flow_filelinking.yaml0000644000000000000000000001237614741752173014006 0ustar rootroot- parameter: inputfeatures target: inputfeatures/TD2_quant_full.csv - parameter: inputspectra target: inputspectra/TD2.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 - parameter: input_supplemental_edges target: input_supplemental_edges/TD2_edges_msannotation.csv input_libraries/0000755000000000000000000000000014741752173012762 5ustar rootrootinput_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf0000777000000000000000000000000014741752173040152 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgfustar rootrootinput_libraries/MSNLIB-POSITIVE.mgf0000777000000000000000000000000014741752173032234 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-POSITIVE.mgfustar rootrootinput_libraries/BILELIB19.mgf0000777000000000000000000000000014741752173030214 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.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.mgf0000777000000000000000000000000014741752173043035 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar rootrootinput_libraries/SUMNER.mgf0000777000000000000000000000000014741752173027606 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgfustar rootrootinput_libraries/MMV_POSITIVE.mgf0000777000000000000000000000000014741752173031526 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgfustar rootrootinput_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf0000777000000000000000000000000014741752173034210 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgfustar rootrootinput_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf0000777000000000000000000000000014741752173034770 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgfustar rootrootinput_libraries/PSU-MSMLS.mgf0000777000000000000000000000000014741752173030464 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgfustar rootrootinput_libraries/PNNL-LIPIDS-NEGATIVE.mgf0000777000000000000000000000000014741752173033446 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgfustar rootrootinput_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf0000777000000000000000000000000014741752173034404 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-MISC.mgf0000777000000000000000000000000014741752173033714 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgfustar rootrootinput_libraries/MMV_NEGATIVE.mgf0000777000000000000000000000000014741752173031426 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgfustar rootrootinput_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf0000777000000000000000000000000014741752173034464 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgfustar rootrootinput_libraries/MONA.mgf0000777000000000000000000000000014741752173027050 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgfustar rootrootinput_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf0000777000000000000000000000000014741752173036064 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-POSITIVE-LIBRARY.mgfustar rootrootinput_libraries/GNPS-MSMLS.mgf0000777000000000000000000000000014741752173030664 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgfustar rootrootinput_libraries/UM-NPDC.mgf0000777000000000000000000000000014741752173027672 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgfustar rootrootinput_libraries/ELIXDB-LICHEN-DATABASE.mgf0000777000000000000000000000000014741752173033706 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgfustar rootrootinput_libraries/MSNLIB-NEGATIVE.mgf0000777000000000000000000000000014741752173032134 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.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.mgf0000777000000000000000000000000014741752173042735 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar rootrootinput_libraries/ECRFS_DB.mgf0000777000000000000000000000000014741752173030202 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECRFS_DB.mgfustar rootrootinput_libraries/XANTHONES-DB.mgf0000777000000000000000000000000014741752173031250 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgfustar rootrootinput_libraries/PNNL-LIPIDS-POSITIVE.mgf0000777000000000000000000000000014741752173033546 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgfustar rootrootinput_libraries/PHENOLICSDB.mgf0000777000000000000000000000000014741752173031050 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgfustar rootrootinput_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf0000777000000000000000000000000014741752173034270 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgfustar rootrootinput_libraries/CMMC-FOOD-BIOMARKERS.mgf0000777000000000000000000000000014741752173033364 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-FOOD-BIOMARKERS.mgfustar rootroot././@LongLink0000644000000000000000000000015000000000000011576 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgfinput_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf0000777000000000000000000000000014741752173042146 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar rootrootinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf0000777000000000000000000000000014741752173036764 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgfustar rootrootinput_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf0000777000000000000000000000000014741752173036552 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgfustar rootrootinput_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf0000777000000000000000000000000014741752173037036 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgfustar rootrootinput_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf0000777000000000000000000000000014741752173035556 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgfustar rootrootinput_libraries/GNPS-FAULKNERLEGACY.mgf0000777000000000000000000000000014741752173033266 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgfustar rootrootinput_libraries/MASSBANK.mgf0000777000000000000000000000000014741752173030162 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgfustar rootrootinput_libraries/GNPS-NIST14-MATCHES.mgf0000777000000000000000000000000014741752173033106 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgfustar rootrootinput_libraries/GNPS-SCIEX-LIBRARY.mgf0000777000000000000000000000000014741752173033030 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgfustar rootrootinput_libraries/GNPS-LIBRARY.mgf0000777000000000000000000000000014741752173031306 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgfustar rootrootinput_libraries/CASMI.mgf0000777000000000000000000000000014741752173027254 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgfustar rootrootinput_libraries/MASSBANKEU.mgf0000777000000000000000000000000014741752173030646 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgfustar rootrootinput_libraries/HMDB.mgf0000777000000000000000000000000014741752173027010 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgfustar rootrootinput_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf0000777000000000000000000000000014741752173035764 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-NEGATIVE-LIBRARY.mgfustar rootrootinput_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf0000777000000000000000000000000014741752173035554 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgfustar rootrootinput_libraries/HCE-CELL-LYSATE-LIPIDS.mgf0000777000000000000000000000000014741752173033756 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgfustar rootrootinput_libraries/MCE-DRUG.mgf0000777000000000000000000000000014741752173030072 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MCE-DRUG.mgfustar rootrootinput_libraries/IQAMDB.mgf0000777000000000000000000000000014741752173027456 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgfustar rootrootinput_libraries/GNPS-EMBL-MCF.mgf0000777000000000000000000000000014741752173031342 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgfustar rootrootinput_libraries/LDB_POSITIVE.mgf0000777000000000000000000000000014741752173031432 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf0000777000000000000000000000000014741752173040116 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgfustar rootrootinput_libraries/GNPS-IOBA-NHC.mgf0000777000000000000000000000000014741752173031336 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgfustar rootrootinput_libraries/RESPECT.mgf0000777000000000000000000000000014741752173027776 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgfustar rootrootinput_libraries/BMDMS-NP.mgf0000777000000000000000000000000014741752173030116 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgfustar rootrootinput_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf0000777000000000000000000000000014741752173035610 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgfustar rootrootinput_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf0000777000000000000000000000000014741752173034704 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-N-ACYL-LIPIDS-MASSQL.mgfustar rootrootinput_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf0000777000000000000000000000000014741752173034766 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgfustar rootrootinput_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf0000777000000000000000000000000014741752173035632 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgfustar rootrootinput_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf0000777000000000000000000000000014741752173034566 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgfustar rootrootinput_libraries/MIADB.mgf0000777000000000000000000000000014741752173027214 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgfustar rootrootinput_libraries/LDB_NEGATIVE.mgf0000777000000000000000000000000014741752173031332 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgfustar rootrootinput_libraries/NEO-MSMS.mgf0000777000000000000000000000000014741752173030160 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf0000777000000000000000000000000014741752173040216 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgfustar rootrootinput_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf0000777000000000000000000000000014741752173035524 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgfustar rootrootinput_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf0000777000000000000000000000000014741752173035214 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgfustar rootrootinput_libraries/LEAFBOT.mgf0000777000000000000000000000000014741752173027714 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgfustar rootrootinput_libraries/BERKELEY-LAB.mgf0000777000000000000000000000000014741752173031160 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgfustar rootrootinput_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf0000777000000000000000000000000014741752173034036 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgfustar rootrootinput_raw_spectra/0000755000000000000000000000000014741752173013320 5ustar rootrootinput_supplemental_edges/0000755000000000000000000000000014741752173014666 5ustar rootrootinput_supplemental_edges/TD2_edges_msannotation.csv0000777000000000000000000000000014741752173037553 2/data/nf_data/useruploads/richardmaseruka/TD22/TD2_edges_msannotation.csvustar rootrootinputfeatures/0000755000000000000000000000000014741752173012465 5ustar rootrootinputfeatures/TD2_quant_full.csv0000777000000000000000000000000014741752173032134 2/data/nf_data/useruploads/richardmaseruka/TD22/TD2_quant_full.csvustar rootrootinputspectra/0000755000000000000000000000000014741752173012310 5ustar rootrootinputspectra/TD2.mgf0000777000000000000000000000000014741752173025227 2/data/nf_data/useruploads/richardmaseruka/TD22/TD2.mgfustar rootrootjob_dag.html0000644000000000000000000002201614741752605012043 0ustar rootroot Nextflow Cytoscape.js with Dagre

Nextflow Cytoscape.js with Dagre

job_parameters.yaml0000644000000000000000000000257214741752173013456 0ustar rootrootOMETAFLOW_SERVER: http://ometaflow-launchserver:4000 OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library OMETAMASST_SERVER: http://ometamasst-web:5000/masst OMETATASK: 01dc18a018274b39b5cf3eabcfea4bbc OMETAUSER: richardmaseruka create_time: 2025-01-15 07:31:03 PST-0800 description: TD2 again featurefindingtool: MZMINE fragment_tolerance: '0.5' input_libraries: /data/nf_data/server/nf_tasks/01dc18a018274b39b5cf3eabcfea4bbc/input_libraries input_raw_spectra: NO_FILE input_supplemental_edges: /data/nf_data/server/nf_tasks/01dc18a018274b39b5cf3eabcfea4bbc/input_supplemental_edges inputfeatures: /data/nf_data/server/nf_tasks/01dc18a018274b39b5cf3eabcfea4bbc/inputfeatures/TD2_quant_full.csv inputspectra: /data/nf_data/server/nf_tasks/01dc18a018274b39b5cf3eabcfea4bbc/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/01dc18a018274b39b5cf3eabcfea4bbc task: 01dc18a018274b39b5cf3eabcfea4bbc topology_maxcomponent: '100' topology_topk: '10' window_filter: '1' workflow_version: SERVER:2024.09.17;WORKFLOW:2025.01.14 workflowname: feature_based_molecular_networking_workflow job_report.html0000644000000000000000001373477114741752605012651 0ustar rootroot [stupefied_hugle] Nextflow Workflow Report

Nextflow workflow report

[stupefied_hugle]

Workflow execution completed successfully. One or more tasks reported an error condition.
Run times
15-Jan-2025 15:31:06 - 15-Jan-2025 15:35:28 (duration: 4m 22s)
  142 succeeded  
  0 cached  
  1 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/01dc18a018274b39b5cf3eabcfea4bbc/job_parameters.yaml -w /data/nf_data/server/nf_work/01dc18a018274b39b5cf3eabcfea4bbc -with-report /data/nf_data/server/nf_tasks/01dc18a018274b39b5cf3eabcfea4bbc/job_report.html -with-timeline /data/nf_data/server/nf_tasks/01dc18a018274b39b5cf3eabcfea4bbc/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/01dc18a018274b39b5cf3eabcfea4bbc/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/01dc18a018274b39b5cf3eabcfea4bbc' -c /app/launchserver/nextflow.config
