485b44d484f85790a985b993faa/job_report.html -with-timeline /data/nf_data/server/nf_tasks/4cc24485b44d484f85790a985b993faa/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/4cc24485b44d484f85790a985b993faa/job_dag.html -with-weblog http://localhost:4000/nf_weblog/4cc24485b44d484f85790a985b993faa -c /app/launchserver/nextflow.confignf_output/0000755000000000000000000000000014726125200011576 5ustar rootrootnf_output/BERKELEY-LAB.mgf.tsv0000644000000000000000000000000114726124524014701 0ustar rootroot nf_output/HMDB.mgf.tsv0000644000000000000000000000000114726124524013615 0ustar rootroot nf_output/library_intermediate/0000755000000000000000000000000014726125176016010 5ustar rootrootnf_output/library_intermediate/merged_results.tsv0000644000000000000000000000150614726125176021574 0ustar rootroot#Scan# SpectrumFile Annotation OrigAnnotation Protein dbIndex numMods matchOrientation startMass Charge MQScore p-value isDecoy StrictEnvelopeScore UnstrictEvelopeScore CompoundName Organism FileScanUniqueID FDR LibraryName mzErrorPPM LibMetaData Smiles Inchi LibSearchSharedPeaks Abundance ParentMassDiff SpecMZ ExactMass LibrarySpectrumID 35 spectra_filtered.mgf *..* :48885 125836 -1 0 177.067 1 0.965887 0 0 109.477 26.3319 93587-44-1 [M-H]- MSNLIB-NEGATIVE temp/spectra_filtered.mgf35 -1 MSNLIB-NEGATIVE.mgf 5628.28 6 0 0.996582 176.07 0 CCMSLIB00012827527 40 spectra_filtered.mgf *..* :797 1252 -1 0 163.039 1 0.942564 0 0 6112.0 242.866 Spectral Match to Chicoric acid from NIST14 M+H-C13H12O9 GNPS-NIST14-MATCHES temp/spectra_filtered.mgf40 -1 GNPS-NIST14-MATCHES.mgf 0.374359 6 0 6.10352e-05 163.039 0 CCMSLIB00003135738 nf_output/temp_pairs/0000755000000000000000000000000014726124533013751 5ustar rootrootnf_output/temp_pairs/0.params_aligns.tsv0000644000000000000000000000010614726124533017462 0ustar rootrootCLUSTERID1 CLUSTERID2 DeltaMZ MinRatio Cosine AlignScore2 AlignScore3 nf_output/LDB_NEGATIVE.mgf.tsv0000644000000000000000000000000114726124524014766 0ustar rootroot nf_output/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf.tsv0000644000000000000000000000000114726124524020320 0ustar rootroot nf_output/library/0000755000000000000000000000000014726125200013242 5ustar rootrootnf_output/library/merged_results_with_gnps.tsv0000644000000000000000000000302714726125200021110 0ustar rootrootSpectrumID #Scan# SpectrumFile LibraryName MQScore TIC_Query RT_Query MZErrorPPM SharedPeaks MassDiff SpecMZ SpecCharge FileScanUniqueID NumberHits Compound_Name Ion_Source Instrument Compound_Source PI Data_Collector Adduct Precursor_MZ ExactMass Charge CAS_Number Pubmed_ID Smiles INCHI INCHI_AUX Library_Class IonMode Organism LibMZ UpdateWorkflowName LibraryQualityString tags molecular_formula InChIKey InChIKey-Planar superclass class subclass npclassifier_superclass npclassifier_class npclassifier_pathway library_usi CCMSLIB00012827527 35 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.965887 26.3319 0 5628.28 6 0.996582 176.07 1 temp/spectra_filtered.mgf35 1 93587-44-1 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M-H]- 177.067 178.074 -1 N/A N/A Nc1ncc2CCCc2c1C(=O)O InChI=1S/C9H10N2O2/c10-8-7(9(12)13)6-3-1-2-5(6)4-11-8/h4H,1-3H2,(H2,10,11)(H,12,13) DJWJPHYFDDXSJT-UHFFFAOYSA-N 1 Negative MSNLIB-NEGATIVE 177.067 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H10N2O2 DJWJPHYFDDXSJT-UHFFFAOYSA-N DJWJPHYFDDXSJT N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012827527 CCMSLIB00003135738 40 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.942564 242.866 0 0.374359 6 6.10352e-05 163.039 1 temp/spectra_filtered.mgf40 1 Spectral Match to Chicoric acid from NIST14 ESI QqQ Isolated Data from Jairam KP Vanamala, PhD Data deposited by mjmeehan M+H-C13H12O9 163.039 0.0 1 6537800 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 163.039 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135738 nf_output/GNPS-EMBL-MCF.mgf.tsv0000644000000000000000000000000114726124524014772 0ustar rootroot nf_output/RESPECT.mgf.tsv0000644000000000000000000000000114726124524014210 0ustar rootroot nf_output/ELIXDB-LICHEN-DATABASE.mgf.tsv0000644000000000000000000000000114726124523016153 0ustar rootroot nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf.tsv0000644000000000000000000000000114726124524022116 0ustar rootroot nf_output/BIRMINGHAM-UHPLC-MS-POS.mgf.tsv0000644000000000000000000000000114726124523016344 0ustar rootroot nf_output/ECRFS_DB.mgf.tsv0000644000000000000000000000000114726124524014312 0ustar rootroot nf_output/GNPS-NIH-CLINICALCOLLECTION1.mgf.tsv0000644000000000000000000000000114726124524017077 0ustar rootroot nf_output/BILELIB19.mgf.tsv0000644000000000000000000000000114726124524014317 0ustar rootroot