CPU-Hours
0.4 (0.1% failed)
Launch directory
/data/nf_data/server/nf_tasks/01dc18a018274b39b5cf3eabcfea4bbc
Work directory
/data/nf_data/server/nf_work/01dc18a018274b39b5cf3eabcfea4bbc
Project directory
/app/workflows_user/feature_based_molecular_networking_workflow
Script name
nf_workflow.nf
Script ID
b2294b5da7da718e7287b0a5638fc910
Workflow session
e40a2ea9-2233-4d25-a66c-c7173cb09069
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

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(tasks table omitted because the dataset is too big)
job_timeline.html0000644000000000000000000107773114741752605013135 0ustar rootroot

Processes execution timeline

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metadata_filename/0000755000000000000000000000000014741752173013207 5ustar rootrootnextflow_stdout.log0000644000000000000000000022773314741752606013561 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` [stupefied_hugle] - 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 - [- ] process > filesummary - [- ] process > quantification_table_reform... - [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [- ] process > summaryLibrary [ 0%] 0 of 7 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile - [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (13) [- ] process > filesummary [ 0%] 0 of 1 [09/9995f9] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [c1/076adc] process > summaryLibrary (43) [ 0%] 0 of 61 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (28) [- ] process > filesummary [ 0%] 0 of 1 [09/9995f9] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [50/d85358] process > summaryLibrary (22) [ 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 (40) [30/f444d4] process > filesummary (1) [ 0%] 0 of 1 [09/9995f9] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [07/a7503e] process > summaryLibrary (16) [ 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 (46) [30/f444d4] process > filesummary (1) [ 0%] 0 of 1 [09/9995f9] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [32/e7c890] process > summaryLibrary (40) [ 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 (54) [30/f444d4] process > filesummary (1) [ 0%] 0 of 1 [09/9995f9] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [3f/9a483e] process > summaryLibrary (24) [ 0%] 0 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (58) [30/f444d4] process > filesummary (1) [ 0%] 0 of 1 [09/9995f9] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [d2/eea8a4] process > summaryLibrary (57) [ 0%] 0 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (64) [30/f444d4] process > filesummary (1) [ 0%] 0 of 1 [09/9995f9] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [67/66ba19] process > summaryLibrary (20) [ 0%] 0 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (68) [30/f444d4] process > filesummary (1) [ 0%] 0 of 1 [09/9995f9] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [1c/2dd6ba] process > summaryLibrary (1) [ 0%] 0 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (68) [30/f444d4] process > filesummary (1) [ 0%] 0 of 1 [09/9995f9] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [1c/2dd6ba] process > summaryLibrary (1) [ 0%] 0 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (68) [30/f444d4] process > filesummary (1) [ 0%] 0 of 1 [09/9995f9] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [f0/14a45a] process > summaryLibrary (32) [ 7%] 5 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (68) [30/f444d4] process > filesummary (1) [ 0%] 0 of 1 [09/9995f9] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [c1/076adc] process > summaryLibrary (43) [ 12%] 8 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (68) [30/f444d4] process > filesummary (1) [ 0%] 0 of 1 [09/9995f9] process > quantification_table_reform... [ 0%] 0 of 1 [- ] process > filter_spectra - [- ] process > librarySearchData - [- ] process > librarymergeResults - [2a/ae38fe] process > summaryLibrary (31) [ 23%] 15 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > createTallRawData - executor > local (70) [30/f444d4] process > filesummary (1) [ 0%] 0 of 1 [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [5b/9ba79c] process > summaryLibrary (14) [ 52%] 34 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [ 0%] 0 of 1 executor > local (71) [30/f444d4] process > filesummary (1) [ 0%] 0 of 1 [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [6e/129e88] process > summaryLibrary (54) [ 73%] 48 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [ 0%] 0 of 1 executor > local (71) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [d7/5a89c6] process > summaryLibrary (44) [ 81%] 53 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [ 0%] 0 of 1 executor > local (71) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [76/f91d28] process > summaryLibrary (3) [ 84%] 55 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [ 0%] 0 of 1 executor > local (71) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [62/5aa5b7] process > summaryLibrary (52) [ 89%] 58 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [ 0%] 0 of 1 executor > local (71) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [3f/9a483e] process > summaryLibrary (24) [ 92%] 60 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [ 0%] 0 of 1 executor > local (71) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [19/883a07] process > summaryLibrary (37) [ 93%] 61 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (71) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [- ] process > librarySearchData - [- ] process > librarymergeResults - [67/66ba19] process > summaryLibrary (20) [ 96%] 63 of 65 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (84) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [50/1dceca] process > librarySearchData (49) [ 0%] 0 of 65 [- ] process > librarymergeResults - [67/66ba19] process > summaryLibrary (20) [ 96%] 63 of 65 [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (112) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [4a/3de4d5] process > librarySearchData (63) [ 0%] 0 of 65 [- ] process > librarymergeResults - [67/66ba19] process > summaryLibrary (20) [ 96%] 63 of 65 [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (133) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [14/5df0fd] process > librarySearchData (47) [ 0%] 0 of 65 [- ] process > librarymergeResults - [67/66ba19] process > summaryLibrary (20) [ 96%] 63 of 65 [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (137) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [7e/52d3ba] process > librarySearchData (52) [ 0%] 0 of 65 [- ] process > librarymergeResults - [67/66ba19] process > summaryLibrary (20) [ 96%] 63 of 65 [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (138) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [7e/52d3ba] process > librarySearchData (52) [ 0%] 0 of 65 [- ] process > librarymergeResults - [67/66ba19] process > summaryLibrary (20) [ 96%] 63 of 65 [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (138) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [7e/52d3ba] process > librarySearchData (52) [ 0%] 0 of 65 [- ] process > librarymergeResults - [6c/3a254d] process > summaryLibrary (2) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (138) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [7e/52d3ba] process > librarySearchData (52) [ 0%] 0 of 65 [- ] process > librarymergeResults - [6c/3a254d] process > summaryLibrary (2) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [- ] process > filterNetwork - [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [7e/52d3ba] process > librarySearchData (52) [ 0%] 0 of 65 [- ] process > librarymergeResults - [6c/3a254d] process > summaryLibrary (2) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [ 0%] 0 of 1 [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [21/614e2b] process > librarySearchData (38) [ 1%] 1 of 65 [- ] process > librarymergeResults - [6c/3a254d] process > summaryLibrary (2) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [ 0%] 0 of 1 [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [b6/fd648b] process > librarySearchData (31) [ 4%] 3 of 65 [- ] process > librarymergeResults - [6c/3a254d] process > summaryLibrary (2) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [ 0%] 0 of 1 [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [b4/e9ab1b] process > librarySearchData (22) [ 24%] 16 of 65 [- ] process > librarymergeResults - [6c/3a254d] process > summaryLibrary (2) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [ 0%] 0 of 1 [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [1f/ab3d11] process > librarySearchData (43) [ 30%] 20 of 65 [- ] process > librarymergeResults - [6c/3a254d] process > summaryLibrary (2) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [ 0%] 0 of 1 [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [a5/9910f6] process > librarySearchData (18) [ 43%] 28 of 65 [- ] process > librarymergeResults - [6c/3a254d] process > summaryLibrary (2) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [ 0%] 0 of 1 [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [55/a67a57] process > librarySearchData (6) [ 50%] 33 of 65 [- ] process > librarymergeResults - [6c/3a254d] process > summaryLibrary (2) [ 98%] 64 of 65 [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [ 0%] 0 of 1 [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [e9/4d8cb1] process > librarySearchData (9) [ 52%] 34 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [57/513a17] process > librarySearchData (26) [ 53%] 35 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [3a/cdbd20] process > librarySearchData (32) [ 55%] 36 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [1b/4e44ad] process > librarySearchData (16) [ 58%] 38 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [c7/01e0ba] process > librarySearchData (53) [ 60%] 39 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [46/ef57ab] process > librarySearchData (60) [ 61%] 40 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [d1/1b86ed] process > librarySearchData (56) [ 63%] 41 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [29/cbdb0a] process > librarySearchData (14) [ 64%] 42 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [25/bdaf43] process > librarySearchData (10) [ 66%] 43 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [63/d6f339] process > librarySearchData (64) [ 67%] 44 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [1b/912902] process > librarySearchData (42) [ 69%] 45 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [99/181892] process > librarySearchData (62) [ 70%] 46 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [36/ac0f4f] process > librarySearchData (58) [ 72%] 47 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [29/9e7196] process > librarySearchData (44) [ 73%] 48 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [14/5df0fd] process > librarySearchData (47) [ 75%] 49 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [ab/103e5d] process > librarySearchData (29) [ 76%] 50 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [05/61ba5a] process > librarySearchData (8) [ 78%] 51 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [5e/ad4cc6] process > librarySearchData (54) [ 80%] 52 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [00/0a8575] process > librarySearchData (20) [ 81%] 53 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [ff/557e2c] process > librarySearchData (35) [ 83%] 54 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [46/e386aa] process > librarySearchData (34) [ 84%] 55 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [22/110c4d] process > librarySearchData (51) [ 86%] 56 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [49/498b8b] process > librarySearchData (24) [ 87%] 57 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ [fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [4c/decab2] process > librarySearchData (3) [ 89%] 58 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [6c/2f6543] process > librarySearchData (28) [ 90%] 59 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [a1/74b92e] process > librarySearchData (27) [ 92%] 60 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [d3/f94103] process > librarySearchData (4) [ 93%] 61 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [75/7089ba] process > librarySearchData (2) [ 95%] 62 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [7e/52d3ba] process > librarySearchData (52) [ 96%] 63 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ executor > local (139) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [b1/b6a954] process > librarySearchData (37) [ 98%] 64 of 65 [- ] process > librarymergeResults - [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ executor > local (140) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [94/84087a] process > librarySearchData (15) [100%] 65 of 65 ✔ [37/a89dd0] process > librarymergeResults [ 0%] 0 of 1 [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [- ] process > librarygetGNPSAnnotations - [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ executor > local (141) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [94/84087a] process > librarySearchData (15) [100%] 65 of 65 ✔ [37/a89dd0] process > librarymergeResults [100%] 1 of 1 ✔ [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [42/f64f7e] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1 [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ executor > local (142) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [94/84087a] process > librarySearchData (15) [100%] 65 of 65 ✔ [37/a89dd0] process > librarymergeResults [100%] 1 of 1 ✔ [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [42/f64f7e] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [b2/d6fc57] process > enrichClusterSummary (1) [ 0%] 0 of 1 [- ] process > createNetworkGraphML - [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ executor > local (143) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [94/84087a] process > librarySearchData (15) [100%] 65 of 65 ✔ [37/a89dd0] process > librarymergeResults [100%] 1 of 1 ✔ [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [42/f64f7e] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [b2/d6fc57] process > enrichClusterSummary (1) [100%] 1 of 1 ✔ [ec/79bbd1] process > createNetworkGraphML (1) [ 0%] 0 of 1 [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ executor > local (143) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [94/84087a] process > librarySearchData (15) [100%] 65 of 65 ✔ [37/a89dd0] process > librarymergeResults [100%] 1 of 1 ✔ [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [42/f64f7e] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [b2/d6fc57] process > enrichClusterSummary (1) [100%] 1 of 1 ✔ [ec/79bbd1] process > createNetworkGraphML (1) [ 0%] 0 of 1 [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ executor > local (143) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [94/84087a] process > librarySearchData (15) [100%] 65 of 65 ✔ [37/a89dd0] process > librarymergeResults [100%] 1 of 1 ✔ [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [42/f64f7e] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [b2/d6fc57] process > enrichClusterSummary (1) [100%] 1 of 1 ✔ [ec/79bbd1] process > createNetworkGraphML (1) [100%] 1 of 1 ✔ [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ executor > local (143) [30/f444d4] process > filesummary (1) [100%] 1 of 1 ✔ [09/9995f9] process > quantification_table_reform... [100%] 1 of 1 ✔ [1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔ [94/84087a] process > librarySearchData (15) [100%] 65 of 65 ✔ [37/a89dd0] process > librarymergeResults [100%] 1 of 1 ✔ [6a/f993a9] process > summaryLibrary (15) [100%] 65 of 65 ✔ [42/f64f7e] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [2d/c61d97] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [9b/bc9412] process > calculatePairs (1) [100%] 1 of 1 ✔ [17/eba897] process > filterNetwork (1) [100%] 1 of 1 ✔ [22/c26bed] process > createMetadataFile (1) [100%] 1 of 1 ✔ [cf/bea844] process > calculateGroupings (1) [100%] 1 of 1 ✔ [b2/d6fc57] process > enrichClusterSummary (1) [100%] 1 of 1 ✔ [ec/79bbd1] process > createNetworkGraphML (1) [100%] 1 of 1 ✔ [fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔ Completed at: 15-Jan-2025 15:35:29 Duration : 4m 23s CPU hours : 0.4 (0.1% failed) Succeeded : 142 Ignored : 1 Failed : 1 nf_cmd.sh0000644000000000000000000000120114741752174011344 0ustar rootrootnextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/01dc18a018274b39b5cf3eabcfea4bbc/job_parameters.yaml -w /data/nf_data/server/nf_work/01dc18a018274b39b5cf3eabcfea4bbc -with-report /data/nf_data/server/nf_tasks/01dc18a018274b39b5cf3eabcfea4bbc/job_report.html -with-timeline /data/nf_data/server/nf_tasks/01dc18a018274b39b5cf3eabcfea4bbc/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/01dc18a018274b39b5cf3eabcfea4bbc/job_dag.html -with-weblog http://localhost:4000/nf_weblog/01dc18a018274b39b5cf3eabcfea4bbc -c /app/launchserver/nextflow.confignf_output/0000755000000000000000000000000014741752602011607 5ustar rootrootnf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf.tsv0000644000000000000000000000000114741752210017577 0ustar rootroot nf_output/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf.tsv0000644000000000000000000000000114741752207017065 0ustar rootroot nf_output/RESPECT.mgf.tsv0000644000000000000000000000000114741752207014212 0ustar rootroot nf_output/GNPS-NUTRI-METAB-FEM-POS.mgf.tsv0000644000000000000000000000000114741752207016445 0ustar rootroot nf_output/GNPS-EMBL-MCF.mgf.tsv0000644000000000000000000000000114741752207014774 0ustar rootroot nf_output/HMDB.mgf.tsv0000644000000000000000000000000114741752207013617 0ustar rootroot nf_output/GNPS-NIH-CLINICALCOLLECTION1.mgf.tsv0000644000000000000000000000000114741752207017101 0ustar rootroot nf_output/HCE-CELL-LYSATE-LIPIDS.mgf.tsv0000644000000000000000000000000114741752207016202 0ustar rootroot nf_output/PNNL-LIPIDS-POSITIVE.mgf.tsv0000644000000000000000000000000114741752210016070 0ustar rootroot nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf.tsv0000644000000000000000000000000114741752210022152 0ustar rootroot nf_output/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf.tsv0000644000000000000000000000000114741752207017130 0ustar rootroot nf_output/GNPS-LIBRARY.mgf.tsv0000644000000000000000000000000114741752211014751 0ustar rootroot nf_output/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf.tsv0000644000000000000000000000000114741752210021525 0ustar rootroot nf_output/temp_pairs/0000755000000000000000000000000014741752216013753 5ustar rootrootnf_output/temp_pairs/0.params_aligns.tsv0000644000000000000000000000237514741752216017476 0ustar rootrootCLUSTERID1 CLUSTERID2 DeltaMZ MinRatio Cosine AlignScore2 AlignScore3 373 392 0.000 0.000 0.8172 0.5776 1 373 527 -136.016 0.000 0.8196 0.7667 1 373 544 -136.016 0.000 0.8389 0.6968 1 392 527 -136.016 0.000 0.8207 0.6182 1 392 544 -136.016 0.000 0.8695 0.7748 1 455 537 -25.980 0.000 0.9251 0.6556 1 473 542 -15.995 0.000 0.9074 0.7251 1 473 619 -14.016 0.000 0.7112 0.5432 1 482 560 -15.996 0.000 0.7191 0.5756 1 482 627 -14.016 0.000 0.8085 0.6721 1 482 708 -14.016 0.000 0.7053 0.5702 1 518 527 -152.011 0.000 0.8245 0.6977 1 527 544 0.000 0.000 0.9493 0.8065 1 542 568 15.995 0.000 0.7612 0.5603 1 559 612 -14.016 0.000 0.9305 0.7403 1 559 616 -14.015 0.000 0.9306 0.7937 1 560 627 1.980 0.000 0.7923 0.7258 1 560 708 1.980 0.000 0.7471 0.7469 1 568 619 -14.015 0.000 0.9126 0.7198 1 592 612 30.010 0.000 0.8227 0.7919 1 592 616 30.011 0.000 0.7700 0.6096 1 604 715 1.979 0.000 0.9083 0.8189 1 612 616 0.000 0.000 0.9218 0.6667 1 690 715 30.010 0.000 0.7688 0.6446 1 704 720 -14.016 0.000 0.9930 0.9078 1 707 744 -14.015 0.000 0.9069 0.8817 1 840 856 12.000 0.000 0.9634 0.8615 1 845 891 23.999 0.000 0.9910 0.9225 1 862 887 12.000 0.000 0.9777 0.8715 1 1259 1292 -28.031 0.000 0.8647 0.5869 1 1402 1519 -2.017 0.000 0.9538 0.7670 1 1416 1521 -14.016 0.000 0.8987 0.6303 1 nf_output/metadata/0000755000000000000000000000000014741752207013370 5ustar rootrootnf_output/metadata/merged_metadata.tsv0000644000000000000000000000000114741752207017220 0ustar rootroot nf_output/MMV_NEGATIVE.mgf.tsv0000644000000000000000000000000114741752207015026 0ustar rootroot nf_output/GNPS-SCIEX-LIBRARY.mgf.tsv0000644000000000000000000000000114741752207015627 0ustar rootroot nf_output/ECRFS_DB.mgf.tsv0000644000000000000000000000000114741752207014314 0ustar rootroot nf_output/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf.tsv0000644000000000000000000000000114741752207020300 0ustar rootroot nf_output/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf.tsv0000644000000000000000000000000114741752207017500 0ustar rootroot nf_output/MMV_POSITIVE.mgf.tsv0000644000000000000000000000000114741752207015066 0ustar rootroot nf_output/filesummary/0000755000000000000000000000000014741752210014137 5ustar rootrootnf_output/filesummary/summaryresult.tsv0000644000000000000000000000000114741752210017620 0ustar rootroot nf_output/DRUGS-OF-ABUSE-LIBRARY.mgf.tsv0000644000000000000000000000000114741752207016232 0ustar rootroot nf_output/MONA.mgf.tsv0000644000000000000000000000000114741752220013632 0ustar rootroot nf_output/GNPS-NUTRI-METAB-FEM-NEG.mgf.tsv0000644000000000000000000000000114741752207016415 0ustar rootroot nf_output/GNPS-SELLECKCHEM-FDA-PART1.mgf.tsv0000644000000000000000000000000114741752207016606 0ustar rootroot nf_output/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf.tsv0000644000000000000000000000000114741752207017632 0ustar rootroot nf_output/GNPS-NIST14-MATCHES.mgf.tsv0000644000000000000000000000000114741752207015656 0ustar rootroot nf_output/LEAFBOT.mgf.tsv0000644000000000000000000000000114741752207014161 0ustar rootroot nf_output/PNNL-LIPIDS-NEGATIVE.mgf.tsv0000644000000000000000000000000114741752210016030 0ustar rootroot nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf.tsv0000644000000000000000000000000114741752207022120 0ustar rootroot nf_output/GNPS-D2-AMINO-LIPID-LIBRARY.mgf.tsv0000644000000000000000000000000114741752207016721 0ustar rootroot nf_output/SUMNER.mgf.tsv0000644000000000000000000000000114741752207014116 0ustar rootroot nf_output/CASMI.mgf.tsv0000644000000000000000000000000114741752207013741 0ustar rootroot nf_output/BILELIB19.mgf.tsv0000644000000000000000000000000114741752210014313 0ustar rootroot nf_output/MSNLIB-NEGATIVE.mgf.tsv0000644000000000000000000000000114741752211015264 0ustar rootroot nf_output/NEO-MSMS.mgf.tsv0000644000000000000000000000000114741752207014303 0ustar rootroot nf_output/networking/0000755000000000000000000000000014741752604014000 5ustar rootrootnf_output/networking/network.graphml0000644000000000000000000005337714741752604017064 0ustar rootroot 317.0664 6.42 6.42 0 12 3-O-methylquercetin O=C1C2=C(O)C=C(O)C=C2OC(C3=CC(O)=C(O)C=C3)=C1OC InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 303.0871 6.42 6.42 0 5 301.1076 9.83 9.83 0 7 469.1132 3.96 3.96 0 1 623.5351 17.14 17.14 0 13 466.293 12.78 12.78 0 9 615.1135 9.95 9.95 0 6 287.0555 5.11 5.11 0 11 Fisetin_120054 O=C1C(O)=C(C2=CC=C(O)C(O)=C2)OC3=CC(O)=CC=C13 InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H 628.3453 12.44 12.44 0 4 712.5339 18.9 18.9 0 14 315.0867 10.01 10.01 0 12 317.1024 8.14 8.14 0 5 453.1188 5.59 5.59 0 1 520.3399 12.5 12.5 0 8 PC(18:2/0:0); [M+H]+ C26H51N1O7P1 nan nan 331.0819 7.56 7.56 0 3 Spectral Match to 3,4'-Dimethoxy-5,7,3'-trihydroxyflavone from NIST14 nan nan 651.5664 17.75 17.75 0 13 714.5512 19.62 19.62 0 14 ReSpect:PS112704 glucocerebrosides|Glucosyl (E,E)N(2-hydroxyhexadecanoyl)sphing-4,8-dienine no data nan 454.2934 13.05 13.05 0 9 Massbank:RP026102 1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine|1-palmitoyl-sn-glycero-3-phosphoethanolamine|2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN 1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 315.0866 8.54 8.54 0 12 3-methylquercetin COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 469.1132 4.15 4.15 0 1 347.1131 7.3 7.3 0 5 329.1025 10.32 10.32 0 3 5-hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(OC)C=C3)=C1OC InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)17-18(23-3)16(20)15-13(19)8-12(22-2)9-14(15)24-17/h4-9,19H,1-3H3 732.5612 19.08 19.08 0 2 605.1293 6.05 6.05 0 1 496.3406 13.11 13.11 0 8 PC(0:0/16:0); [M+H]+ C24H51N1O7P1 nan nan 301.0709 8.23 8.23 0 11 287.0556 6.89 6.89 0 11 Massbank:PB005706 Kaempferol|3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H 449.0874 5.93 5.93 0 10 303.0502 6.05 6.05 0 11 quercetin O=C1C2=C(O)C=C(O)C=C2OC(C3=CC(O)=C(O)C=C3)=C1O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 605.1294 5.69 5.69 0 1 301.0709 5.23 5.23 0 12 Isokaempferide O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3 423.1078 4.87 4.87 0 10 315.1232 10.57 10.57 0 7 Spectral Match to 4',5,7-Trimethoxyflavanone from NIST14 COC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC)OC InChI=1S/C18H18O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-9,15H,10H2,1-3H3 616.3455 12.72 12.72 0 4 359.1129 9.61 9.61 0 3 Spectral Match to Quercetin-3,7,3',4'-tetramethyl ether from NIST14 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)OC InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3 629.1289 11.17 11.17 0 6 746.5769 19.62 19.62 0 2 317.1026 7.96 7.96 0 5 NCGC00179950-02!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one COC1=CC2=C(C(=O)[C@H](O)[C@H](O2)C3=CC(O)=C(O)C=C3)C(O)=C1 InChI=1S/C16H14O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,15-19,21H,1H3/t15-,16+/m0/s1 -15.996 -15 0.7191 0 560 482 12 Cosine 0.7191 1.98 1 0.7471 0 560 708 12 Cosine 0.7471 1.98 1 0.7923 0 560 627 12 Cosine 0.7923 -14.016 -14 0.9305 0 559 612 5 Cosine 0.9305 -14.015 -14 0.9306 0 559 616 5 Cosine 0.9306 -14.016 -14 0.993 0 704 720 7 Cosine 0.993 0.0 0 0.8172 0 373 392 1 Cosine 0.8172 -136.016 -136 0.8196 0 373 527 1 Cosine 0.8196 -136.016 -136 0.8389 0 373 544 1 Cosine 0.8389 -28.031 -28 0.8647 0 1259 1292 13 Cosine 0.8647 12.0 12 0.9777 0 862 887 9 Cosine 0.9777 -14.015 -14 0.9069 0 707 744 6 Cosine 0.9069 -15.995 -15 0.9074 0 473 542 11 Cosine 0.9074 -14.016 -14 0.7112 0 473 619 11 Cosine 0.7112 12.0 12 0.9634 0 840 856 4 Cosine 0.9634 -2.017 -2 0.9538 0 1402 1519 14 Cosine 0.9538 -14.016 -14 0.7053 0 708 482 12 Cosine 0.7053 0.0 0 0.9218 0 616 612 5 Cosine 0.9218 30.011 30 0.77 0 616 592 5 Cosine 0.77 -152.011 -152 0.8245 0 518 527 1 Cosine 0.8245 23.999 23 0.991 0 845 891 8 Cosine 0.991 1.979 1 0.9083 0 604 715 3 Cosine 0.9083 -14.016 -14 0.8085 0 627 482 12 Cosine 0.8085 -136.016 -136 0.8207 0 392 527 1 Cosine 0.8207 -136.016 -136 0.8695 0 392 544 1 Cosine 0.8695 30.01 30 0.8227 0 592 612 5 Cosine 0.8227 30.01 30 0.7688 0 715 690 3 Cosine 0.7688 -14.016 -14 0.8987 0 1416 1521 2 Cosine 0.8987 0.0 0 0.9493 0 544 527 1 Cosine 0.9493 -14.015 -14 0.9126 0 619 568 11 Cosine 0.9126 15.995 15 0.7612 0 568 542 11 Cosine 0.7612 -25.98 -25 0.9251 0 537 455 10 Cosine 0.9251 nf_output/networking/filtered_pairs.tsv0000644000000000000000000000152314741752220017525 0ustar rootrootCLUSTERID1 CLUSTERID2 ComponentIndex Cosine DeltaMZ 373 392 1 0.8172 0.000 373 527 1 0.8196 -136.016 373 544 1 0.8389 -136.016 392 527 1 0.8207 -136.016 392 544 1 0.8695 -136.016 527 544 1 0.9493 0.000 518 527 1 0.8245 -152.011 1416 1521 2 0.8987 -14.016 690 715 3 0.7688 30.010 604 715 3 0.9083 1.979 840 856 4 0.9634 12.000 559 612 5 0.9305 -14.016 592 612 5 0.8227 30.010 612 616 5 