nf_output/IQAMDB.mgf.tsv0000644000000000000000000000000114726124523014037 0ustar rootroot nf_output/CMMC-FOOD-BIOMARKERS.mgf.tsv0000644000000000000000000000000114726124523016002 0ustar rootroot nf_output/MONA.mgf.tsv0000644000000000000000000000000114726124543013636 0ustar rootroot nf_output/GNPS-SELLECKCHEM-FDA-PART2.mgf.tsv0000644000000000000000000000000114726124523016604 0ustar rootroot nf_output/LEAFBOT.mgf.tsv0000644000000000000000000000000114726124524014157 0ustar rootroot nf_output/BIRMINGHAM-UHPLC-MS-NEG.mgf.tsv0000644000000000000000000000000114726124524016315 0ustar rootroot nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf.tsv0000644000000000000000000000000114726124524022156 0ustar rootroot nf_output/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf.tsv0000644000000000000000000000000114726124525021532 0ustar rootroot nf_output/GNPS-PRESTWICKPHYTOCHEM.mgf.tsv0000644000000000000000000000000114726124523016503 0ustar rootroot nf_output/PSU-MSMLS.mgf.tsv0000644000000000000000000000000114726124523014442 0ustar rootroot nf_output/GNPS-NIST14-MATCHES.mgf.tsv0000644000000000000000000000000114726124524015654 0ustar rootroot nf_output/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf.tsv0000644000000000000000000000000114726124523020257 0ustar rootroot nf_output/XANTHONES-DB.mgf.tsv0000644000000000000000000000000114726124524014735 0ustar rootroot nf_output/LDB_POSITIVE.mgf.tsv0000644000000000000000000000000114726124524015026 0ustar rootroot nf_output/GNPS-COLLECTIONS-MISC.mgf.tsv0000644000000000000000000000000114726124523016156 0ustar rootroot nf_output/PNNL-LIPIDS-NEGATIVE.mgf.tsv0000644000000000000000000000000114726124524016034 0ustar rootroot nf_output/GNPS-NUTRI-METAB-FEM-POS.mgf.tsv0000644000000000000000000000000114726124523016442 0ustar rootroot nf_output/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf.tsv0000644000000000000000000000000114726124524017063 0ustar rootroot nf_output/NEO-MSMS.mgf.tsv0000644000000000000000000000000114726124522014277 0ustar rootroot nf_output/GNPS-NIH-CLINICALCOLLECTION2.mgf.tsv0000644000000000000000000000000114726124523017077 0ustar rootroot nf_output/DMIM-DRUG-METABOLITE-LIBRARY.mgf.tsv0000644000000000000000000000000114726124525017116 0ustar rootroot nf_output/HCE-CELL-LYSATE-LIPIDS.mgf.tsv0000644000000000000000000000000114726124524016200 0ustar rootroot nf_output/MSNLIB-POSITIVE.mgf.tsv0000644000000000000000000000000114726124536015332 0ustar rootroot nf_output/metadata/0000755000000000000000000000000014726124523013365 5ustar rootrootnf_output/metadata/merged_metadata.tsv0000644000000000000000000000000114726124523017215 0ustar rootroot nf_output/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf.tsv0000644000000000000000000000000114726124524017126 0ustar rootroot nf_output/MMV_POSITIVE.mgf.tsv0000644000000000000000000000000114726124523015063 0ustar rootroot nf_output/GNPS-IOBA-NHC.mgf.tsv0000644000000000000000000000000114726124523014767 0ustar rootroot nf_output/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf.tsv0000644000000000000000000000000114726124523020275 0ustar rootroot nf_output/filesummary/0000755000000000000000000000000014726124524014143 5ustar rootrootnf_output/filesummary/summaryresult.tsv0000644000000000000000000000000114726124524017624 0ustar rootroot nf_output/GNPS-N-ACYL-LIPIDS-MASSQL.mgf.tsv0000644000000000000000000000000114726124524016553 0ustar rootroot nf_output/CMMC-REFRAME-POSITIVE-LIBRARY.mgf.tsv0000644000000000000000000000000114726124524017243 0ustar rootroot nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf.tsv0000644000000000000000000000000114726124524017603 0ustar rootroot nf_output/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf.tsv0000644000000000000000000000000114726124523017475 0ustar rootroot nf_output/SUMNER.mgf.tsv0000644000000000000000000000000114726124523014113 0ustar rootroot nf_output/networking/0000755000000000000000000000000014726124536014000 5ustar rootrootnf_output/networking/merged_pairs.tsv0000644000000000000000000000010614726124533017171 0ustar rootrootCLUSTERID1 CLUSTERID2 DeltaMZ MinRatio Cosine AlignScore2 AlignScore3 nf_output/networking/filtered_pairs.tsv0000644000000000000000000000000014726124536017520 0ustar rootrootnf_output/networking/clustersummary_with_groups.tsv0000644000000000000000000000053514726124526022271 0ustar rootrootcluster index parent mass RTMean 29 353.08638993541086 1.1518624 31 375.068576222148 1.1518624 33 133.05221873143006 1.1551104 34 161.04726292150033 1.1551104 35 176.0704181499265 1.1551104 37 178.07630291626143 1.1551104 39 216.12309858950167 1.1639493 40 163.03894210348832 1.1900523 41 355.10211266219835 1.1900523 42 377.0843048750744 1.1900523 nf_output/networking/params/0000755000000000000000000000000014726124527015263 5ustar rootrootnf_output/networking/params/0.params0000644000000000000000000000025614726124527016632 0ustar rootrootALIGNS_FORMAT=tsv MIN_MATCHED_PEAKS=6 TOLERANCE_PEAK=0.5 TOLERANCE_PM=2.0 PAIRS_MIN_COSINE=0.7 MAX_SHIFT=1999.0 INPUT_SPECTRA_MS2=spectra_filtered.mgf IDX_START=0 IDX_END=42 nf_output/GNPS-MSMLS.mgf.tsv0000644000000000000000000000000114726124523014542 0ustar rootroot nf_output/PHENOLICSDB.mgf.tsv0000644000000000000000000000000114726124523014634 0ustar rootroot nf_output/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf.tsv0000644000000000000000000000000114726124523017627 0ustar rootroot nf_output/MASSBANK.mgf.tsv0000644000000000000000000000000114726124525014303 0ustar rootroot nf_output/GNPS-D2-AMINO-LIPID-LIBRARY.mgf.tsv0000644000000000000000000000000114726124524016717 0ustar rootroot nf_output/DRUGS-OF-ABUSE-LIBRARY.mgf.tsv0000644000000000000000000000000114726124523016227 0ustar rootroot nf_output/MASSBANKEU.mgf.tsv0000644000000000000000000000000114726124523014533 0ustar rootroot nf_output/CASMI.mgf.tsv0000644000000000000000000000000114726124523013736 0ustar rootroot nf_output/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf.tsv0000644000000000000000000000000114726124523017202 0ustar rootroot nf_output/GNPS-FAULKNERLEGACY.mgf.tsv0000644000000000000000000000000114726124523015743 0ustar rootroot nf_output/PNNL-LIPIDS-POSITIVE.mgf.tsv0000644000000000000000000000000114726124526016076 0ustar rootroot nf_output/clustering/0000755000000000000000000000000014726124526013767 5ustar rootrootnf_output/clustering/specs_ms.mgf0000644000000000000000000001520514726124524016277 0ustar rootrootBEGIN IONS FEATURE_ID=29 FEATURELIST_FEATURE_ID=Aligned feature list corr PEARSON r greq 0.85 dp greq 5 filtered:29 MSLEVEL=2 RTINSECONDS=69.11 ADDUCT=[M+H]+ PEPMASS=353.08639 CHARGE=1 FEATURE_MS1_HEIGHT=2.046E6 SPECTYPE=SINGLE_BEST_SCAN COLLISION_ENERGY=[30.0] FRAGMENTATION_METHOD=HCD ISOLATION_WINDOW=0.7999999999999545 IONMODE=Positive USI=[mzspec:DATASET_ID_PLACEHOLDER:20230620_pluskal_nih_04P_G12_id_rt_ms2_positive:323] SCANS=29 Num peaks=15 67.053871 5.469279 83.048813 5.896999 93.03289 3.909833 95.048737 11.06782 111.043777 8.759204 123.043671 26.88252 133.028152 18.254033 135.043518 5.325812 139.038757 5.054638 151.03862 10.921003 161.023056 18.090189 163.038803 4.916834 179.03392 100 197.043808 3.400736 353.087494 20.031807 END IONS BEGIN IONS FEATURE_ID=31 FEATURELIST_FEATURE_ID=Aligned feature list corr PEARSON r greq 0.85 dp greq 5 filtered:31 MSLEVEL=2 RTINSECONDS=69.11 ADDUCT=[M+Na]+ PEPMASS=375.06858 CHARGE=1 FEATURE_MS1_HEIGHT=1.07E6 SPECTYPE=SINGLE_BEST_SCAN COLLISION_ENERGY=[30.0] FRAGMENTATION_METHOD=HCD ISOLATION_WINDOW=0.7999999999999545 IONMODE=Positive USI=[mzspec:DATASET_ID_PLACEHOLDER:20230620_pluskal_nih_04P_G12_id_rt_ms2_positive:326] SCANS=31 Num peaks=1 375.069794 100 END IONS BEGIN IONS FEATURE_ID=33 FEATURELIST_FEATURE_ID=Aligned feature list corr PEARSON r greq 0.85 dp greq 5 filtered:33 MSLEVEL=2 RTINSECONDS=69.31 PEPMASS=133.05222 CHARGE=1 FEATURE_MS1_HEIGHT=3.06E6 SPECTYPE=SINGLE_BEST_SCAN COLLISION_ENERGY=[30.0] FRAGMENTATION_METHOD=HCD ISOLATION_WINDOW=0.8000000000000114 IONMODE=Positive USI=[mzspec:DATASET_ID_PLACEHOLDER:20230620_pluskal_nih_05P_A3_id_rt_ms2_positive:325] SCANS=33 Num peaks=10 72.936722 10.983799 73.937218 9.435212 78.046005 10.490773 90.947472 8.411525 91.947739 8.586186 95.048882 6.6004 104.049149 51.353487 105.033195 10.829368 105.056953 9.084569 133.051956 100 END IONS BEGIN IONS FEATURE_ID=34 FEATURELIST_FEATURE_ID=Aligned feature list corr PEARSON r greq 0.85 dp greq 5 filtered:34 MSLEVEL=2 RTINSECONDS=69.31 PEPMASS=161.04726 FEATURE_MS1_HEIGHT=5.218E6 SPECTYPE=SINGLE_BEST_SCAN COLLISION_ENERGY=[30.0] FRAGMENTATION_METHOD=HCD ISOLATION_WINDOW=0.8000000000000114 IONMODE=Positive USI=[mzspec:DATASET_ID_PLACEHOLDER:20230620_pluskal_nih_05P_A3_id_rt_ms2_positive:322] SCANS=34 Num peaks=9 78.046005 3.085627 95.048668 1.034164 104.049065 29.778074 105.033134 4.887588 105.056953 7.296754 132.044128 2.342048 133.051895 88.040116 149.690063 0.562655 161.04689 100 END IONS BEGIN IONS FEATURE_ID=35 FEATURELIST_FEATURE_ID=Aligned feature list corr PEARSON r greq 0.85 dp greq 5 filtered:35 MSLEVEL=2 RTINSECONDS=69.31 ADDUCT=[M+H]+ PEPMASS=176.07042 CHARGE=1 FEATURE_MS1_HEIGHT=6.246E8 SPECTYPE=SINGLE_BEST_SCAN COLLISION_ENERGY=[30.0] FRAGMENTATION_METHOD=HCD ISOLATION_WINDOW=0.8000000000000114 IONMODE=Positive USI=[mzspec:DATASET_ID_PLACEHOLDER:20230620_pluskal_nih_05P_A3_id_rt_ms2_positive:318] SCANS=35 Num peaks=16 43.017773 0.093828 77.039253 0.084727 78.046333 0.108806 104.049156 1.623902 105.033279 0.205567 105.056992 1.096386 116.049187 