0.9218 0.000 592 616 5 0.77 30.011 559 616 5 0.9306 -14.015 707 744 6 0.9069 -14.015 704 720 7 0.993 -14.016 845 891 8 0.991 23.999 862 887 9 0.9777 12.000 455 537 10 0.9251 -25.980 473 542 11 0.9074 -15.995 473 619 11 0.7112 -14.016 542 568 11 0.7612 15.995 568 619 11 0.9126 -14.015 482 560 12 0.7191 -15.996 482 627 12 0.8085 -14.016 482 708 12 0.7053 -14.016 560 708 12 0.7471 1.980 560 627 12 0.7923 1.980 1259 1292 13 0.8647 -28.031 1402 1519 14 0.9538 -2.017 nf_output/networking/params/0000755000000000000000000000000014741752212015256 5ustar rootrootnf_output/networking/params/0.params0000644000000000000000000000026014741752212016620 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=1521 nf_output/networking/clustersummary_with_groups.tsv0000644000000000000000000000550214741752211022263 0ustar rootrootcluster index parent mass RTMean 52 313.1035 0.6684 115 198.07639 0.9707 136 479.08226 1.2733 138 497.09307 1.2733 141 254.04495 1.3945 148 337.09236 1.4548 151 322.20126 1.5153 201 479.08239 1.847 202 497.09287 1.847 255 497.093 2.1637 263 291.08676 2.3801 276 355.10307 2.4407 281 294.09767 2.5616 294 315.07163 2.7959 322 315.07176 3.0744 324 649.1038 3.0744 359 391.19698 3.8 363 453.11868 3.8604 373 469.11325 3.9647 384 303.01371 4.0858 392 469.11315 4.1463 398 273.07586 4.207 402 219.10186 4.2674 412 333.09703 4.328 435 453.11824 4.6301 437 485.14463 4.6301 455 423.10784 4.872 463 273.07614 4.9928 473 287.05547 5.1139 482 301.07095 5.2349 488 229.08636 5.2955 494 605.129 5.4164 518 453.11877 5.5918 523 271.06057 5.6874 527 605.12935 5.6874 531 495.09251 5.7481 537 449.08743 5.9291 542 303.0502 6.05 544 605.12931 6.05 546 317.10226 6.1105 558 271.09686 6.4214 559 303.08708 6.4214 560 317.0664 6.4214 563 477.14014 6.5164 565 601.09821 6.6373 566 273.07637 6.6978 567 273.11315 6.819 568 287.05564 6.8884 588 495.10829 7.1281 589 303.08694 7.2674 591 301.07146 7.3022 592 347.11313 7.3022 600 285.07649 7.4688 604 331.0819 7.5645 609 271.09716 7.955 610 299.09212 7.955 612 317.10263 7.955 614 287.0919 8.0761 616 317.10236 8.1364 619 301.07095 8.2316 627 315.08657 8.5435 635 331.11807 8.794 652 331.11819 9.1191 690 359.1129 9.6063 699 271.09696 9.771 704 301.10758 9.8313 707 615.11346 9.9524 708 315.08665 10.0128 709 301.10752 10.0735 713 478.33781 10.2638 715 329.10247 10.324 720 315.12323 10.5656 724 315.12311 10.8073 725 480.35363 10.8073 743 318.3008 11.1733 744 629.1289 11.1733 765 426.26217 11.4196 784 304.30056 11.62 799 452.27782 11.8861 814 640.34542 12.113 830 517.33728 12.3233 839 478.29262 12.4443 840 628.34531 12.4443 845 520.33993 12.5046 850 566.42756 12.6255 856 616.34549 12.7213 861 433.23527 12.7816 862 466.29301 12.7816 871 331.28467 12.9316 883 279.15949 13.0525 887 454.29338 13.0525 891 496.34057 13.113 893 522.35568 13.1736 913 519.35307 13.3488 917 480.30886 13.4093 945 417.24026 13.8586 946 435.25091 13.8586 970 458.34786 13.9796 974 502.37444 13.9796 983 353.26905 14.1608 990 494.32441 14.2904 1015 341.26687 14.4805 1021 429.31893 14.5409 1026 524.37082 14.6621 1042 393.24031 14.8271 1060 425.37792 14.9572 1072 355.28452 15.1389 1144 281.24765 15.9487 1159 337.16721 16.0091 1176 357.30029 16.2506 1180 732.56112 16.3714 1239 283.26331 17.0216 1242 293.24774 17.0216 1259 623.53508 17.1425 1272 536.16511 17.3844 1292 651.56635 17.7475 1311 295.26359 17.9291 1320 665.58187 18.0501 1339 391.2845 18.2921 1343 413.26622 18.2921 1357 338.34181 18.4129 1361 675.67521 18.4129 1380 383.367 18.6549 1402 712.53385 18.897 1416 732.56122 19.0782 1421 397.38265 19.1386 1438 419.31562 19.1992 1442 464.37333 19.1992 1460 441.2975 19.2595 1510 780.55371 19.5014 1519 714.55123 19.6226 1520 736.53214 19.6226 1521 746.57685 19.6226 nf_output/networking/merged_pairs.tsv0000644000000000000000000000237514741752216017205 0ustar rootrootCLUSTERID1 CLUSTERID2 DeltaMZ MinRatio Cosine AlignScore2 AlignScore3 373 392 0.000 0.000 0.8172 0.5776 1 373 527 -136.016 0.000 0.8196 0.7667 1 373 544 -136.016 0.000 0.8389 0.6968 1 392 527 -136.016 0.000 0.8207 0.6182 1 392 544 -136.016 0.000 0.8695 0.7748 1 455 537 -25.980 0.000 0.9251 0.6556 1 473 542 -15.995 0.000 0.9074 0.7251 1 473 619 -14.016 0.000 0.7112 0.5432 1 482 560 -15.996 0.000 0.7191 0.5756 1 482 627 -14.016 0.000 0.8085 0.6721 1 482 708 -14.016 0.000 0.7053 0.5702 1 518 527 -152.011 0.000 0.8245 0.6977 1 527 544 0.000 0.000 0.9493 0.8065 1 542 568 15.995 0.000 0.7612 0.5603 1 559 612 -14.016 0.000 0.9305 0.7403 1 559 616 -14.015 0.000 0.9306 0.7937 1 560 627 1.980 0.000 0.7923 0.7258 1 560 708 1.980 0.000 0.7471 0.7469 1 568 619 -14.015 0.000 0.9126 0.7198 1 592 612 30.010 0.000 0.8227 0.7919 1 592 616 30.011 0.000 0.7700 0.6096 1 604 715 1.979 0.000 0.9083 0.8189 1 612 616 0.000 0.000 0.9218 0.6667 1 690 715 30.010 0.000 0.7688 0.6446 1 704 720 -14.016 0.000 0.9930 0.9078 1 707 744 -14.015 0.000 0.9069 0.8817 1 840 856 12.000 0.000 0.9634 0.8615 1 845 891 23.999 0.000 0.9910 0.9225 1 862 887 12.000 0.000 0.9777 0.8715 1 1259 1292 -28.031 0.000 0.8647 0.5869 1 1402 1519 -2.017 0.000 0.9538 0.7670 1 1416 1521 -14.016 0.000 0.8987 0.6303 1 nf_output/networking/network_singletons.graphml0000644000000000000000000011671714741752604021327 0ustar rootroot 317.0664 6.42 6.42 0 12 3-O-methylquercetin O=C1C2=C(O)C=C(O)C=C2OC(C3=CC(O)=C(O)C=C3)=C1OC InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 303.0871 6.42 6.42 0 5 301.1076 9.83 9.83 0 7 469.1132 3.96 3.96 0 1 623.5351 17.14 17.14 0 13 466.293 12.78 12.78 0 9 615.1135 9.95 9.95 0 6 287.0555 5.11 5.11 0 11 Fisetin_120054 O=C1C(O)=C(C2=CC=C(O)C(O)=C2)OC3=CC(O)=CC=C13 InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H 628.3453 12.44 12.44 0 4 712.5339 18.9 18.9 0 14 315.0867 10.01 10.01 0 12 317.1024 8.14 8.14 0 5 453.1188 5.59 5.59 0 1 520.3399 12.5 12.5 0 8 PC(18:2/0:0); [M+H]+ C26H51N1O7P1 nan nan 331.0819 7.56 7.56 0 3 Spectral Match to 3,4'-Dimethoxy-5,7,3'-trihydroxyflavone from NIST14 nan nan 651.5664 17.75 17.75 0 13 714.5512 19.62 19.62 0 14 ReSpect:PS112704 glucocerebrosides|Glucosyl (E,E)N(2-hydroxyhexadecanoyl)sphing-4,8-dienine no data nan 454.2934 13.05 13.05 0 9 Massbank:RP026102 1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine|1-palmitoyl-sn-glycero-3-phosphoethanolamine|2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN 1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 315.0866 8.54 8.54 0 12 3-methylquercetin COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 469.1132 4.15 4.15 0 1 347.1131 7.3 7.3 0 5 329.1025 10.32 10.32 0 3 5-hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(OC)C=C3)=C1OC InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)17-18(23-3)16(20)15-13(19)8-12(22-2)9-14(15)24-17/h4-9,19H,1-3H3 732.5612 19.08 19.08 0 2 605.1293 6.05 6.05 0 1 496.3406 13.11 13.11 0 8 PC(0:0/16:0); [M+H]+ C24H51N1O7P1 nan nan 301.0709 8.23 8.23 0 11 287.0556 6.89 6.89 0 11 Massbank:PB005706 Kaempferol|3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H 449.0874 5.93 5.93 0 10 303.0502 6.05 6.05 0 11 quercetin O=C1C2=C(O)C=C(O)C=C2OC(C3=CC(O)=C(O)C=C3)=C1O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 605.1294 5.69 5.69 0 1 301.0709 5.23 5.23 0 12 Isokaempferide O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3 423.1078 4.87 4.87 0 10 315.1232 10.57 10.57 0 7 Spectral Match to 4',5,7-Trimethoxyflavanone from NIST14 COC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC)OC InChI=1S/C18H18O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-9,15H,10H2,1-3H3 616.3455 12.72 12.72 0 4 359.1129 9.61 9.61 0 3 Spectral Match to Quercetin-3,7,3',4'-tetramethyl ether from NIST14 COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)OC InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3 629.1289 11.17 11.17 0 6 746.5769 19.62 19.62 0 2 317.1026 7.96 7.96 0 5 NCGC00179950-02!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one COC1=CC2=C(C(=O)[C@H](O)[C@H](O2)C3=CC(O)=C(O)C=C3)C(O)=C1 InChI=1S/C16H14O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,15-19,21H,1H3/t15-,16+/m0/s1 303.0137 4.09 4.09 0 -1 Ellagic acid O=C1OC2=C(O)C(O)=CC=3C(=O)OC=4C(O)=C(O)C=C1C4C23 InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H 780.5537 19.5 19.5 0 -1 419.3156 19.2 19.2 0 -1 287.0919 8.08 8.08 0 -1 675.6752 18.41 18.41 0 -1 Spectral Match to 13-Docosenamide, (Z)- from NIST14 CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)N InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- 441.2975 19.26 19.26 0 -1 566.4276 12.63 12.63 0 -1 GameXPeptide D 317.1023 6.11 6.11 0 -1 295.2636 17.93 17.93 0 -1 433.2353 12.78 12.78 0 -1 315.1231 10.81 10.81 0 -1 304.3006 11.62 11.62 0 -1 435.2509 13.86 13.86 0 -1 337.0924 1.45 1.45 0 -1 198.0764 0.97 0.97 0 -1 393.2403 14.83 14.83 0 -1 293.2477 17.02 17.02 0 -1 452.2778 11.89 11.89 0 -1 285.0765 7.47 7.47 0 -1 254.045 1.39 1.39 0 -1 338.3418 18.41 18.41 0 -1 331.2847 12.93 12.93 0 -1 497.0931 1.27 1.27 0 -1 3,4-di-O-galloylquinic acid O=C(O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)27)18(29)34-14-6-21(33,20(31)32)5-13(26)17(14)35-19(30)8-3-11(24)16(28)12(25)4-8/h1-4,13-14,17,22-28,33H,5-6H2,(H,31,32)/t13-,14-,17-,21+/m1/s1 273.0764 6.7 6.7 0 -1 281.2477 15.95 15.95 0 -1 478.2926 12.44 12.44 0 -1 649.1038 3.07 3.07 0 -1 219.1019 4.27 4.27 0 -1 429.3189 14.54 14.54 0 -1 736.5321 19.62 19.62 0 -1 273.0761 4.99 4.99 0 -1 640.3454 12.11 12.11 0 -1 480.3536 10.81 10.81 0 -1 355.1031 2.44 2.44 0 -1 605.129 5.42 5.42 0 -1 271.0606 5.69 5.69 0 -1 279.1595 13.05 13.05 0 -1 494.3244 14.29 14.29 0 -1 337.1672 16.01 16.01 0 -1 732.5611 16.37 16.37 0 -1 417.2403 13.86 13.86 0 -1 458.3479 13.98 13.98 0 -1 291.0868 2.38 2.38 0 -1 497.0929 1.85 1.85 0 -1 536.1651 17.38 17.38 0 -1 3,4-di-O-galloylquinic acid O=C(O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)27)18(29)34-14-6-21(33,20(31)32)5-13(26)17(14)35-19(30)8-3-11(24)16(28)12(25)4-8/h1-4,13-14,17,22-28,33H,5-6H2,(H,31,32)/t13-,14-,17-,21+/m1/s1 517.3373 12.32 12.32 0 -1 353.269 14.16 14.16 0 -1 355.2845 15.14 15.14 0 -1 425.3779 14.96 14.96 0 -1 331.1182 9.12 9.12 0 -1 665.5819 18.05 18.05 0 -1 495.0925 5.75 5.75 0 -1 522.3557 13.17 13.17 0 -1 271.0972 7.96 7.96 0 -1 301.0715 7.3 7.3 0 -1 480.3089 13.41 13.41 0 -1 485.1446 4.63 4.63 0 -1 313.1035 0.67 0.67 0 -1 299.0921 7.96 7.96 0 -1 391.2845 18.29 18.29 0 -1 601.0982 6.64 6.64 0 -1 271.0969 6.42 6.42 0 -1 315.0716 2.8 2.8 0 -1 464.3733 19.2 19.2 0 -1 519.3531 13.35 13.35 0 -1 229.0864 5.3 5.3 0 -1 479.0824 1.85 1.85 0 -1 333.097 4.33 4.33 0 -1 318.3008 11.17 11.17 0 -1 524.3708 14.66 14.66 0 -1 426.2622 11.42 11.42 0 -1 413.2662 18.29 18.29 0 -1 397.3827 19.14 19.14 0 -1 391.197 3.8 3.8 0 -1 495.1083 7.13 7.13 0 -1 294.0977 2.56 2.56 0 -1 478.3378 10.26 10.26 0 -1 357.3003 16.25 16.25 0 -1 315.0718 3.07 3.07 0 -1 502.3744 13.98 13.98 0 -1 331.1181 8.79 8.79 0 -1 273.1132 6.82 6.82 0 -1 341.2669 14.48 14.48 0 -1 479.0823 1.27 1.27 0 -1 453.1182 4.63 4.63 0 -1 301.1075 10.07 10.07 0 -1 322.2013 1.52 1.52 0 -1 283.2633 17.02 17.02 0 -1 453.1187 3.86 3.86 0 -1 477.1401 6.52 6.52 0 -1 Massbank:PR303840 Petunidin 3-galactoside COC1=CC(=CC(O)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1 1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1 383.367 18.65 18.65 0 -1 303.0869 7.27 7.27 0 -1 273.0759 4.21 4.21 0 -1 271.097 9.77 9.77 0 -1 497.093 2.16 2.16 0 -1 -15.996 -15 0.7191 0 560 482 12 Cosine 0.7191 1.98 1 0.7471 0 560 708 12 Cosine 0.7471 1.98 1 0.7923 0 560 627 12 Cosine 0.7923 -14.016 -14 0.9305 0 559 612 5 Cosine 0.9305 -14.015 -14 0.9306 0 559 616 5 Cosine 0.9306 -14.016 -14 0.993 0 704 720 7 Cosine 0.993 0.0 0 0.8172 0 373 392 1 Cosine 0.8172 -136.016 -136 0.8196 0 373 527 1 Cosine 0.8196 -136.016 -136 0.8389 0 373 544 1 Cosine 0.8389 -28.031 -28 0.8647 0 1259 1292 13 Cosine 0.8647 12.0 12 0.9777 0 862 887 9 Cosine 0.9777 -14.015 -14 0.9069 0 707 744 6 Cosine 0.9069 -15.995 -15 0.9074 0 473 542 11 Cosine 0.9074 -14.016 -14 0.7112 0 473 619 11 Cosine 0.7112 12.0 12 0.9634 0 840 856 4 Cosine 0.9634 -2.017 -2 0.9538 0 1402 1519 14 Cosine 0.9538 -14.016 -14 0.7053 0 708 482 12 Cosine 0.7053 0.0 0 0.9218 0 616 612 5 Cosine 0.9218 30.011 30 0.77 0 616 592 5 Cosine 0.77 -152.011 -152 0.8245 0 518 527 1 Cosine 0.8245 23.999 23 0.991 0 845 891 8 Cosine 0.991 1.979 1 0.9083 0 604 715 3 Cosine 0.9083 0.0 0 0.0 0 1519 1520 -1 MS1 annotation [M+Na]+ [M+H]+ dm/z=21.98091 4.0 -14.016 -14 0.8085 0 627 482 12 Cosine 0.8085 -136.016 -136 0.8207 0 392 527 1 Cosine 0.8207 -136.016 -136 0.8695 0 392 544 1 Cosine 0.8695 30.01 30 0.8227 0 592 612 5 Cosine 0.8227 30.01 30 0.7688 0 715 690 3 Cosine 0.7688 -14.016 -14 0.8987 0 1416 1521 2 Cosine 0.8987 0.0 0 0.9493 0 544 527 1 Cosine 0.9493 -14.015 -14 0.9126 0 619 568 11 Cosine 0.9126 15.995 15 0.7612 0 568 542 11 Cosine 0.7612 -25.98 -25 0.9251 0 537 455 10 Cosine 0.9251 nf_output/networking/clustersummary_with_network.tsv0000644000000000000000000001110314741752603022434 0ustar rootrootcluster index parent mass RTMean component #Scan# Compound_Name 52 313.1035 0.6684 -1 115 198.07639 0.9707 -1 136 479.08226 1.2733 -1 138 497.09307 1.2733 -1 138.0 3,4-di-O-galloylquinic acid 141 254.04495 1.3945 -1 148 337.09236 1.4548 -1 151 322.20126 1.5153 -1 201 479.08239 1.847 -1 202 497.09287 1.847 -1 255 497.093 2.1637 -1 263 291.08676 2.3801 -1 276 355.10307 2.4407 -1 281 294.09767 2.5616 -1 294 315.07163 2.7959 -1 322 315.07176 3.0744 -1 324 649.1038 3.0744 -1 359 391.19698 3.8 -1 363 453.11868 3.8604 -1 373 469.11325 3.9647 1 384 303.01371 4.0858 -1 384.0 Ellagic acid 392 469.11315 4.1463 1 398 273.07586 4.207 -1 402 219.10186 4.2674 -1 412 333.09703 4.328 -1 435 453.11824 4.6301 -1 437 485.14463 4.6301 -1 455 423.10784 4.872 10 463 273.07614 4.9928 -1 473 287.05547 5.1139 11 473.0 Fisetin_120054 482 301.07095 5.2349 12 482.0 Isokaempferide 488 229.08636 5.2955 -1 494 605.129 5.4164 -1 518 453.11877 5.5918 1 523 271.06057 5.6874 -1 527 605.12935 5.6874 1 531 495.09251 5.7481 -1 537 449.08743 5.9291 10 542 303.0502 6.05 11 542.0 quercetin 544 605.12931 6.05 1 546 317.10226 6.1105 -1 558 271.09686 6.4214 -1 559 303.08708 6.4214 5 560 317.0664 6.4214 12 560.0 3-O-methylquercetin 563 477.14014 6.5164 -1 563.0 Massbank:PR303840 Petunidin 3-galactoside 565 601.09821 6.6373 -1 566 273.07637 6.6978 -1 567 273.11315 6.819 -1 568 287.05564 6.8884 11 568.0 Massbank:PB005706 Kaempferol|3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one 588 495.10829 7.1281 -1 589 303.08694 7.2674 -1 591 301.07146 7.3022 -1 592 347.11313 7.3022 5 600 285.07649 7.4688 -1 604 331.0819 7.5645 3 604.0 Spectral Match to 3,4'-Dimethoxy-5,7,3'-trihydroxyflavone from NIST14 609 271.09716 7.955 -1 610 299.09212 7.955 -1 612 317.10263 7.955 5 612.0 NCGC00179950-02!