0.601324 120.080467 0.191414 130.064911 0.238618 132.044266 0.371919 133.05191 22.112364 134.059738 0.143232 144.044144 0.11792 148.0755 0.148314 161.046799 83.759711 176.070465 100 END IONS BEGIN IONS FEATURE_ID=37 FEATURELIST_FEATURE_ID=Aligned feature list corr PEARSON r greq 0.85 dp greq 5 filtered:37 MSLEVEL=2 RTINSECONDS=69.31 PEPMASS=178.0763 CHARGE=1 FEATURE_MS1_HEIGHT=4.539E6 SPECTYPE=SINGLE_BEST_SCAN COLLISION_ENERGY=[30.0] FRAGMENTATION_METHOD=HCD ISOLATION_WINDOW=0.8000000000000114 IONMODE=Positive USI=[mzspec:DATASET_ID_PLACEHOLDER:20230620_pluskal_nih_05P_A3_id_rt_ms2_positive:324] SCANS=37 Num peaks=8 104.0494 0.500031 133.052094 4.807347 134.055435 4.582864 135.0578 11.000389 162.050461 9.47643 163.05249 66.042152 173.51857 0.518929 178.076279 100 END IONS BEGIN IONS FEATURE_ID=39 FEATURELIST_FEATURE_ID=Aligned feature list corr PEARSON r greq 0.85 dp greq 5 filtered:39 MSLEVEL=2 RTINSECONDS=69.84 PEPMASS=216.1231 CHARGE=1 FEATURE_MS1_HEIGHT=2.583E6 SPECTYPE=SINGLE_BEST_SCAN COLLISION_ENERGY=[30.0] FRAGMENTATION_METHOD=HCD ISOLATION_WINDOW=0.8000000000000114 IONMODE=Positive USI=[mzspec:DATASET_ID_PLACEHOLDER:20230620_pluskal_nih_04P_G4_id_rt_ms2_positive:321] SCANS=39 Num peaks=16 43.017738 15.904478 57.069618 11.179069 67.053909 46.753311 69.033112 13.05432 71.048813 13.002596 85.064392 6.533299 86.0597 66.785724 87.043671 63.573033 95.048798 35.881317 104.070267 95.19466 112.075432 15.917899 113.059433 100 130.049744 7.46769 180.101624 7.426649 198.112671 13.95074 216.123367 22.017619 END IONS BEGIN IONS FEATURE_ID=40 FEATURELIST_FEATURE_ID=Aligned feature list corr PEARSON r greq 0.85 dp greq 5 filtered:40 MSLEVEL=2 RTINSECONDS=71.40 PEPMASS=163.03894 CHARGE=1 FEATURE_MS1_HEIGHT=1.791E6 SPECTYPE=SINGLE_BEST_SCAN COLLISION_ENERGY=[30.0] FRAGMENTATION_METHOD=HCD ISOLATION_WINDOW=0.8000000000000114 IONMODE=Positive USI=[mzspec:DATASET_ID_PLACEHOLDER:20230620_pluskal_nih_04P_G12_id_rt_ms2_positive:335] SCANS=40 Num peaks=22 53.038231 0.900273 56.964375 0.609544 60.83812 0.538484 63.02264 4.002291 73.028038 0.776722 74.031654 0.556716 77.038139 1.464797 79.053848 11.092178 83.543312 0.52478 84.959267 1.881159 89.038162 100 95.048767 11.32138 102.969933 0.664204 105.044716 0.689337 107.04879 11.084742 116.965889 4.383601 117.033203 40.540711 120.406448 0.640094 135.043823 62.284615 139.981949 2.540478 145.028229 28.266973 163.038803 88.27593 END IONS BEGIN IONS FEATURE_ID=41 FEATURELIST_FEATURE_ID=Aligned feature list corr PEARSON r greq 0.85 dp greq 5 filtered:41 MSLEVEL=2 RTINSECONDS=71.40 ADDUCT=[M+H]+ PEPMASS=355.10211 CHARGE=1 FEATURE_MS1_HEIGHT=1.587E6 SPECTYPE=SINGLE_BEST_SCAN COLLISION_ENERGY=[30.0] FRAGMENTATION_METHOD=HCD ISOLATION_WINDOW=0.7999999999999545 IONMODE=Positive USI=[mzspec:DATASET_ID_PLACEHOLDER:20230620_pluskal_nih_04P_G12_id_rt_ms2_positive:336] SCANS=41 Num peaks=2 135.043686 10.243099 163.038864 100 END IONS BEGIN IONS FEATURE_ID=42 FEATURELIST_FEATURE_ID=Aligned feature list corr PEARSON r greq 0.85 dp greq 5 filtered:42 MSLEVEL=2 RTINSECONDS=71.40 ADDUCT=[M+Na]+ PEPMASS=377.0843 CHARGE=1 FEATURE_MS1_HEIGHT=1.208E6 SPECTYPE=SINGLE_BEST_SCAN COLLISION_ENERGY=[30.0] FRAGMENTATION_METHOD=HCD ISOLATION_WINDOW=0.7999999999999545 IONMODE=Positive USI=[mzspec:DATASET_ID_PLACEHOLDER:20230620_pluskal_nih_04P_G12_id_rt_ms2_positive:338] SCANS=42 Num peaks=19 55.394062 3.584552 59.209663 3.600455 61.569103 3.825602 64.594048 4.257282 74.930161 3.511572 77.504974 3.433476 77.705482 3.70128 85.223351 3.038821 159.220276 4.089923 163.037888 4.73942 173.538635 7.985413 215.052536 11.402632 215.260101 5.517003 220.171585 4.320442 272.916443 4.657447 297.191986 3.870331 341.069641 4.314764 376.073578 4.343338 377.084991 100 END IONS nf_output/clustering/spectra_reformatted.mgf0000644000000000000000000001236214726124526020523 0ustar rootrootBEGIN IONS SCANS=1 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=8 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=9 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=10 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=11 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=12 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=13 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=14 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=15 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=16 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=17 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=18 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=19 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=20 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=21 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=22 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=23 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=24 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=25 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=26 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=27 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=28 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=29 PEPMASS=353.08639 CHARGE=1 COLLISION_ENERGY=0.0 67.053871 5.469279 83.048813 5.896999 93.03289 3.909833 95.048737 11.06782 111.043777 8.759204 123.043671 26.88252 133.028152 18.254033 135.043518 5.325812 139.038757 5.054638 151.03862 10.921003 161.023056 18.090189 163.038803 4.916834 179.03392 100.0 197.043808 3.400736 353.087494 20.031807 END IONS BEGIN IONS SCANS=30 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=31 PEPMASS=375.06858 CHARGE=1 COLLISION_ENERGY=0.0 375.069794 100.0 END IONS BEGIN IONS SCANS=32 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=33 PEPMASS=133.05222 CHARGE=1 COLLISION_ENERGY=0.0 72.936722 10.983799 73.937218 9.435212 78.046005 10.490773 90.947472 8.411525 91.947739 8.586186 95.048882 6.6004 104.049149 51.353487 105.033195 10.829368 105.056953 9.084569 133.051956 100.0 END IONS BEGIN IONS SCANS=34 PEPMASS=161.04726 CHARGE=0 COLLISION_ENERGY=0.0 78.046005 3.085627 95.048668 1.034164 104.049065 29.778074 105.033134 4.887588 105.056953 7.296754 132.044128 2.342048 133.051895 88.040116 149.690063 0.562655 161.04689 100.0 END IONS BEGIN IONS SCANS=35 PEPMASS=176.07042 CHARGE=1 COLLISION_ENERGY=0.0 43.017773 0.093828 77.039253 0.084727 78.046333 0.108806 104.049156 1.623902 105.033279 0.205567 105.056992 1.096386 116.049187 0.601324 120.080467 0.191414 130.064911 0.238618 132.044266 0.371919 133.05191 22.112364 134.059738 0.143232 144.044144 0.11792 148.0755 0.148314 161.046799 83.759711 176.070465 100.0 END IONS BEGIN IONS SCANS=36 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=37 PEPMASS=178.0763 CHARGE=1 COLLISION_ENERGY=0.0 104.0494 0.500031 133.052094 4.807347 134.055435 4.582864 135.0578 11.000389 162.050461 9.47643 163.05249 66.042152 173.51857 0.518929 178.076279 100.0 END IONS BEGIN IONS SCANS=38 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=39 PEPMASS=216.1231 CHARGE=1 COLLISION_ENERGY=0.0 43.017738 15.904478 57.069618 11.179069 67.053909 46.753311 69.033112 13.05432 71.048813 13.002596 85.064392 6.533299 86.0597 66.785724 87.043671 63.573033 95.048798 35.881317 104.070267 95.19466 112.075432 15.917899 113.059433 100.0 130.049744 7.46769 180.101624 7.426649 198.112671 13.95074 216.123367 22.017619 END IONS BEGIN IONS SCANS=40 PEPMASS=163.03894 CHARGE=1 COLLISION_ENERGY=0.0 53.038231 0.900273 56.964375 0.609544 60.83812 0.538484 63.02264 4.002291 73.028038 0.776722 74.031654 0.556716 77.038139 1.464797 79.053848 11.092178 83.543312 0.52478 84.959267 1.881159 89.038162 100.0 95.048767 11.32138 102.969933 0.664204 105.044716 0.689337 107.04879 11.084742 116.965889 4.383601 117.033203 40.540711 120.406448 0.640094 135.043823 62.284615 139.981949 2.540478 145.028229 28.266973 163.038803 88.27593 END IONS BEGIN IONS SCANS=41 PEPMASS=355.10211 CHARGE=1 COLLISION_ENERGY=0.0 135.043686 10.243099 163.038864 100.0 END IONS BEGIN IONS SCANS=42 PEPMASS=377.0843 CHARGE=1 COLLISION_ENERGY=0.0 55.394062 3.584552 59.209663 3.600455 61.569103 3.825602 64.594048 4.257282 74.930161 3.511572 77.504974 3.433476 77.705482 3.70128 85.223351 3.038821 159.220276 4.089923 163.037888 4.73942 173.538635 7.985413 215.052536 11.402632 215.260101 5.517003 220.171585 4.320442 272.916443 4.657447 297.191986 3.870331 341.069641 4.314764 376.073578 4.343338 377.084991 100.0 END IONS nf_output/clustering/featuretable_reformated.csv0000644000000000000000000000270714726124524021363 0ustar rootrootrow ID,row m/z,row retention time,intensity_measure,ion_mobility,ion_mobility_unit,ccs,correlation group ID,annotation network number,best ion,auto MS2 verify,identified by n=,partners,neutral M mass,20230620_pluskal_nih_04P_G11_id_rt_ms2_positive.mzML Peak area,20230620_pluskal_nih_04P_G12_id_rt_ms2_positive.mzML Peak area,20230620_pluskal_nih_04P_G4_id_rt_ms2_positive.mzML Peak area,20230620_pluskal_nih_04P_G5_id_rt_ms2_positive.mzML Peak area,20230620_pluskal_nih_05P_A2_id_rt_ms2_positive.mzML Peak area,20230620_pluskal_nih_05P_A3_id_rt_ms2_positive.mzML Peak area,Unnamed: 19 29,353.08638993541086,1.1518624,area,,,,175.0,1.0,[M+H]+,,2.0,29;31,352.07922,0,63209.957,0.0,0,0,0.0, 31,375.068576222148,1.1518624,area,,,,175.0,1.0,[M+Na]+,,3.0,29;38;31,352.07922,0,27609.695,0.0,0,0,0.0, 33,133.05221873143006,1.1551104,area,,,,70.0,,,,,,,0,0.0,0.0,0,0,76125.125, 34,161.04726292150033,1.1551104,area,,,,70.0,,,,,,,0,0.0,0.0,0,0,124087.2, 