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one 614 287.0919 8.0761 -1 616 317.10236 8.1364 5 619 301.07095 8.2316 11 627 315.08657 8.5435 12 627.0 3-methylquercetin 635 331.11807 8.794 -1 652 331.11819 9.1191 -1 690 359.1129 9.6063 3 690.0 Spectral Match to Quercetin-3,7,3',4'-tetramethyl ether from NIST14 699 271.09696 9.771 -1 704 301.10758 9.8313 7 707 615.11346 9.9524 6 708 315.08665 10.0128 12 709 301.10752 10.0735 -1 713 478.33781 10.2638 -1 715 329.10247 10.324 3 715.0 5-hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 720 315.12323 10.5656 7 720.0 Spectral Match to 4',5,7-Trimethoxyflavanone from NIST14 724 315.12311 10.8073 -1 725 480.35363 10.8073 -1 743 318.3008 11.1733 -1 744 629.1289 11.1733 6 765 426.26217 11.4196 -1 784 304.30056 11.62 -1 799 452.27782 11.8861 -1 814 640.34542 12.113 -1 830 517.33728 12.3233 -1 839 478.29262 12.4443 -1 840 628.34531 12.4443 4 845 520.33993 12.5046 8 845.0 PC(18:2/0:0); [M+H]+ C26H51N1O7P1 850 566.42756 12.6255 -1 850.0 GameXPeptide D 856 616.34549 12.7213 4 861 433.23527 12.7816 -1 862 466.29301 12.7816 9 871 331.28467 12.9316 -1 883 279.15949 13.0525 -1 887 454.29338 13.0525 9 887.0 Massbank:RP026102 1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine|1-palmitoyl-sn-glycero-3-phosphoethanolamine|2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate 891 496.34057 13.113 8 891.0 PC(0:0/16:0); [M+H]+ C24H51N1O7P1 893 522.35568 13.1736 -1 913 519.35307 13.3488 -1 917 480.30886 13.4093 -1 945 417.24026 13.8586 -1 946 435.25091 13.8586 -1 970 458.34786 13.9796 -1 974 502.37444 13.9796 -1 983 353.26905 14.1608 -1 990 494.32441 14.2904 -1 1015 341.26687 14.4805 -1 1021 429.31893 14.5409 -1 1026 524.37082 14.6621 -1 1042 393.24031 14.8271 -1 1060 425.37792 14.9572 -1 1072 355.28452 15.1389 -1 1144 281.24765 15.9487 -1 1159 337.16721 16.0091 -1 1176 357.30029 16.2506 -1 1180 732.56112 16.3714 -1 1239 283.26331 17.0216 -1 1242 293.24774 17.0216 -1 1259 623.53508 17.1425 13 1272 536.16511 17.3844 -1 1272.0 3,4-di-O-galloylquinic acid 1292 651.56635 17.7475 13 1311 295.26359 17.9291 -1 1320 665.58187 18.0501 -1 1339 391.2845 18.2921 -1 1343 413.26622 18.2921 -1 1357 338.34181 18.4129 -1 1361 675.67521 18.4129 -1 1361.0 Spectral Match to 13-Docosenamide, (Z)- from NIST14 1380 383.367 18.6549 -1 1402 712.53385 18.897 14 1416 732.56122 19.0782 2 1421 397.38265 19.1386 -1 1438 419.31562 19.1992 -1 1442 464.37333 19.1992 -1 1460 441.2975 19.2595 -1 1510 780.55371 19.5014 -1 1519 714.55123 19.6226 14 1519.0 ReSpect:PS112704 glucocerebrosides|Glucosyl (E,E)N(2-hydroxyhexadecanoyl)sphing-4,8-dienine 1520 736.53214 19.6226 -1 1521 746.57685 19.6226 2 nf_output/GNPS-IOBA-NHC.mgf.tsv0000644000000000000000000000000114741752207014772 0ustar rootroot nf_output/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf.tsv0000644000000000000000000000000114741752207017205 0ustar rootroot nf_output/library/0000755000000000000000000000000014741752602013253 5ustar rootrootnf_output/library/merged_results_with_gnps.tsv0000644000000000000000000003451614741752602021130 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 CCMSLIB00005741327 563 spectra_filtered.mgf MASSBANK.mgf 0.973365 97200.0 0 4128.22 6 1.97791 477.14 1 temp/spectra_filtered.mgf563 1 Massbank:PR303840 Petunidin 3-galactoside ESI qTof Isolated Massbank Massbank M 479.118 0.0 1 N/A N/A COC1=CC(=CC(O)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1 1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1 N/A 3 Positive MASSBANK 479.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A CCQDWIRWKWIUKK-UHFFFAOYSA-O CCQDWIRWKWIUKK Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005741327 CCMSLIB00004692123 138 spectra_filtered.mgf MONA.mgf 0.966627 157500.0 0 0.245568 6 0.00012207 497.093 1 temp/spectra_filtered.mgf138 1 3,4-di-O-galloylquinic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001060 [M+H]+ 497.093 0.0 1 N/A N/A O=C(O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)27)18(29)34-14-6-21(33,20(31)32)5-13(26)17(14)35-19(30)8-3-11(24)16(28)12(25)4-8/h1-4,13-14,17,22-28,33H,5-6H2,(H,31,32)/t13-,14-,17-,21+/m1/s1 N/A 3 positive MONA 497.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O14 SKUCQDOSGKINGP-YQMRLJPGSA-N SKUCQDOSGKINGP Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenolic acids (C6-C1) Gallotannins|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692123 CCMSLIB00003138441 604 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.938343 564400.0 0 8.75673 10 0.00289917 331.082 1 temp/spectra_filtered.mgf604 1 Spectral Match to 3,4'-Dimethoxy-5,7,3'-trihydroxyflavone from NIST14 ESI HCD Isolated Data from Pieter Dorrestein;Ajit Jadhav Data deposited by lfnothias M+H 331.079 0.0 1 33429833 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 331.079 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:CCMSLIB00003138441 CCMSLIB00010076324 845 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.930816 265000.0 0 0.234597 6 0.00012207 520.34 1 temp/spectra_filtered.mgf845 1 PC(18:2/0:0); [M+H]+ C26H51N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 520.34 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 520.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010076324 CCMSLIB00000222220 568 spectra_filtered.mgf MASSBANK.mgf 0.908385 22400.0 0 1.38206 8 0.000396729 287.056 1 temp/spectra_filtered.mgf568 1 Massbank:PB005706 Kaempferol|3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 287.056 0.0 1 N/A N/A C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H N/A 3 Positive MASSBANK 287.056 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H10O6 IYRMWMYZSQPJKC-UHFFFAOYSA-N IYRMWMYZSQPJKC Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222220 CCMSLIB00003139835 720 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.908305 2135400.0 0 3.7769 6 0.00119019 315.123 1 temp/spectra_filtered.mgf720 1 Spectral Match to 4',5,7-Trimethoxyflavanone from NIST14 ESI qTof Isolated Data from Jessica Metcalf Data deposited by mjmeehan M+H 315.122 314.115 1 38302157 N/A COC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC)OC InChI=1S/C18H18O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-9,15H,10H2,1-3H3 N/A 3 Positive GNPS-NIST14-MATCHES 315.122 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H18O5 MQFSCAHSIUPLSB-UHFFFAOYSA-N MQFSCAHSIUPLSB Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139835 CCMSLIB00000424753 715 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.895521 607800.0 0 1.57641 10 0.000518799 329.103 1 temp/spectra_filtered.mgf715 1 5-hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one DI-ESI qTof Isolated Norberto Lopes Lucas Marques M+H 329.102 328.095 1 O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(OC)C=C3)=C1OC InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)17-18(23-3)16(20)15-13(19)8-12(22-2)9-14(15)24-17/h4-9,19H,1-3H3 3 Positive GNPS-LIBRARY 329.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H16O6 WSQWAMGRHJQANC-UHFFFAOYSA-N WSQWAMGRHJQANC Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424753 CCMSLIB00000219857 1519 spectra_filtered.mgf RESPECT.mgf 0.878023 4006100.0 0 683.556 9 0.48877 714.551 1 temp/spectra_filtered.mgf1519 1 ReSpect:PS112704 glucocerebrosides|Glucosyl (E,E)N(2-hydroxyhexadecanoyl)sphing-4,8-dienine ESI Flow-injection QqQ/MS Isolated Putative ReSpect Match ReSpect [M+H] 715.04 0.0 1 497155-61-0 N/A no data N/A N/A 3 Positive RESPECT 715.04 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:CCMSLIB00000219857 CCMSLIB00006370204 384 spectra_filtered.mgf BMDMS-NP.mgf 0.873982 40300.0 0 12.1865 8 0.00369263 303.014 1 temp/spectra_filtered.mgf384 1 Ellagic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.01 302.006 1 N/A N/A O=C1OC2=C(O)C(O)=CC=3C(=O)OC=4C(O)=C(O)C=C1C4C23 InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H N/A 1 Positive BMDMS-NP 303.01 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H6O8 AFSDNFLWKVMVRB-UHFFFAOYSA-N AFSDNFLWKVMVRB Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Phenolic acids (C6-C1) Gallotannins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006370204 CCMSLIB00000078868 560 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.870062 896000.0 0 4.42751 9 0.00140381 317.066 1 temp/spectra_filtered.mgf560 1 3-O-methylquercetin DI-ESI qTof Isolated Norberto Lopes Denise Silva M+H 317.065 316.058 1 1486-70-0 O=C1C2=C(O)C=C(O)C=C2OC(C3=CC(O)=C(O)C=C3)=C1OC InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 3 Positive GNPS-LIBRARY 317.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H12O7 WEPBGSIAWZTEJR-UHFFFAOYSA-N WEPBGSIAWZTEJR Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078868 CCMSLIB00000578413 542 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.856975 91100.0 0 9.26444 9 0.00280762 303.05 1 temp/spectra_filtered.mgf542 1 quercetin LC-ESI qTof Isolated TJ Ling TJ Ling M+H 303.053 302.043 1 O=C1C2=C(O)C=C(O)C=C2OC(C3=CC(O)=C(O)C=C3)=C1O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 3 Positive GNPS-LIBRARY 303.053 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578413 CCMSLIB00001059264 850 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.83753 133300.0 0 2.80163 12 0.00158691 566.428 1 temp/spectra_filtered.mgf850 1 GameXPeptide D LC-ESI qTof Other HW HW M+H 566.426 0.0 0 3 Positive GNPS-LIBRARY 566.426 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:CCMSLIB00001059264 CCMSLIB00003139907 1361 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.830844 263700.0 0 2.70996 11 0.00183105 675.675 1 temp/spectra_filtered.mgf1361 1 Spectral Match to 13-Docosenamide, (Z)- from NIST14 ESI QQQ Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt 2M+H 675.677 337.335 1 112845 N/A CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- N/A 3 Positive GNPS-NIST14-MATCHES 675.677 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H43NO UAUDZVJPLUQNMU-KTKRTIGZSA-N UAUDZVJPLUQNMU Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139907 CCMSLIB00005738632 887 spectra_filtered.mgf MASSBANK.mgf 0.826348 76100.0 0 0.873288 6 0.000396729 454.293 1 temp/spectra_filtered.mgf887 1 Massbank:RP026102 1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine|1-palmitoyl-sn-glycero-3-phosphoethanolamine|2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate ESI qTof Isolated Massbank Massbank M+H 454.293 0.0 1 N/A N/A [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN 1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 N/A 3 Positive MASSBANK 454.293 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H44NO7P YVYMBNSKXOXSKW-HXUWFJFHSA-N YVYMBNSKXOXSKW Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738632 CCMSLIB00003139066 690 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.800328 59700.0 0 0.254941 6 9.15527e-05 359.113 1 temp/spectra_filtered.mgf690 1 Spectral Match to Quercetin-3,7,3',4'-tetramethyl ether from NIST14 ESI qTof Isolated Data from Pieter Dorrestein;Ajit Jadhav Data deposited by lfnothias M+H 359.113 358.105 1 1245154 N/A COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)OC InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3 N/A 3 Positive GNPS-NIST14-MATCHES 359.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H18O7 HHGPYJLEJGNWJA-UHFFFAOYSA-N HHGPYJLEJGNWJA Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139066 CCMSLIB00006404916 482 spectra_filtered.mgf BMDMS-NP.mgf 0.79573 95100.0 0 2.93955 7 0.00088501 301.071 1 temp/spectra_filtered.mgf482 1 Isokaempferide ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 301.07 300.063 1 N/A N/A O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3 N/A 1 Positive BMDMS-NP 301.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H12O6 VJJZJBUCDWKPLC-UHFFFAOYSA-N VJJZJBUCDWKPLC Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006404916 CCMSLIB00000848383 612 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.731165 1321500.0 0 6200.29 6 1.97839 317.103 1 temp/spectra_filtered.mgf612 1 NCGC00179950-02!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 319.081 318.074 1 n/a n/a COC1=CC2=C(C(=O)[C@H](O)[C@H](O2)C3=CC(O)=C(O)C=C3)C(O)=C1 InChI=1S/C16H14O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,15-19,21H,1H3/t15-,16+/m0/s1 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 319.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H14O7 MRPJBTFHICBFNE-JKSUJKDBSA-N MRPJBTFHICBFNE Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Dihydroflavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000848383 CCMSLIB00004718194 627 spectra_filtered.mgf MONA.mgf 0.730354 80500.0 0 6242.87 6 1.9794 315.087 1 temp/spectra_filtered.mgf627 1 3-methylquercetin N/A ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF000639 [M+H]+ 317.066 0.0 1 N/A N/A COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 N/A 3 positive MONA 317.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H12O7 WEPBGSIAWZTEJR-UHFFFAOYSA-N WEPBGSIAWZTEJR Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004718194 CCMSLIB00010100452 891 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.726568 211300.0 0 1.2297 6 0.000610352 496.341 1 temp/spectra_filtered.mgf891 1 PC(0:0/16:0); [M+H]+ C24H51N1O7P1 LC-ESI CID; Velos Commercial Thomas Metz Thomas Metz M+H 496.34 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 496.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010100452 CCMSLIB00004692120 1272 spectra_filtered.mgf MONA.mgf 0.711973 54600.0 0 2087.9 11 1.11713 536.165 1 temp/spectra_filtered.mgf1272 1 3,4-di-O-galloylquinic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001057 [M+K]+ 535.048 0.0 1 N/A N/A O=C(O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)27)18(29)34-14-6-21(33,20(31)32)5-13(26)17(14)35-19(30)8-3-11(24)16(28)12(25)4-8/h1-4,13-14,17,22-28,33H,5-6H2,(H,31,32)/t13-,14-,17-,21+/m1/s1 N/A 3 positive MONA 535.048 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O14 SKUCQDOSGKINGP-YQMRLJPGSA-N SKUCQDOSGKINGP Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenolic acids (C6-C1) Gallotannins|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692120 CCMSLIB00000478050 473 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.709069 21200.0 0 1.701 8 0.000488281 287.056 1 temp/spectra_filtered.mgf473 1 Fisetin_120054 LC-ESI qToF Isolated Cichewicz Luzzatto M+H 287.056 286.048 1 528-48-3 N/A O=C1C(O)=C(C2=CC=C(O)C(O)=C2)OC3=CC(O)=CC=C13 InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H N/A 2 Positive GNPS-LIBRARY 287.056 UPDATE-SINGLE-ANNOTATED-SILVER Silver C15H10O6 XHEFDIBZLJXQHF-UHFFFAOYSA-N XHEFDIBZLJXQHF Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000478050 nf_output/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf.tsv0000644000000000000000000000000114741752207020262 0ustar rootroot nf_output/BIRMINGHAM-UHPLC-MS-POS.mgf.tsv0000644000000000000000000000000114741752207016347 0ustar rootroot nf_output/LDB_POSITIVE.mgf.tsv0000644000000000000000000000000114741752210015022 0ustar rootroot nf_output/XANTHONES-DB.mgf.tsv0000644000000000000000000000000114741752207014737 0ustar rootroot nf_output/ELIXDB-LICHEN-DATABASE.mgf.tsv0000644000000000000000000000000114741752207016156 0ustar rootroot nf_output/GNPS-N-ACYL-LIPIDS-MASSQL.mgf.tsv0000644000000000000000000000000114741752207016555 0ustar rootroot nf_output/GNPS-COLLECTIONS-MISC.mgf.tsv0000644000000000000000000000000114741752207016161 0ustar rootroot nf_output/CMMC-FOOD-BIOMARKERS.mgf.tsv0000644000000000000000000000000114741752207016005 0ustar rootroot nf_output/GNPS-NIH-CLINICALCOLLECTION2.mgf.tsv0000644000000000000000000000000114741752207017102 0ustar rootroot nf_output/DMIM-DRUG-METABOLITE-LIBRARY.mgf.tsv0000644000000000000000000000000114741752210017111 0ustar rootroot nf_output/MIADB.mgf.tsv0000644000000000000000000000000114741752207013721 0ustar rootroot nf_output/GNPS-MSMLS.mgf.tsv0000644000000000000000000000000114741752207014545 0ustar rootroot nf_output/GNPS-SELLECKCHEM-FDA-PART2.mgf.tsv0000644000000000000000000000000114741752207016607 0ustar rootroot nf_output/PSU-MSMLS.mgf.tsv0000644000000000000000000000000114741752207014445 0ustar rootroot nf_output/clustering/0000755000000000000000000000000014741752211013762 5ustar rootrootnf_output/clustering/specs_ms.mgf0000644000000000000000000011541414741752207016304 0ustar rootrootBEGIN IONS FEATURE_ID=52 PEPMASS=313.1035 SCANS=52 RTINSECONDS=40.103 CHARGE=1+ MSLEVEL=2 148.0402 1.3E3 163.0394 1.2E3 165.0412 1.7E3 166.0502 5.7E3 175.0507 1.5E3 176.0354 2.1E3 183.0766 6.5E3 190.0506 1.6E3 193.0610 6.9E3 218.0450 2.5E3 235.0711 1.5E3 313.1037 3.3E3 END IONS BEGIN IONS FEATURE_ID=115 PEPMASS=198.0764 SCANS=115 RTINSECONDS=58.244 CHARGE=1+ MSLEVEL=2 148.0397 1.9E3 162.0555 1.8E3 END IONS BEGIN IONS FEATURE_ID=136 PEPMASS=479.0823 SCANS=136 RTINSECONDS=76.399 CHARGE=1+ MSLEVEL=2 153.0190 6.4E3 304.1916 1.9E3 END IONS BEGIN IONS FEATURE_ID=138 PEPMASS=497.0931 SCANS=138 RTINSECONDS=76.399 CHARGE=1+ MSLEVEL=2 153.0186 1.3E5 154.0224 8.4E3 155.0235 1.2E3 171.0286 2.6E3 309.0609 9.3E3 310.0641 1.6E3 327.0714 4.4E3 END IONS BEGIN IONS FEATURE_ID=141 PEPMASS=254.0450 SCANS=141 RTINSECONDS=83.672 CHARGE=1+ MSLEVEL=2 180.0444 1.3E3 226.0502 2.0E3 254.0455 1.0E4 255.0489 1.8E3 END IONS BEGIN IONS FEATURE_ID=148 PEPMASS=337.0924 SCANS=148 RTINSECONDS=87.285 CHARGE=1+ MSLEVEL=2 152.0627 1.7E3 153.0702 2.2E3 181.0647 1.2E3 209.0603 2.8E3 227.0706 1.6E3 237.0545 1.7E3 END IONS BEGIN IONS FEATURE_ID=151 PEPMASS=322.2013 SCANS=151 RTINSECONDS=90.918 CHARGE=1+ MSLEVEL=2 258.1856 1.2E3 END IONS BEGIN IONS FEATURE_ID=201 PEPMASS=479.0824 SCANS=201 RTINSECONDS=110.822 CHARGE=1+ MSLEVEL=2 153.0188 4.4E3 END IONS BEGIN IONS FEATURE_ID=202 PEPMASS=497.0929 SCANS=202 RTINSECONDS=110.822 CHARGE=1+ MSLEVEL=2 153.0188 2.2E4 154.0224 1.2E3 309.0611 2.8E3 END IONS BEGIN IONS FEATURE_ID=255 PEPMASS=497.0930 SCANS=255 RTINSECONDS=129.819 CHARGE=1+ MSLEVEL=2 153.0188 1.7E4 154.0224 1.9E3 309.0613 1.2E3 END IONS BEGIN IONS FEATURE_ID=263 PEPMASS=291.0868 SCANS=263 RTINSECONDS=142.807 CHARGE=1+ MSLEVEL=2 161.0602 2.0E3 END IONS BEGIN IONS FEATURE_ID=276 PEPMASS=355.1031 SCANS=276 RTINSECONDS=146.44 CHARGE=1+ MSLEVEL=2 145.0292 2.2E3 163.0394 9.9E4 164.0430 1.0E4 END IONS BEGIN IONS FEATURE_ID=281 PEPMASS=294.0977 SCANS=281 RTINSECONDS=153.697 CHARGE=1+ MSLEVEL=2 150.0562 2.4E3 162.0550 1.3E3 212.0716 1.3E3 END IONS BEGIN IONS FEATURE_ID=294 PEPMASS=315.0716 SCANS=294 RTINSECONDS=167.751 CHARGE=1+ MSLEVEL=2 153.0183 2.9E3 END IONS BEGIN IONS FEATURE_ID=322 PEPMASS=315.0718 SCANS=322 RTINSECONDS=184.465 CHARGE=1+ MSLEVEL=2 153.0190 4.2E3 END IONS BEGIN IONS FEATURE_ID=324 PEPMASS=649.1038 SCANS=324 RTINSECONDS=184.465 CHARGE=1+ MSLEVEL=2 153.0187 2.6E4 154.0226 2.0E3 171.0297 1.4E3 309.0610 2.2E3 END IONS BEGIN IONS FEATURE_ID=359 PEPMASS=391.1970 SCANS=359 RTINSECONDS=227.998 CHARGE=1+ MSLEVEL=2 165.1277 2.4E3 193.1218 1.5E3 END IONS BEGIN IONS FEATURE_ID=363 PEPMASS=453.1187 SCANS=363 RTINSECONDS=231.625 CHARGE=1+ MSLEVEL=2 191.0342 1.2E3 END IONS BEGIN IONS FEATURE_ID=373 PEPMASS=469.1132 SCANS=373 RTINSECONDS=237.883 CHARGE=1+ MSLEVEL=2 163.0397 3.3E3 165.0560 2.2E3 191.0346 1.4E4 192.0383 1.8E3 203.0339 3.5E3 213.0552 1.2E3 259.0604 6.6E3 260.0656 1.2E3 301.0712 3.1E3 END IONS BEGIN IONS FEATURE_ID=384 PEPMASS=303.0137 SCANS=384 RTINSECONDS=245.15 CHARGE=1+ MSLEVEL=2 167.0706 3.0E3 173.0246 1.5E3 201.0181 2.3E3 219.0292 1.3E3 229.0142 6.7E3 231.0293 1.3E3 247.0244 5.0E3 257.0087 1.1E4 258.0121 1.6E3 259.0223 1.2E3 275.0197 6.7E3 285.0038 4.8E3 303.0134 7.9E3 304.0182 1.2E3 END IONS BEGIN IONS FEATURE_ID=392 PEPMASS=469.1131 SCANS=392 RTINSECONDS=248.778 CHARGE=1+ MSLEVEL=2 153.0185 1.3E3 163.0393 3.8E3 165.0547 1.8E3 191.0344 1.5E4 192.0374 1.8E3 203.0340 1.5E3 217.0498 1.2E3 224.0560 1.4E3 241.0497 1.2E3 257.0442 1.5E3 259.0605 7.4E3 271.0609 2.4E3 301.0709 6.7E3 302.0746 1.3E3 313.0705 1.7E3 333.0616 1.6E3 END IONS BEGIN IONS FEATURE_ID=398 PEPMASS=273.0759 SCANS=398 RTINSECONDS=252.423 CHARGE=1+ MSLEVEL=2 153.0186 3.4E3 END IONS BEGIN IONS FEATURE_ID=402 PEPMASS=219.1019 SCANS=402 RTINSECONDS=256.043 CHARGE=1+ MSLEVEL=2 157.0658 1.4E3 158.0724 1.7E3 174.0681 2.2E3 END IONS BEGIN IONS FEATURE_ID=412 PEPMASS=333.0970 SCANS=412 RTINSECONDS=259.68 CHARGE=1+ MSLEVEL=2 153.0554 1.9E3 END IONS BEGIN IONS FEATURE_ID=435 PEPMASS=453.1182 SCANS=435 RTINSECONDS=277.804 CHARGE=1+ MSLEVEL=2 163.0394 1.5E3 191.0342 2.8E3 END IONS BEGIN IONS FEATURE_ID=437 PEPMASS=485.1446 SCANS=437 RTINSECONDS=277.804 CHARGE=1+ MSLEVEL=2 153.0551 2.8E3 END IONS BEGIN IONS FEATURE_ID=455 PEPMASS=423.1078 SCANS=455 RTINSECONDS=292.32 CHARGE=1+ MSLEVEL=2 217.0508 2.6E3 243.0651 6.5E3 244.0699 1.3E3 259.0606 8.3E3 271.0605 7.9E4 272.0642 1.4E4 273.0680 1.4E3 301.0717 1.7E3 423.1082 1.9E3 END IONS BEGIN IONS FEATURE_ID=463 PEPMASS=273.0761 SCANS=463 RTINSECONDS=299.566 CHARGE=1+ MSLEVEL=2 153.0193 1.3E3 163.0388 2.3E3 END IONS BEGIN IONS FEATURE_ID=473 PEPMASS=287.0555 SCANS=473 RTINSECONDS=306.834 CHARGE=1+ MSLEVEL=2 149.0255 1.1E3 153.0189 3.5E3 157.0660 1.3E3 163.0389 1.2E3 185.0603 1.3E3 213.0549 7.8E3 214.0581 1.4E3 231.0660 1.4E3 241.0502 2.2E3 287.0555 1.1E4 288.0598 2.1E3 END IONS BEGIN IONS FEATURE_ID=482 PEPMASS=301.0709 SCANS=482 RTINSECONDS=314.095 CHARGE=1+ MSLEVEL=2 155.0507 1.6E3 184.0517 3.2E3 201.0547 2.4E3 211.0396 2.8E3 212.0471 1.5E4 213.0546 1.8E4 214.0585 2.6E3 229.0495 1.9E4 230.0557 4.4E3 239.0349 2.0E3 240.0417 1.4E3 241.0497 5.4E3 257.0445 7.3E3 258.0524 2.1E4 259.0557 3.6E3 269.0448 1.0E4 270.0476 2.0E3 285.0399 1.2E5 286.0470 1.4E5 287.0509 2.2E4 288.0529 3.0E3 301.0711 1.9E4 302.0741 2.6E3 END IONS BEGIN IONS FEATURE_ID=488 PEPMASS=229.0864 SCANS=488 RTINSECONDS=317.731 CHARGE=1+ MSLEVEL=2 152.0618 1.9E3 153.0704 2.2E3 165.0709 4.0E3 END IONS BEGIN IONS FEATURE_ID=494 PEPMASS=605.1290 SCANS=494 RTINSECONDS=324.986 CHARGE=1+ MSLEVEL=2 153.0189 3.6E3 191.0350 4.4E3 259.0600 1.7E3 301.0714 3.8E3 END IONS BEGIN IONS FEATURE_ID=518 PEPMASS=453.1188 SCANS=518 RTINSECONDS=335.51 CHARGE=1+ MSLEVEL=2 163.0396 1.7E3 165.0556 1.9E3 191.0344 1.1E4 221.0459 1.8E3 259.0612 4.2E3 301.0715 2.2E3 343.0818 1.5E3 END IONS BEGIN IONS FEATURE_ID=523 PEPMASS=271.0606 SCANS=523 RTINSECONDS=341.242 CHARGE=1+ MSLEVEL=2 215.0703 2.1E3 225.0548 3.1E3 END IONS BEGIN IONS FEATURE_ID=527 PEPMASS=605.1294 SCANS=527 RTINSECONDS=341.242 CHARGE=1+ MSLEVEL=2 153.0187 4.0E3 163.0396 1.3E3 165.0553 1.9E3 191.0346 1.4E4 192.0379 1.4E3 259.0610 6.0E3 260.0636 1.5E3 301.0716 1.2E4 302.0746 1.8E3 343.0811 1.2E3 END IONS BEGIN IONS FEATURE_ID=531 PEPMASS=495.0925 SCANS=531 RTINSECONDS=344.884 CHARGE=1+ MSLEVEL=2 153.0191 6.0E3 191.0340 9.1E3 203.0340 1.3E3 316.0587 3.1E3 325.0719 2.0E3 331.0818 6.5E3 332.0849 1.4E3 343.0823 2.3E3 END IONS BEGIN IONS FEATURE_ID=537 PEPMASS=449.0874 SCANS=537 RTINSECONDS=355.746 CHARGE=1+ MSLEVEL=2 213.0549 2.0E4 214.0587 2.6E3 223.0400 3.5E3 225.0531 1.3E3 227.0337 1.9E3 241.0498 1.5E4 242.0553 2.8E3 243.0293 1.3E3 251.0355 1.2E3 253.0501 1.7E3 269.0451 4.9E4 270.0505 1.0E4 271.0563 1.9E3 281.0452 2.0E3 285.0398 1.1E4 286.0432 2.3E3 293.0453 2.8E3 297.0399 5.2E5 298.0438 1.0E5 299.0471 1.5E4 300.0490 1.4E3 309.0405 3.6E3 311.0559 1.4E4 312.0590 2.7E3 327.0507 2.8E4 328.0542 5.2E3 339.0508 6.0E3 385.0720 1.2E3 413.0674 1.3E3 449.0874 3.3E4 450.0904 9.3E3 451.0927 1.7E3 END IONS BEGIN IONS FEATURE_ID=542 PEPMASS=303.0502 SCANS=542 RTINSECONDS=363.003 CHARGE=1+ MSLEVEL=2 153.0188 1.3E4 154.0225 1.2E3 155.0500 3.9E3 163.0397 2.2E3 165.0186 6.1E3 173.0604 2.4E3 183.0294 1.9E3 183.0437 1.7E3 201.0552 4.8E3 211.0400 1.6E3 219.0286 1.2E3 219.0664 1.9E3 228.0417 2.1E3 229.0502 3.0E4 230.0537 4.6E3 239.0332 2.0E3 247.0602 4.0E3 257.0447 1.5E4 258.0496 2.1E3 274.0483 3.0E3 285.0394 5.7E3 303.0504 6.1E4 304.0544 9.8E3 305.0549 1.3E3 END IONS BEGIN IONS FEATURE_ID=544 PEPMASS=605.1293 SCANS=544 RTINSECONDS=363.003 CHARGE=1+ MSLEVEL=2 147.0446 1.6E3 153.0189 6.4E3 163.0397 2.8E3 165.0555 7.0E3 191.0344 4.2E4 192.0375 4.1E3 203.0335 1.2E3 259.0607 1.4E4 260.0649 2.2E3 271.0603 1.4E3 301.0710 3.5E4 302.0750 6.3E3 313.0718 1.5E3 325.0729 1.2E3 435.1080 1.2E3 END IONS BEGIN IONS FEATURE_ID=546 PEPMASS=317.1023 SCANS=546 RTINSECONDS=366.629 CHARGE=1+ MSLEVEL=2 163.0403 1.5E3 243.1022 4.2E3 END IONS BEGIN IONS FEATURE_ID=558 PEPMASS=271.0969 SCANS=558 RTINSECONDS=385.284 CHARGE=1+ MSLEVEL=2 151.0398 2.8E4 152.0436 3.7E3 END IONS BEGIN IONS FEATURE_ID=559 PEPMASS=303.0871 SCANS=559 RTINSECONDS=385.284 CHARGE=1+ MSLEVEL=2 155.0858 1.2E3 163.0395 1.2E4 164.0440 1.4E3 167.0347 1.4E4 168.0383 1.2E3 211.0758 2.8E3 213.0558 1.5E3 214.0636 1.7E3 229.0867 2.2E4 230.0900 3.6E3 257.0815 1.7E3 END IONS BEGIN IONS FEATURE_ID=560 PEPMASS=317.0664 SCANS=560 RTINSECONDS=385.284 CHARGE=1+ MSLEVEL=2 147.0453 2.1E3 150.0324 2.4E3 153.0190 2.0E4 154.0419 1.7E3 155.0501 3.1E3 159.0449 2.3E3 161.0598 1.3E3 163.0397 2.0E3 165.0184 4.7E3 166.0262 3.6E3 171.0442 6.3E3 172.0525 4.4E3 173.0597 1.5E3 175.0393 2.3E3 176.0472 3.0E3 177.0196 1.2E3 177.0547 2.7E3 179.0341 1.6E3 183.0443 2.9E3 184.0524 1.4E3 186.0315 2.6E3 187.0393 5.1E3 189.0556 3.0E3 190.0252 1.5E3 190.0620 1.5E3 192.0426 4.1E3 193.0141 1.5E4 194.0182 2.4E3 199.0398 4.2E3 200.0474 4.4E4 201.0535 5.9E3 202.0560 1.3E3 203.0346 1.7E4 204.0421 1.8E4 205.0472 4.5E3 211.0397 3.9E3 214.0257 2.5E3 215.0344 8.9E3 216.0391 2.0E3 217.0501 3.2E4 218.0572 1.3E4 219.0291 2.6E3 219.0605 1.8E3 227.0344 2.0E4 228.0423 1.7E5 229.0495 1.2E5 230.0528 1.6E4 231.0292 9.3E3 231.0560 1.4E3 232.0368 5.0E3 233.0434 2.3E3 239.0344 2.4E3 243.0298 1.2E3 243.0653 2.7E3 244.0376 1.5E3 245.0451 1.1E5 246.0504 2.3E4 247.0245 1.2E3 247.0531 2.1E3 255.0298 1.2E4 256.0370 3.0E4 257.0448 6.7E4 258.0488 1.1E4 259.0250 4.3E3 259.0511 1.6E3 260.0290 1.6E3 271.0608 2.8E3 273.0399 5.0E4 274.0478 1.9E5 275.0512 2.7E4 276.0533 4.0E3 277.0343 3.1E3 283.0241 2.6E3 284.0319 2.4E3 285.0400 6.7E4 286.0430 1.2E4 287.0491 1.3E3 288.0277 1.3E3 299.0562 1.2E3 300.0642 1.5E3 301.0349 6.5E5 301.9945 2.2E3 302.0427 1.3E6 302.1452 1.3E3 302.2229 1.5E3 302.2417 1.7E3 303.0458 1.9E5 304.0481 2.9E4 305.0508 4.3E3 317.0663 2.3E5 318.0699 3.9E4 319.0714 6.0E3 END IONS BEGIN IONS FEATURE_ID=563 PEPMASS=477.1401 SCANS=563 RTINSECONDS=390.987 CHARGE=1+ MSLEVEL=2 243.0663 1.3E3 244.0732 2.2E3 272.0685 1.8E3 300.0630 2.7E3 315.0870 7.6E4 316.0905 1.1E4 317.0932 2.2E3 END IONS BEGIN IONS FEATURE_ID=565 PEPMASS=601.0982 SCANS=565 RTINSECONDS=398.24 CHARGE=1+ MSLEVEL=2 153.0199 1.4E3 285.0399 2.8E3 297.0401 2.1E4 298.0437 3.4E3 309.0400 1.8E4 310.0436 3.8E3 431.0775 5.8E3 432.0802 1.2E3 449.0882 2.0E3 601.0985 1.2E3 END IONS BEGIN IONS FEATURE_ID=566 PEPMASS=273.0764 SCANS=566 RTINSECONDS=401.87 CHARGE=1+ MSLEVEL=2 147.0451 1.6E3 153.0190 1.9E4 154.0226 1.8E3 END IONS BEGIN IONS FEATURE_ID=567 PEPMASS=273.1131 SCANS=567 RTINSECONDS=409.141 CHARGE=1+ MSLEVEL=2 153.0191 2.5E3 271.0612 3.1E3 END IONS BEGIN IONS FEATURE_ID=568 PEPMASS=287.0556 SCANS=568 RTINSECONDS=413.301 CHARGE=1+ MSLEVEL=2 153.0190 6.6E3 165.0186 1.9E3 213.0553 5.1E3 229.0505 1.8E3 231.0659 1.9E3 241.0506 1.8E3 258.0525 2.1E3 259.0588 1.2E3 287.0559 2.4E4 288.0593 5.6E3 END IONS BEGIN