35,176.0704181499265,1.1551104,area,,,,70.0,0.0,[M+H]+,,3.0,35;26;24,175.06323,0,0.0,0.0,0,0,14852145.0, 37,178.07630291626143,1.1551104,area,,,,70.0,,,,,,,0,0.0,0.0,0,0,105773.96, 39,216.12309858950167,1.1639493,area,,,,,,,,,,,0,0.0,54677.766,0,0,0.0, 40,163.03894210348832,1.1900523,area,,,,391.0,,,,,,,0,49042.42,0.0,0,0,0.0, 41,355.10211266219835,1.1900523,area,,,,391.0,3.0,[M+H]+,,2.0,41;42,354.09496,0,34982.88,0.0,0,0,0.0, 42,377.0843048750744,1.1900523,area,,,,391.0,3.0,[M+Na]+,,2.0,41;42,354.09496,0,29208.387,0.0,0,0,0.0, nf_output/clustering/tall_raw_data.tsv0000644000000000000000000001260714726124526017331 0ustar rootrootrow ID filename area raw_data row m/z row retention time 29 20230620_pluskal_nih_04P_G11_id_rt_ms2_positive.mzML 0.0 0 353.08638993541086 1.1518624 31 20230620_pluskal_nih_04P_G11_id_rt_ms2_positive.mzML 0.0 0 375.068576222148 1.1518624 33 20230620_pluskal_nih_04P_G11_id_rt_ms2_positive.mzML 0.0 0 133.05221873143006 1.1551104 34 20230620_pluskal_nih_04P_G11_id_rt_ms2_positive.mzML 0.0 0 161.04726292150033 1.1551104 35 20230620_pluskal_nih_04P_G11_id_rt_ms2_positive.mzML 0.0 0 176.0704181499265 1.1551104 37 20230620_pluskal_nih_04P_G11_id_rt_ms2_positive.mzML 0.0 0 178.07630291626143 1.1551104 39 20230620_pluskal_nih_04P_G11_id_rt_ms2_positive.mzML 0.0 0 216.12309858950167 1.1639493 40 20230620_pluskal_nih_04P_G11_id_rt_ms2_positive.mzML 0.0 0 163.03894210348832 1.1900523 41 20230620_pluskal_nih_04P_G11_id_rt_ms2_positive.mzML 0.0 0 355.10211266219835 1.1900523 42 20230620_pluskal_nih_04P_G11_id_rt_ms2_positive.mzML 0.0 0 377.0843048750744 1.1900523 29 20230620_pluskal_nih_04P_G12_id_rt_ms2_positive.mzML 63209.957 0 353.08638993541086 1.1518624 31 20230620_pluskal_nih_04P_G12_id_rt_ms2_positive.mzML 27609.695 0 375.068576222148 1.1518624 33 20230620_pluskal_nih_04P_G12_id_rt_ms2_positive.mzML 0.0 0 133.05221873143006 1.1551104 34 20230620_pluskal_nih_04P_G12_id_rt_ms2_positive.mzML 0.0 0 161.04726292150033 1.1551104 35 20230620_pluskal_nih_04P_G12_id_rt_ms2_positive.mzML 0.0 0 176.0704181499265 1.1551104 37 20230620_pluskal_nih_04P_G12_id_rt_ms2_positive.mzML 0.0 0 178.07630291626143 1.1551104 39 20230620_pluskal_nih_04P_G12_id_rt_ms2_positive.mzML 0.0 0 216.12309858950167 1.1639493 40 20230620_pluskal_nih_04P_G12_id_rt_ms2_positive.mzML 49042.42 0 163.03894210348832 1.1900523 41 20230620_pluskal_nih_04P_G12_id_rt_ms2_positive.mzML 34982.88 0 355.10211266219835 1.1900523 42 20230620_pluskal_nih_04P_G12_id_rt_ms2_positive.mzML 29208.387 0 377.0843048750744 1.1900523 29 20230620_pluskal_nih_04P_G4_id_rt_ms2_positive.mzML 0.0 0 353.08638993541086 1.1518624 31 20230620_pluskal_nih_04P_G4_id_rt_ms2_positive.mzML 0.0 0 375.068576222148 1.1518624 33 20230620_pluskal_nih_04P_G4_id_rt_ms2_positive.mzML 0.0 0 133.05221873143006 1.1551104 34 20230620_pluskal_nih_04P_G4_id_rt_ms2_positive.mzML 0.0 0 161.04726292150033 1.1551104 35 20230620_pluskal_nih_04P_G4_id_rt_ms2_positive.mzML 0.0 0 176.0704181499265 1.1551104 37 20230620_pluskal_nih_04P_G4_id_rt_ms2_positive.mzML 0.0 0 178.07630291626143 1.1551104 39 20230620_pluskal_nih_04P_G4_id_rt_ms2_positive.mzML 54677.766 0 216.12309858950167 1.1639493 40 20230620_pluskal_nih_04P_G4_id_rt_ms2_positive.mzML 0.0 0 163.03894210348832 1.1900523 41 20230620_pluskal_nih_04P_G4_id_rt_ms2_positive.mzML 0.0 0 355.10211266219835 1.1900523 42 20230620_pluskal_nih_04P_G4_id_rt_ms2_positive.mzML 0.0 0 377.0843048750744 1.1900523 29 20230620_pluskal_nih_04P_G5_id_rt_ms2_positive.mzML 0.0 0 353.08638993541086 1.1518624 31 20230620_pluskal_nih_04P_G5_id_rt_ms2_positive.mzML 0.0 0 375.068576222148 1.1518624 33 20230620_pluskal_nih_04P_G5_id_rt_ms2_positive.mzML 0.0 0 133.05221873143006 1.1551104 34 20230620_pluskal_nih_04P_G5_id_rt_ms2_positive.mzML 0.0 0 161.04726292150033 1.1551104 35 20230620_pluskal_nih_04P_G5_id_rt_ms2_positive.mzML 0.0 0 176.0704181499265 1.1551104 37 20230620_pluskal_nih_04P_G5_id_rt_ms2_positive.mzML 0.0 0 178.07630291626143 1.1551104 39 20230620_pluskal_nih_04P_G5_id_rt_ms2_positive.mzML 0.0 0 216.12309858950167 1.1639493 40 20230620_pluskal_nih_04P_G5_id_rt_ms2_positive.mzML 0.0 0 163.03894210348832 1.1900523 41 20230620_pluskal_nih_04P_G5_id_rt_ms2_positive.mzML 0.0 0 355.10211266219835 1.1900523 42 20230620_pluskal_nih_04P_G5_id_rt_ms2_positive.mzML 0.0 0 377.0843048750744 1.1900523 29 20230620_pluskal_nih_05P_A2_id_rt_ms2_positive.mzML 0.0 0 353.08638993541086 1.1518624 31 20230620_pluskal_nih_05P_A2_id_rt_ms2_positive.mzML 0.0 0 375.068576222148 1.1518624 33 20230620_pluskal_nih_05P_A2_id_rt_ms2_positive.mzML 0.0 0 133.05221873143006 1.1551104 34 20230620_pluskal_nih_05P_A2_id_rt_ms2_positive.mzML 0.0 0 161.04726292150033 1.1551104 35 