IONS FEATURE_ID=588 PEPMASS=495.1083 SCANS=588 RTINSECONDS=427.686 CHARGE=1+ MSLEVEL=2 241.0499 1.3E3 281.0465 1.3E3 305.0824 1.4E3 331.0605 1.2E3 END IONS BEGIN IONS FEATURE_ID=589 PEPMASS=303.0869 SCANS=589 RTINSECONDS=436.043 CHARGE=1+ MSLEVEL=2 163.0388 3.5E3 167.0347 7.5E3 213.0555 2.5E3 229.0498 4.2E3 257.0460 1.8E3 258.0526 4.5E3 285.0405 1.1E4 286.0475 1.6E4 287.0509 3.4E3 301.0713 3.2E3 END IONS BEGIN IONS FEATURE_ID=591 PEPMASS=301.0715 SCANS=591 RTINSECONDS=438.133 CHARGE=1+ MSLEVEL=2 167.0344 1.6E3 213.0546 1.7E3 229.0498 3.0E3 258.0534 3.9E3 285.0400 8.5E3 286.0474 1.5E4 287.0517 2.8E3 301.0703 2.6E3 END IONS BEGIN IONS FEATURE_ID=592 PEPMASS=347.1131 SCANS=592 RTINSECONDS=438.133 CHARGE=1+ MSLEVEL=2 151.0765 7.7E3 163.0398 7.9E3 164.0468 1.9E3 167.0346 9.3E3 181.0504 2.1E3 209.0452 7.5E3 227.0711 1.5E3 229.0867 1.5E3 241.0866 1.7E3 270.0898 2.3E3 273.1123 6.8E3 274.1169 1.3E3 301.1070 1.4E3 END IONS BEGIN IONS FEATURE_ID=600 PEPMASS=285.0765 SCANS=600 RTINSECONDS=448.126 CHARGE=1+ MSLEVEL=2 224.0473 1.2E3 229.0863 2.1E3 239.0704 1.4E3 END IONS BEGIN IONS FEATURE_ID=604 PEPMASS=331.0819 SCANS=604 RTINSECONDS=453.87 CHARGE=1+ MSLEVEL=2 151.0392 1.4E3 153.0188 4.4E3 161.0598 2.1E3 171.0446 2.0E3 189.0550 5.5E3 199.0389 1.8E3 200.0475 1.3E3 203.0341 3.1E3 213.0541 2.0E3 215.0363 1.2E3 216.0412 2.3E3 217.0502 7.6E4 218.0540 1.0E4 227.0343 4.5E3 228.0423 6.1E3 229.0501 7.0E3 230.0567 3.9E3 231.0297 3.5E3 232.0360 1.3E3 241.0499 1.5E3 242.0578 2.2E3 243.0302 1.3E3 243.0659 2.8E3 244.0366 1.4E3 245.0451 1.2E5 246.0485 1.6E4 247.0513 2.8E3 255.0298 2.6E3 256.0375 2.7E3 257.0451 6.4E3 258.0525 3.0E3 259.0601 2.4E3 269.0456 5.0E3 270.0522 4.0E3 271.0604 4.0E3 272.0321 3.0E3 273.0400 1.0E5 274.0436 1.6E4 275.0453 2.2E3 283.0244 1.7E3 284.0318 1.4E3 285.0403 5.6E3 286.0466 4.0E3 287.0558 1.7E4 288.0632 1.3E4 289.0642 1.9E3 297.0397 2.0E3 298.0486 2.0E3 299.0560 6.3E3 300.0273 1.7E4 301.0350 1.6E5 302.0386 2.7E4 303.0407 4.1E3 315.0508 6.5E4 316.0584 2.6E5 317.0616 4.3E4 318.0638 6.3E3 331.0820 6.7E4 332.0853 1.3E4 333.0873 1.9E3 END IONS BEGIN IONS FEATURE_ID=609 PEPMASS=271.0972 SCANS=609 RTINSECONDS=477.303 CHARGE=1+ MSLEVEL=2 147.0447 1.5E3 151.0400 1.1E4 163.0401 2.0E3 211.0762 1.4E3 225.0916 2.8E3 243.1025 2.7E3 END IONS BEGIN IONS FEATURE_ID=610 PEPMASS=299.0921 SCANS=610 RTINSECONDS=477.303 CHARGE=1+ MSLEVEL=2 163.0400 3.1E3 211.0755 1.6E3 243.1019 3.1E3 END IONS BEGIN IONS FEATURE_ID=612 PEPMASS=317.1026 SCANS=612 RTINSECONDS=477.303 CHARGE=1+ MSLEVEL=2 149.0604 8.5E3 151.0393 1.3E3 152.0619 3.2E3 153.0552 1.3E4 153.0691 6.7E3 154.0585 1.6E3 154.0773 3.2E3 155.0866 2.1E3 157.0653 2.8E3 158.0727 3.5E3 159.0816 2.3E3 161.0606 1.7E3 163.0394 2.5E5 164.0432 2.1E4 165.0190 6.2E3 165.0455 2.8E3 165.0703 1.1E4 166.0264 4.6E3 166.0765 2.7E3 167.0344 3.5E5 167.0856 1.8E3 168.0377 3.2E4 169.0399 3.6E3 169.0644 2.2E3 170.0723 1.3E3 171.0808 3.1E3 172.0888 4.6E3 173.0597 1.4E3 173.0954 1.3E3 175.0762 1.3E3 177.0556 3.0E3 179.0347 2.7E3 180.0416 1.9E3 181.0500 3.5E4 182.0530 2.9E3 182.0729 1.4E4 183.0798 7.1E3 184.0529 3.2E3 184.0862 2.0E3 185.0599 6.7E3 187.0762 2.3E3 187.1122 1.4E3 194.0726 1.2E3 195.0808 1.4E3 197.0600 8.6E3 197.0969 7.0E3 198.0654 2.2E3 198.1006 1.3E3 199.0758 1.5E4 200.0833 1.6E4 201.0548 2.2E3 201.0894 3.2E3 207.0289 2.7E3 209.0450 3.2E4 210.0486 4.6E3 210.0679 5.7E3 211.0759 6.4E4 212.0810 1.4E4 213.0555 1.8E4 213.0885 1.6E3 214.0589 3.0E3 215.1071 5.5E3 225.0549 1.3E3 225.0912 7.6E3 226.0976 1.4E3 227.0710 3.5E4 228.0783 4.8E4 229.0819 7.3E3 239.0714 3.0E3 240.0786 7.4E3 241.0501 7.9E3 241.0845 3.7E3 243.1020 3.9E5 244.1056 6.1E4 245.1082 6.0E3 253.0865 6.5E3 254.0917 1.6E3 255.0658 3.0E4 256.0728 1.7E4 257.0751 3.1E3 267.0659 4.5E3 270.0892 1.6E4 271.0969 2.7E4 272.0995 4.2E3 283.0613 3.9E3 284.0682 6.1E3 285.0739 1.4E3 299.0921 2.2E4 300.0950 4.1E3 END IONS BEGIN IONS FEATURE_ID=614 PEPMASS=287.0919 SCANS=614 RTINSECONDS=484.569 CHARGE=1+ MSLEVEL=2 147.0447 2.4E3 167.0346 2.9E4 168.0380 2.0E3 287.0924 1.2E3 END IONS BEGIN IONS FEATURE_ID=616 PEPMASS=317.1024 SCANS=616 RTINSECONDS=488.184 CHARGE=1+ MSLEVEL=2 163.0396 8.9E3 167.0347 1.2E4 209.0451 1.4E3 211.0757 1.7E3 227.0701 1.9E3 228.0787 2.0E3 243.1022 1.1E4 244.1059 2.4E3 END IONS BEGIN IONS FEATURE_ID=619 PEPMASS=301.0710 SCANS=619 RTINSECONDS=493.898 CHARGE=1+ MSLEVEL=2 152.0632 1.6E3 167.0345 1.4E4 168.0381 1.4E3 171.0812 1.3E3 179.0340 5.4E3 199.0761 1.2E3 225.0549 1.2E3 227.0706 8.5E3 228.0731 1.7E3 243.0654 2.5E3 245.0813 2.6E3 255.0656 3.7E3 272.0686 5.6E3 273.0745 3.0E3 299.0558 4.0E3 301.0711 8.7E4 302.0747 1.6E4 303.0769 1.9E3 END IONS BEGIN IONS FEATURE_ID=627 PEPMASS=315.0866 SCANS=627 RTINSECONDS=512.607 CHARGE=1+ MSLEVEL=2 150.0315 1.4E3 151.0392 1.7E3 167.0341 2.2E3 169.0650 1.3E3 188.0473 1.6E3 197.0596 1.3E3 198.0681 1.4E3 215.0352 1.5E3 225.0547 2.5E3 226.0624 6.3E3 227.0709 8.8E3 228.0740 1.8E3 229.0498 6.8E3 243.0658 1.2E4 244.0718 2.2E3 245.0454 2.0E3 253.0500 1.5E3 254.0576 5.4E3 255.0653 6.1E3 257.0447 5.4E3 271.0603 1.3E4 272.0680 2.7E4 273.0719 4.1E3 283.0605 4.7E3 297.0393 1.4E3 299.0557 7.3E4 300.0630 1.5E5 301.0661 2.3E4 302.0685 3.6E3 315.0871 2.6E4 316.0899 5.2E3 END IONS BEGIN IONS FEATURE_ID=635 PEPMASS=331.1181 SCANS=635 RTINSECONDS=527.642 CHARGE=1+ MSLEVEL=2 177.0551 4.4E3 181.0502 6.4E3 END IONS BEGIN IONS FEATURE_ID=652 PEPMASS=331.1182 SCANS=652 RTINSECONDS=547.146 CHARGE=1+ MSLEVEL=2 163.0756 1.2E3 167.0347 7.3E3 191.0713 3.0E3 END IONS BEGIN IONS FEATURE_ID=690 PEPMASS=359.1129 SCANS=690 RTINSECONDS=576.378 CHARGE=1+ MSLEVEL=2 167.0331 1.6E3 227.0699 1.6E3 243.0661 1.4E3 245.0818 1.9E3 255.0664 2.1E3 258.0517 2.0E3 272.0678 1.5E3 273.0758 4.7E3 283.0605 4.1E3 285.0767 2.2E3 297.0393 1.4E3 299.0552 3.2E3 300.0627 1.6E3 301.0712 2.5E4 302.0749 4.6E3 313.0710 1.6E3 315.0862 1.8E3 328.0569 1.4E3 329.0657 1.3E4 330.0699 2.1E3 343.0817 4.1E3 344.0895 2.9E4 345.0929 6.9E3 359.1136 1.2E4 360.1171 2.3E3 END IONS BEGIN IONS FEATURE_ID=699 PEPMASS=271.0970 SCANS=699 RTINSECONDS=586.258 CHARGE=1+ MSLEVEL=2 147.0448 3.8E3 151.0398 3.2E4 152.0429 4.4E3 165.0697 1.2E3 181.0659 1.6E3 210.0679 4.7E3 225.0912 7.9E3 226.0950 1.2E3 256.0738 1.2E3 271.0966 1.4E3 END IONS BEGIN IONS FEATURE_ID=704 PEPMASS=301.1076 SCANS=704 RTINSECONDS=589.88 CHARGE=1+ MSLEVEL=2 149.0245 1.8E3 161.0602 2.4E5 162.0636 2.6E4 163.0655 1.8E3 165.0190 1.0E4 165.0552 4.0E3 165.0705 2.3E3 167.0343 7.0E5 168.0379 5.4E4 169.0399 6.7E3 175.0764 1.4E3 183.0294 1.4E3 185.0453 4.8E3 193.0498 5.8E3 203.0709 4.5E3 227.0710 1.3E3 240.0785 2.6E3 251.0713 1.4E3 256.0738 2.7E3 259.0967 2.3E3 268.0728 1.4E3 283.0964 5.0E3 299.0920 1.7E3 301.1077 3.0E4 302.1112 4.5E3 END IONS BEGIN IONS FEATURE_ID=707 PEPMASS=615.1135 SCANS=707 RTINSECONDS=597.144 CHARGE=1+ MSLEVEL=2 271.0609 2.7E3 272.0661 1.2E3 287.0557 3.5E3 300.0635 1.2E4 301.0341 4.3E3 301.0709 1.3E4 302.0391 1.5E3 302.0739 2.2E3 315.0507 5.0E3 316.0577 8.0E3 317.0658 3.9E3 END IONS BEGIN IONS FEATURE_ID=708 PEPMASS=315.0867 SCANS=708 RTINSECONDS=600.766 CHARGE=1+ MSLEVEL=2 151.0402 1.2E3 153.0556 6.8E3 161.0606 2.1E3 166.0264 2.8E3 167.0344 2.3E4 168.0383 1.8E3 179.0344 7.6E3 180.0381 1.7E3 197.0451 1.4E3 197.0596 1.7E3 198.0671 2.3E3 199.0750 1.3E3 215.0704 1.3E4 216.0774 5.4E3 217.0505 3.1E3 225.0547 2.8E3 226.0630 5.7E3 227.0706 8.3E3 228.0758 1.2E3 229.0498 1.2E3 241.0496 2.1E3 241.0870 1.5E3 243.0658 5.1E4 244.0731 6.7E4 245.0761 9.6E3 254.0578 1.8E3 255.0663 4.2E3 256.0729 2.5E3 257.0449 4.4E3 259.0983 2.9E3 269.0817 1.8E3 271.0611 1.2E4 272.0684 5.0E4 273.0716 7.7E3 274.0728 1.2E3 283.0609 9.7E3 284.0668 2.1E3 286.0842 4.4E3 287.0881 1.2E3 299.0556 2.6E3 300.0634 2.9E4 301.0664 5.2E3 313.0712 3.1E3 314.0775 1.4E3 315.0867 1.9E5 316.0903 3.1E4 317.0928 4.1E3 END IONS BEGIN IONS FEATURE_ID=709 PEPMASS=301.1075 SCANS=709 RTINSECONDS=604.41 CHARGE=1+ MSLEVEL=2 161.0601 4.7E3 167.0342 1.5E4 END IONS BEGIN IONS FEATURE_ID=713 PEPMASS=478.3378 SCANS=713 RTINSECONDS=615.827 CHARGE=1+ MSLEVEL=2 206.1029 7.8E3 340.2859 2.4E3 442.3169 2.2E3 460.3279 2.8E3 END IONS BEGIN IONS FEATURE_ID=715 PEPMASS=329.1025 SCANS=715 RTINSECONDS=619.441 CHARGE=1+ MSLEVEL=2 150.0315 2.2E3 151.0396 3.3E3 165.0195 1.3E3 167.0347 2.9E3 169.0655 2.0E3 178.0263 1.8E3 187.0757 1.4E3 197.0606 3.7E3 200.0467 4.1E3 201.0549 1.4E3 202.0639 2.3E3 211.0756 1.5E3 212.0826 1.9E3 213.0552 3.2E3 214.0633 2.5E3 215.0707 1.6E4 216.0751 2.3E3 225.0550 6.0E3 226.0605 1.6E3 227.0710 8.4E3 229.0497 2.4E3 229.0857 1.2E3 239.0706 2.1E3 240.0784 5.2E3 241.0501 6.9E3 241.0855 5.5E3 242.0570 3.6E3 243.0654 1.6E5 244.0690 2.4E4 245.0715 3.8E3 253.0500 8.0E3 254.0559 1.4E3 255.0660 7.4E3 257.0816 9.0E3 258.0858 2.4E3 259.0605 4.2E3 267.0644 1.7E3 268.0728 7.8E3 269.0449 1.2E3 269.0809 6.4E3 270.0532 1.3E4 271.0606 1.3E5 272.0638 2.1E4 273.0663 2.5E3 281.0450 2.4E3 283.0606 1.2E4 284.0670 2.0E3 285.0763 2.4E4 286.0835 3.9E4 287.0872 6.2E3 296.0675 1.3E3 297.0392 2.5E3 297.0764 3.9E3 298.0476 2.1E4 299.0554 1.5E5 300.0588 2.5E4 301.0619 3.4E3 313.0711 1.6E5 314.0787 4.6E5 315.0822 8.5E4 316.0850 1.4E4 317.0875 1.6E3 329.1025 8.8E4 330.1057 1.7E4 331.1083 2.7E3 END IONS BEGIN IONS FEATURE_ID=720 PEPMASS=315.1232 SCANS=720 RTINSECONDS=633.938 CHARGE=1+ MSLEVEL=2 151.0403 2.1E3 151.0764 3.2E3 153.0553 9.3E3 161.0602 5.0E5 162.0636 5.4E4 163.0397 7.8E3 163.0663 4.1E3 165.0709 2.3E3 175.0764 2.6E3 179.0343 1.6E4 179.0705 7.8E3 180.0392 2.2E3 181.0228 2.0E3 181.0499 1.4E6 181.0675 9.9E3 181.1294 3.7E3 181.1945 1.7E3 182.0535 1.3E5 183.0553 1.3E4 184.0583 1.5E3 197.0447 2.4E3 199.0605 8.9E3 203.0711 6.7E3 207.0655 1.0E4 208.0692 1.4E3 208.0882 3.0E3 211.0759 3.6E3 212.0818 1.3E3 213.0910 1.5E3 223.1126 2.2E3 225.0918 1.2E3 226.0992 2.5E3 239.0715 1.7E3 241.0863 2.9E3 241.1228 1.7E3 250.2529 1.2E3 251.1071 1.2E3 253.0864 1.3E3 254.0947 6.0E3 255.1002 1.3E3 265.0866 1.2E3 267.0655 1.3E3 269.1173 1.4E3 270.0890 5.7E3 273.1131 4.6E3 280.2639 2.9E3 282.0891 3.2E3 297.1132 8.0E3 298.0837 1.4E3 298.1161 1.6E3 298.2754 1.2E3 313.1080 5.2E3 315.0869 1.3E3 315.1232 8.5E4 316.1269 1.5E4 317.1295 2.6E3 END IONS BEGIN IONS FEATURE_ID=724 PEPMASS=315.1231 SCANS=724 RTINSECONDS=648.44 CHARGE=1+ MSLEVEL=2 161.0600 6.6E3 181.0506 1.2E4 182.0537 1.4E3 END IONS BEGIN IONS FEATURE_ID=725 PEPMASS=480.3536 SCANS=725 RTINSECONDS=648.44 CHARGE=1+ MSLEVEL=2 188.0921 1.3E3 206.1025 9.1E3 282.2798 1.6E3 300.2903 1.8E3 324.2902 2.2E3 342.3004 2.2E3 426.3210 1.2E3 444.3315 2.8E3 462.3420 3.3E3 END IONS BEGIN IONS FEATURE_ID=743 PEPMASS=318.3008 SCANS=743 RTINSECONDS=670.396 CHARGE=1+ MSLEVEL=2 252.2689 3.3E3 254.2846 3.0E3 264.2694 4.4E3 265.2713 1.5E3 270.2794 5.1E3 282.2799 8.2E3 283.2835 1.6E3 300.2894 1.9E3 END IONS BEGIN IONS FEATURE_ID=744 PEPMASS=629.1289 SCANS=744 RTINSECONDS=670.396 CHARGE=1+ MSLEVEL=2 273.0409 1.2E3 285.0766 1.1E4 286.0798 1.9E3 287.0556 7.1E3 301.0351 4.0E3 314.0784 1.8E4 315.0500 5.1E3 315.0862 1.5E4 316.0575 5.6E3 316.0892 3.5E3 317.0619 1.6E3 END IONS BEGIN IONS FEATURE_ID=765 PEPMASS=426.2622 SCANS=765 RTINSECONDS=685.176 CHARGE=1+ MSLEVEL=2 285.2428 3.1E3 END IONS BEGIN IONS FEATURE_ID=784 PEPMASS=304.3006 SCANS=784 RTINSECONDS=697.199 CHARGE=1+ MSLEVEL=2 212.2382 4.4E3 304.2986 1.4E3 END IONS BEGIN IONS FEATURE_ID=799 PEPMASS=452.2778 SCANS=799 RTINSECONDS=713.163 CHARGE=1+ MSLEVEL=2 280.2637 1.3E3 311.2582 8.2E3 312.2624 1.4E3 END IONS BEGIN IONS FEATURE_ID=814 PEPMASS=640.3454 SCANS=814 RTINSECONDS=726.781 CHARGE=1+ MSLEVEL=2 188.0918 1.5E3 220.0373 1.9E3 337.2742 6.5E3 338.2785 1.3E3 END IONS BEGIN IONS FEATURE_ID=830 PEPMASS=517.3373 SCANS=830 RTINSECONDS=739.396 CHARGE=1+ MSLEVEL=2 184.0738 1.2E3 245.2275 2.2E3 263.2364 1.9E3 END IONS BEGIN IONS FEATURE_ID=839 PEPMASS=478.2926 SCANS=839 RTINSECONDS=746.659 CHARGE=1+ MSLEVEL=2 306.2799 4.6E3 307.2820 1.3E3 337.2743 8.7E3 338.2770 1.8E3 END IONS BEGIN IONS FEATURE_ID=840 PEPMASS=628.3453 SCANS=840 RTINSECONDS=746.659 CHARGE=1+ MSLEVEL=2 170.0817 1.6E3 188.0921 6.0E3 220.0370 6.9E3 250.0476 1.2E3 276.0634 2.4E3 294.0747 3.4E3 325.2739 4.5E4 326.2780 1.0E4 526.2928 3.1E3 544.3038 4.8E3 545.3076 1.5E3 END IONS BEGIN IONS FEATURE_ID=845 PEPMASS=520.3399 SCANS=845 RTINSECONDS=750.277 CHARGE=1+ MSLEVEL=2 163.0153 1.4E3 184.0736 2.3E5 185.0768 1.3E4 186.0788 2.5E3 258.1107 8.7E3 263.2378 1.2E3 337.2737 6.6E3 338.2765 1.6E3 502.3287 6.2E3 503.3335 1.4E3 520.3398 1.5E4 521.3423 4.0E3 END IONS BEGIN IONS FEATURE_ID=850 PEPMASS=566.4276 SCANS=850 RTINSECONDS=757.531 CHARGE=1+ MSLEVEL=2 199.1811 1.2E4 200.1832 1.3E3 227.1758 5.8E4 228.1787 7.7E3 267.2434 1.0E4 295.2378 8.2E3 296.2422 1.2E3 340.2597 2.5E4 341.2624 4.1E3 408.3227 1.4E3 425.3502 2.2E3 453.3444 2.2E3 END IONS BEGIN IONS FEATURE_ID=856 PEPMASS=616.3455 SCANS=856 RTINSECONDS=763.277 CHARGE=1+ MSLEVEL=2 188.0923 5.0E3 220.0371 6.4E3 276.0634 1.9E3 294.0753 2.3E3 313.2740 3.8E4 314.2772 7.7E3 337.2744 1.5E3 514.2938 2.5E3 532.3026 3.4E3 END IONS BEGIN IONS FEATURE_ID=861 PEPMASS=433.2353 SCANS=861 RTINSECONDS=766.894 CHARGE=1+ MSLEVEL=2 261.2219 1.5E3 END IONS BEGIN IONS FEATURE_ID=862 PEPMASS=466.2930 SCANS=862 RTINSECONDS=766.894 CHARGE=1+ MSLEVEL=2 155.0102 1.6E3 233.2275 1.9E3 251.2372 2.5E3 294.2799 1.0E4 295.2828 2.3E3 325.2742 6.7E4 326.2779 1.2E4 327.2808 2.1E3 END IONS BEGIN IONS FEATURE_ID=871 PEPMASS=331.2847 SCANS=871 RTINSECONDS=775.897 CHARGE=1+ MSLEVEL=2 240.2696 3.1E3 END IONS BEGIN IONS FEATURE_ID=883 PEPMASS=279.1595 SCANS=883 RTINSECONDS=783.149 CHARGE=1+ MSLEVEL=2 149.0240 2.2E4 150.0270 2.6E3 END IONS BEGIN IONS FEATURE_ID=887 PEPMASS=454.2934 SCANS=887 RTINSECONDS=783.149 CHARGE=1+ MSLEVEL=2 155.0117 1.5E3 239.2373 2.3E3 282.2799 1.0E4 283.2839 2.3E3 313.2743 4.9E4 314.2777 1.1E4 END IONS BEGIN IONS FEATURE_ID=891 PEPMASS=496.3406 SCANS=891 RTINSECONDS=786.78 CHARGE=1+ MSLEVEL=2 166.0634 1.3E3 184.0737 1.8E5 185.0773 1.1E4 186.0781 2.4E3 258.1107 6.6E3 313.2743 8.4E3 314.2783 1.6E3 478.3292 6.3E3 496.3409 9.9E3 497.3437 2.4E3 END IONS BEGIN IONS