20230620_pluskal_nih_05P_A2_id_rt_ms2_positive.mzML 0.0 0 176.0704181499265 1.1551104 37 20230620_pluskal_nih_05P_A2_id_rt_ms2_positive.mzML 0.0 0 178.07630291626143 1.1551104 39 20230620_pluskal_nih_05P_A2_id_rt_ms2_positive.mzML 0.0 0 216.12309858950167 1.1639493 40 20230620_pluskal_nih_05P_A2_id_rt_ms2_positive.mzML 0.0 0 163.03894210348832 1.1900523 41 20230620_pluskal_nih_05P_A2_id_rt_ms2_positive.mzML 0.0 0 355.10211266219835 1.1900523 42 20230620_pluskal_nih_05P_A2_id_rt_ms2_positive.mzML 0.0 0 377.0843048750744 1.1900523 29 20230620_pluskal_nih_05P_A3_id_rt_ms2_positive.mzML 0.0 0 353.08638993541086 1.1518624 31 20230620_pluskal_nih_05P_A3_id_rt_ms2_positive.mzML 0.0 0 375.068576222148 1.1518624 33 20230620_pluskal_nih_05P_A3_id_rt_ms2_positive.mzML 76125.125 0 133.05221873143006 1.1551104 34 20230620_pluskal_nih_05P_A3_id_rt_ms2_positive.mzML 124087.2 0 161.04726292150033 1.1551104 35 20230620_pluskal_nih_05P_A3_id_rt_ms2_positive.mzML 14852145.0 0 176.0704181499265 1.1551104 37 20230620_pluskal_nih_05P_A3_id_rt_ms2_positive.mzML 105773.96 0 178.07630291626143 1.1551104 39 20230620_pluskal_nih_05P_A3_id_rt_ms2_positive.mzML 0.0 0 216.12309858950167 1.1639493 40 20230620_pluskal_nih_05P_A3_id_rt_ms2_positive.mzML 0.0 0 163.03894210348832 1.1900523 41 20230620_pluskal_nih_05P_A3_id_rt_ms2_positive.mzML 0.0 0 355.10211266219835 1.1900523 42 20230620_pluskal_nih_05P_A3_id_rt_ms2_positive.mzML 0.0 0 377.0843048750744 1.1900523 nf_output/clustering/spectra_filtered.mgf0000644000000000000000000001112514726124526020001 0ustar rootrootBEGIN IONS SCANS=1 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=3 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=8 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=9 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=10 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=11 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=12 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=13 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=14 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=15 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=16 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=17 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=18 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=19 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=20 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=21 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=22 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=23 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=24 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=25 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=26 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=27 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=28 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=29 PEPMASS=353.08639 CHARGE=1 COLLISION_ENERGY=0.0 67.053871 5.469279 83.048813 5.896999 93.03289 3.909833 95.048737 11.06782 111.043777 8.759204 123.043671 26.88252 133.028152 18.254033 135.043518 5.325812 139.038757 5.054638 151.03862 10.921003 161.023056 18.090189 163.038803 4.916834 179.03392 100.0 197.043808 3.400736 END IONS BEGIN IONS SCANS=30 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=31 PEPMASS=375.06858 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=32 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=33 PEPMASS=133.05222 CHARGE=1 COLLISION_ENERGY=0.0 72.936722 10.983799 73.937218 9.435212 78.046005 10.490773 90.947472 8.411525 91.947739 8.586186 95.048882 6.6004 104.049149 51.353487 105.033195 10.829368 105.056953 9.084569 END IONS BEGIN IONS SCANS=34 PEPMASS=161.04726 CHARGE=0 COLLISION_ENERGY=0.0 78.046005 3.085627 95.048668 1.034164 104.049065 29.778074 105.033134 4.887588 105.056953 7.296754 132.044128 2.342048 133.051895 88.040116 END IONS BEGIN IONS SCANS=35 PEPMASS=176.07042 CHARGE=1 COLLISION_ENERGY=0.0 43.017773 0.093828 77.039253 0.084727 78.046333 0.108806 104.049156 1.623902 105.056992 1.096386 116.049187 0.601324 130.064911 0.238618 132.044266 0.371919 133.05191 22.112364 END IONS BEGIN IONS SCANS=36 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=37 PEPMASS=178.0763 CHARGE=1 COLLISION_ENERGY=0.0 104.0494 0.500031 133.052094 4.807347 134.055435 4.582864 135.0578 11.000389 END IONS BEGIN IONS SCANS=38 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=39 PEPMASS=216.1231 CHARGE=1 COLLISION_ENERGY=0.0 43.017738 15.904478 67.053909 46.753311 69.033112 13.05432 71.048813 13.002596 86.0597 66.785724 87.043671 63.573033 95.048798 35.881317 104.070267 95.19466 112.075432 15.917899 113.059433 100.0 130.049744 7.46769 180.101624 7.426649 END IONS BEGIN IONS SCANS=40 PEPMASS=163.03894 CHARGE=1 COLLISION_ENERGY=0.0 63.02264 4.002291 77.038139 1.464797 79.053848 11.092178 84.959267 1.881159 89.038162 100.0 95.048767 11.32138 107.04879 11.084742 116.965889 4.383601 117.033203 40.540711 135.043823 62.284615 139.981949 2.540478 END IONS BEGIN IONS SCANS=41 PEPMASS=355.10211 CHARGE=1 COLLISION_ENERGY=0.0 135.043686 10.243099 163.038864 100.0 END IONS BEGIN IONS SCANS=42 PEPMASS=377.0843 CHARGE=1 COLLISION_ENERGY=0.0 55.394062 3.584552 59.209663 3.600455 61.569103 3.825602 64.594048 4.257282 74.930161 3.511572 77.705482 3.70128 159.220276 4.089923 163.037888 4.73942 173.538635 7.985413 215.052536 11.402632 215.260101 5.517003 220.171585 4.320442 272.916443 4.657447 297.191986 3.870331 341.069641 4.314764 END IONS nf_output/MIADB.mgf.tsv0000644000000000000000000000000114726124523013716 0ustar rootroot nf_output/GNPS-NUTRI-METAB-FEM-NEG.mgf.tsv0000644000000000000000000000000114726124523016412 0ustar rootroot nf_output/UM-NPDC.mgf.tsv0000644000000000000000000000000114726124523014145 0ustar rootroot nf_output/MCE-DRUG.mgf.tsv0000644000000000000000000000000114726124524014246 0ustar rootroot nf_output/GNPS-SCIEX-LIBRARY.mgf.tsv0000644000000000000000000000000114726124523015624 0ustar rootroot nf_output/MMV_NEGATIVE.mgf.tsv0000644000000000000000000000000114726124522015022 0ustar rootroot nf_output/BMDMS-NP.mgf.tsv0000644000000000000000000000000114726124532014257 0ustar rootroot nf_output/MSNLIB-NEGATIVE.mgf.tsv0000644000000000000000000000000114726124526015271 0ustar rootroot nf_output/GNPS-LIBRARY.mgf.tsv0000644000000000000000000000000114726124526014756 0ustar rootroot nf_output/GNPS-SELLECKCHEM-FDA-PART1.mgf.tsv0000644000000000000000000000000114726124524016604 0ustar rootroot nf_resume_cmd.sh0000644000000000000000000000121114726124506012720 0ustar rootrootnextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/4cc24485b44d484f85790a985b993faa/job_parameters.yaml -w /data/nf_data/server/nf_work/4cc24485b44d484f85790a985b993faa -with-report /data/nf_data/server/nf_tasks/4cc24485b44d484f85790a985b993faa/job_report.html -with-timeline /data/nf_data/server/nf_tasks/4cc24485b44d484f85790a985b993faa/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/4cc24485b44d484f85790a985b993faa/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/4cc24485b44d484f85790a985b993faa -c /app/launchserver/nextflow.configsubmission_parameters.yaml0000644000000000000000000000154414726124506015071 0ustar rootrootcreate_time: 2024-12-10 12:44:46 PST-0800 description: test new format featurefindingtool: MZMINE fragment_tolerance: '0.5' input_libraries: LIBRARYLOCATION/LC/LIBRARY input_raw_spectra: '' input_supplemental_edges: '' inputfeatures: USERUPLOAD/robinschmid/test/gnpstest_quant.csv inputspectra: USERUPLOAD/robinschmid/test/gnpstest.mgf library_analog_max_shift: '1999' library_analog_search: '0' library_min_cosine: '0.7' library_min_matched_peaks: '6' library_topk: '1' metadata_filename: '' networking_max_shift: '1999' networking_min_cosine: '0.7' networking_min_matched_peaks: '6' normalization: None pm_tolerance: '2.0' precursor_filter: '1' task: 4cc24485b44d484f85790a985b993faa topology_maxcomponent: '100' topology_topk: '10' window_filter: '1' workflow_version: SERVER:2024.09.17;WORKFLOW:2024.10.09 workflowname: feature_based_molecular_networking_workflow workflowdisplay.yaml0000644000000000000000000003040214726124506013706 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 `;}}]' # Creating all features tall table - name: All Quantification Features displayname: All Quantification Features viewname: allfeaturestall displaytype: datatable_serverbig parameters: filename: nf_output/clustering/tall_raw_data.tsv columns: - title: "View" data: - title: "Feature ID" data: "row ID" - title: "filename" data: filename - title: "area" data: area - title: "m/z" data: "row m/z" - title: "rt" data: "row retention time" - title: "Has Raw Data" data: raw_data columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { // If raw data is 1, then lets link, otherwise no link if(row["raw_data"] == 1) { return ` View LCMS Run `; } else { return `No Original mzML Data`; } }}]' - 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 # CMMC Linkouts - name: Downstream Analysis - CMMC Enrichment Analysis displayname: Downstream Analysis - CMMC Enrichment Analysis viewname: downstreamcmmc displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:cmmc_gnps_network_enrichment_workflow hashparam: - gnps2_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml - gnps2_mgf:TASKLOCATION/[task]/nf_output/clustering/spectra_reformatted.mgf - datasource:GNPS2 - description:Downstream from [task] Feature Based Molecular Networking