FEATURE_ID=893 PEPMASS=522.3557 SCANS=893 RTINSECONDS=790.414 CHARGE=1+ MSLEVEL=2 184.0737 2.8E4 185.0777 1.7E3 END IONS BEGIN IONS FEATURE_ID=913 PEPMASS=519.3531 SCANS=913 RTINSECONDS=800.927 CHARGE=1+ MSLEVEL=2 247.2427 6.0E3 265.2529 5.9E3 339.2886 3.4E3 END IONS BEGIN IONS FEATURE_ID=917 PEPMASS=480.3089 SCANS=917 RTINSECONDS=804.555 CHARGE=1+ MSLEVEL=2 265.2534 1.8E3 308.2956 5.6E3 309.2982 1.4E3 339.2902 1.9E4 340.2931 4.4E3 END IONS BEGIN IONS FEATURE_ID=945 PEPMASS=417.2403 SCANS=945 RTINSECONDS=831.513 CHARGE=1+ MSLEVEL=2 419.2767 4.8E3 420.2797 1.2E3 END IONS BEGIN IONS FEATURE_ID=946 PEPMASS=435.2509 SCANS=946 RTINSECONDS=831.513 CHARGE=1+ MSLEVEL=2 155.0111 4.2E3 161.1327 1.2E3 245.2266 2.9E3 263.2380 4.2E3 337.2744 4.7E3 338.2758 1.2E3 END IONS BEGIN IONS FEATURE_ID=970 PEPMASS=458.3479 SCANS=970 RTINSECONDS=838.774 CHARGE=1+ MSLEVEL=2 463.3039 1.4E3 END IONS BEGIN IONS FEATURE_ID=974 PEPMASS=502.3744 SCANS=974 RTINSECONDS=838.774 CHARGE=1+ MSLEVEL=2 247.2057 1.6E3 291.2320 1.7E3 507.3293 1.2E3 END IONS BEGIN IONS FEATURE_ID=983 PEPMASS=353.2690 SCANS=983 RTINSECONDS=849.648 CHARGE=1+ MSLEVEL=2 159.1164 1.3E3 243.2109 1.2E3 261.2211 3.3E3 END IONS BEGIN IONS FEATURE_ID=990 PEPMASS=494.3244 SCANS=990 RTINSECONDS=857.423 CHARGE=1+ MSLEVEL=2 322.3108 2.0E3 353.3056 1.0E4 354.3084 1.5E3 END IONS BEGIN IONS FEATURE_ID=1015 PEPMASS=341.2669 SCANS=1015 RTINSECONDS=868.828 CHARGE=1+ MSLEVEL=2 341.2661 4.2E3 END IONS BEGIN IONS FEATURE_ID=1021 PEPMASS=429.3189 SCANS=1021 RTINSECONDS=872.454 CHARGE=1+ MSLEVEL=2 429.3190 2.1E4 430.3228 5.0E3 END IONS BEGIN IONS FEATURE_ID=1026 PEPMASS=524.3708 SCANS=1026 RTINSECONDS=879.724 CHARGE=1+ MSLEVEL=2 184.0735 9.6E3 END IONS BEGIN IONS FEATURE_ID=1042 PEPMASS=393.2403 SCANS=1042 RTINSECONDS=889.625 CHARGE=1+ MSLEVEL=2 155.0114 2.0E3 END IONS BEGIN IONS FEATURE_ID=1060 PEPMASS=425.3779 SCANS=1060 RTINSECONDS=897.435 CHARGE=1+ MSLEVEL=2 217.1954 1.2E3 END IONS BEGIN IONS FEATURE_ID=1072 PEPMASS=355.2845 SCANS=1072 RTINSECONDS=908.331 CHARGE=1+ MSLEVEL=2 161.1331 3.2E3 163.1487 1.7E3 175.1491 2.0E3 245.2269 3.4E3 263.2369 3.9E3 END IONS BEGIN IONS FEATURE_ID=1144 PEPMASS=281.2477 SCANS=1144 RTINSECONDS=956.92 CHARGE=1+ MSLEVEL=2 161.1330 3.7E3 175.1487 2.0E3 245.2269 2.5E3 END IONS BEGIN IONS FEATURE_ID=1159 PEPMASS=337.1672 SCANS=1159 RTINSECONDS=960.548 CHARGE=1+ MSLEVEL=2 174.9906 2.0E3 189.0060 2.7E3 191.0019 1.5E3 END IONS BEGIN IONS FEATURE_ID=1176 PEPMASS=357.3003 SCANS=1176 RTINSECONDS=975.038 CHARGE=1+ MSLEVEL=2 247.2424 2.2E3 265.2523 1.9E3 END IONS BEGIN IONS FEATURE_ID=1180 PEPMASS=732.5611 SCANS=1180 RTINSECONDS=982.286 CHARGE=1+ MSLEVEL=2 222.0977 1.9E3 262.2530 2.4E3 280.2637 1.5E4 281.2672 4.0E3 298.2741 2.3E4 299.2776 5.2E3 340.2847 1.2E3 570.5101 2.4E3 END IONS BEGIN IONS FEATURE_ID=1239 PEPMASS=283.2633 SCANS=1239 RTINSECONDS=1021.295 CHARGE=1+ MSLEVEL=2 163.1488 1.4E3 284.2947 5.4E3 END IONS BEGIN IONS FEATURE_ID=1242 PEPMASS=293.2477 SCANS=1242 RTINSECONDS=1021.295 CHARGE=1+ MSLEVEL=2 159.1173 1.5E3 173.1319 1.3E3 END IONS BEGIN IONS FEATURE_ID=1259 PEPMASS=623.5351 SCANS=1259 RTINSECONDS=1028.551 CHARGE=1+ MSLEVEL=2 235.2059 1.5E3 323.2707 1.4E3 331.2763 2.9E3 349.2851 1.4E4 350.2701 3.4E3 350.2868 3.0E3 367.2962 1.0E4 368.2990 2.3E3 371.3248 1.3E3 385.3055 1.4E3 622.0286 1.4E3 623.5337 3.0E3 624.5384 1.3E3 END IONS BEGIN IONS FEATURE_ID=1272 PEPMASS=536.1651 SCANS=1272 RTINSECONDS=1043.066 CHARGE=1+ MSLEVEL=2 149.0459 1.7E3 221.0853 1.2E3 223.0635 1.3E3 225.0437 2.0E3 239.0943 1.5E3 262.2532 1.3E3 266.9988 1.3E3 283.0312 3.2E3 299.0619 2.4E4 300.0627 7.3E3 301.0603 3.1E3 344.9781 4.1E3 345.9777 1.3E3 359.0288 2.2E3 415.0354 1.7E3 END IONS BEGIN IONS FEATURE_ID=1292 PEPMASS=651.5663 SCANS=1292 RTINSECONDS=1064.849 CHARGE=1+ MSLEVEL=2 149.1330 1.4E3 157.0974 4.0E3 158.0816 1.7E3 159.0771 7.5E3 161.1330 2.0E3 163.1492 1.4E3 175.1487 1.6E3 219.2125 1.2E3 237.2218 7.9E3 239.2372 3.6E3 245.2270 7.4E3 246.2304 1.6E3 263.2373 4.0E4 264.2405 8.3E3 265.2492 1.4E3 280.2633 2.7E3 305.2953 2.3E3 308.2949 7.5E3 309.2946 2.2E3 331.3108 1.6E4 332.2955 5.7E3 333.2908 1.0E4 334.2970 2.0E3 335.3056 9.2E3 336.3080 2.0E3 351.3007 4.1E4 352.2859 1.2E4 352.3012 9.3E3 353.2868 2.9E3 353.3135 2.3E3 354.2996 2.0E3 359.3061 4.7E4 360.3090 1.2E4 361.3125 1.6E3 369.3111 2.8E4 370.3142 7.1E3 371.3269 2.9E4 372.3306 5.7E3 377.3161 2.0E5 378.3020 7.1E4 379.3048 1.6E4 380.3117 2.6E3 387.3223 4.3E3 395.3270 1.4E5 396.3300 3.8E4 397.3376 7.2E3 398.3439 1.3E3 413.3373 2.5E4 414.3416 5.9E3 633.5562 1.2E4 634.5598 5.3E3 635.5584 1.2E3 651.5659 1.1E5 652.5695 4.3E4 653.5726 1.3E4 654.5757 1.6E3 END IONS BEGIN IONS FEATURE_ID=1311 PEPMASS=295.2636 SCANS=1311 RTINSECONDS=1075.746 CHARGE=1+ MSLEVEL=2 161.1331 4.6E3 163.1487 2.1E3 175.1493 2.3E3 189.1639 1.4E3 219.2108 1.4E3 245.2270 4.3E3 END IONS BEGIN IONS FEATURE_ID=1320 PEPMASS=665.5819 SCANS=1320 RTINSECONDS=1083.007 CHARGE=1+ MSLEVEL=2 237.2217 5.4E3 333.2893 4.2E3 351.3009 1.9E4 352.2862 6.0E3 369.3111 1.2E4 370.3144 3.1E3 387.3215 2.1E3 391.3318 1.4E3 411.3598 1.2E3 665.5805 4.4E3 666.5844 2.2E3 END IONS BEGIN IONS FEATURE_ID=1339 PEPMASS=391.2845 SCANS=1339 RTINSECONDS=1097.527 CHARGE=1+ MSLEVEL=2 149.0238 1.6E5 150.0273 1.5E4 167.0346 1.7E3 393.2984 1.2E3 END IONS BEGIN IONS FEATURE_ID=1343 PEPMASS=413.2662 SCANS=1343 RTINSECONDS=1097.527 CHARGE=1+ MSLEVEL=2 189.0162 1.4E3 301.1417 4.3E3 413.2664 2.0E3 END IONS BEGIN IONS FEATURE_ID=1357 PEPMASS=338.3418 SCANS=1357 RTINSECONDS=1104.774 CHARGE=1+ MSLEVEL=2 149.1330 6.1E3 153.1279 2.4E3 156.1387 2.1E3 163.1486 1.1E4 164.1514 1.3E3 167.1434 3.8E3 170.1544 2.7E3 170.1911 1.2E3 177.1643 6.5E3 181.1587 1.9E3 184.1695 1.5E3 191.1792 3.2E3 195.1736 1.7E3 205.1949 1.9E3 212.2016 1.4E3 219.2107 2.4E3 223.2059 1.9E3 226.2175 1.4E3 233.2263 2.2E3 237.2218 1.5E3 240.2323 1.7E3 240.2687 1.6E3 247.2425 2.1E3 251.2371 1.2E3 254.2846 2.2E3 261.2583 1.6E3 279.2682 1.2E3 280.3002 1.2E3 282.2782 1.4E3 296.3307 7.8E3 303.3046 6.2E3 304.3076 1.7E3 320.3312 2.1E3 321.3151 4.9E3 322.3190 1.3E3 338.3423 6.2E3 339.3451 1.4E3 END IONS BEGIN IONS FEATURE_ID=1361 PEPMASS=675.6752 SCANS=1361 RTINSECONDS=1104.774 CHARGE=1+ MSLEVEL=2 149.1326 2.4E3 153.1278 1.2E3 156.1384 1.8E3 163.1485 4.5E3 167.1426 2.2E3 170.1542 3.3E3 177.1634 3.0E3 181.1590 1.4E3 184.1700 2.3E3 191.1798 2.1E3 198.1854 3.1E3 205.1954 1.8E3 207.2120 1.4E3 212.2011 3.5E3 219.2110 2.9E3 221.2263 1.3E3 223.2061 1.7E3 226.2162 4.2E3 233.2261 3.0E3 237.2214 1.6E3 240.2316 5.0E3 247.2430 2.8E3 251.2369 1.6E3 254.2479 4.1E3 261.2581 1.4E3 265.2518 1.9E3 268.2637 3.8E3 282.2789 3.9E3 296.2936 1.6E3 303.3046 2.6E4 304.3088 6.2E3 321.3151 4.2E4 322.3187 8.4E3 338.3416 1.2E5 339.3449 2.8E4 340.3480 3.6E3 END IONS BEGIN IONS FEATURE_ID=1380 PEPMASS=383.3670 SCANS=1380 RTINSECONDS=1119.296 CHARGE=1+ MSLEVEL=2 161.1320 1.3E3 END IONS BEGIN IONS FEATURE_ID=1402 PEPMASS=712.5338 SCANS=1402 RTINSECONDS=1133.822 CHARGE=1+ MSLEVEL=2 231.2111 1.0E4 232.2138 1.8E3 243.2107 7.8E3 244.2147 2.4E3 248.2378 1.1E4 249.2420 2.1E3 254.2482 1.2E3 260.2374 1.1E5 261.2408 2.1E4 262.2456 2.3E3 272.2584 3.8E3 278.2477 1.2E4 279.2514 2.4E3 502.4609 1.3E3 514.4609 3.8E3 515.4636 1.6E3 532.4714 6.0E3 533.4747 1.8E3 END IONS BEGIN IONS 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315.2729 1.1E4 316.2848 4.2E4 317.2874 8.5E3 324.2902 5.7E3 326.2692 6.4E3 327.2731 1.2E3 328.2851 4.7E3 338.2690 1.2E3 342.2986 2.7E3 344.2797 2.3E4 345.2835 5.0E3 356.2807 7.3E3 357.2827 2.3E3 368.3155 2.2E3 378.3384 1.6E3 441.2969 1.5E3 486.4672 1.4E3 488.4819 1.8E3 498.4679 1.5E3 499.4711 1.2E3 504.4773 6.7E3 505.4822 2.1E3 506.4922 1.8E3 516.4775 3.2E4 517.4810 1.2E4 518.4852 2.6E3 522.4884 1.6E3 534.4877 1.4E5 535.4913 5.5E4 536.4946 1.0E4 537.5001 1.7E3 552.4012 1.7E3 552.4985 6.6E5 552.7549 1.3E3 553.5015 2.5E5 554.5043 5.1E4 555.5072 6.9E3 563.5003 1.2E3 570.5088 2.6E5 571.5116 1.0E5 572.5145 2.0E4 573.5175 3.5E3 714.5521 2.5E3 715.5544 1.2E3 END IONS BEGIN IONS FEATURE_ID=1421 PEPMASS=397.3826 SCANS=1421 RTINSECONDS=1148.315 CHARGE=1+ MSLEVEL=2 147.1163 2.3E3 159.1161 2.0E3 161.1329 7.7E3 163.1486 1.9E3 175.1484 4.0E3 189.1646 1.4E3 215.1788 4.3E3 217.1944 1.3E3 229.1953 2.2E3 243.2107 2.7E3 257.2267 1.3E3 397.3828 2.4E3 END IONS BEGIN IONS FEATURE_ID=1438 PEPMASS=419.3156 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COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1480 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1481 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1482 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1483 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1484 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1485 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1486 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1487 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1488 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1489 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1490 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1491 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1492 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1493 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1494 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1495 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1496 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1497 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1498 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1499 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1500 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1501 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1502 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1503 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1504 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1505 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1506 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1507 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1508 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1509 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1510 PEPMASS=780.5537 CHARGE=1 COLLISION_ENERGY=0.0 184.0734 410000.0 185.077 22000.0 186.0785 4000.0 261.2221 2400.0 335.2588 3600.0 337.2738 3700.0 441.2973 4700.0 442.3011 1200.0 END IONS BEGIN IONS SCANS=1511 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1512 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1513 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1514 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1515 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1516 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1517 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1518 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1519 PEPMASS=714.5512 CHARGE=1 COLLISION_ENERGY=0.0 147.1176 2700.0 149.1334 3900.0 161.1332 6400.0 163.1486 4500.0 175.1485 3800.0 184.0736 3500.0 189.1642 3000.0 191.1798 4300.0 219.2115 13000.0 233.2267 73000.0 234.229 17000.0 237.2219 7800.0 245.2268 88000.0 246.23 20000.0 250.2532 170000.0 262.2532 2300000.0 263.2565 440000.0 264.2613 42000.0 272.2587 110000.0 280.2636 200000.0 310.2739 4300.0 312.2537 10000.0 314.2686 6500.0 336.291 2400.0 338.3059 3100.0 348.2901 2800.0 350.3054 2000.0 368.3159 3200.0 442.3171 6100.0 443.3204 1800.0 470.4728 1500.0 486.4675 2300.0 487.4689 1500.0 488.4817 3500.0 498.4673 3100.0 499.4728 1300.0 504.4774 48000.0 516.4774 240000.0 517.4807 90000.0 518.491 55000.0 534.4876 150000.0 535.491 63000.0 END IONS BEGIN IONS SCANS=1520 PEPMASS=736.5321 CHARGE=1 COLLISION_ENERGY=0.0 184.0746 1500.0 236.1496 5500.0 262.2534 5300.0 264.2693 7700.0 265.2527 2300.0 272.2598 2700.0 282.2795 18000.0 283.2829 3600.0 300.2897 5900.0 314.2719 1200.0 474.3773 3900.0 475.3831 1400.0 536.5032 1700.0 554.5145 9500.0 555.5172 3500.0 572.5253 3400.0 573.5273 1600.0 END IONS BEGIN IONS SCANS=1521 PEPMASS=746.5769 CHARGE=1 COLLISION_ENERGY=0.0 184.0739 3500.0 245.2266 2200.0 262.2536 15000.0 263.2381 3300.0 263.256 4000.0 280.2643 13000.0 286.275 3200.0 298.2751 5400.0 548.5029 1700.0 566.5143 9800.0 567.5184 4000.0 584.5253 3100.0 585.5277 1500.0 END IONS nf_output/clustering/featuretable_reformated.csv0000644000000000000000000011673314741752207021372 0ustar rootrootrow ID,area,row retention time,intensity_measure,mz_range:min,mz_range:max,charge,fragment_scans,alignment_scores:rate,alignment_scores:aligned_features_n,alignment_scores:align_extra_features,alignment_scores:weighted_distance_score,alignment_scores:mz_diff_ppm,alignment_scores:mz_diff,alignment_scores:rt_absolute_error,alignment_scores:ion_mobility_absolute_error,rt_range:min,rt_range:max,row m/z,intensity_range:min,intensity_range:max,height,correlation group ID,annotation network number,best ion,identified by n=,neutral M mass,partners,ion_identities:iin_relationship,ion_identities:consensus_formulas,ion_identities:simple_formulas,spectral_db_matches:spectral_db_matches,spectral_db_matches:compound_name,spectral_db_matches:similarity_score,spectral_db_matches:n_matching_signals,spectral_db_matches:explained_intensity_percent,spectral_db_matches:ion_adduct,spectral_db_matches:mol_formula,spectral_db_matches:smiles,spectral_db_matches:inchi,spectral_db_matches:neutral_mass,spectral_db_matches:precursor_mz,spectral_db_matches:mz_diff,spectral_db_matches:mz_diff_ppm,spectral_db_matches:rt_absolute_error,molecular_networking:net_cluster_id,molecular_networking:net_community_id,molecular_networking:edges,molecular_networking:net_cluster_size,molecular_networking:net_community_size,MPaul_TD_G-B7_1_50031.mzML Peak area,datafile:MPaul_TD_G-B7_1_50031.mzML:rt,datafile:MPaul_TD_G-B7_1_50031.mzML:mz_range:min,datafile:MPaul_TD_G-B7_1_50031.mzML:mz_range:max,datafile:MPaul_TD_G-B7_1_50031.mzML:charge,datafile:MPaul_TD_G-B7_1_50031.mzML:fragment_scans,datafile:MPaul_TD_G-B7_1_50031.mzML:fwhm,datafile:MPaul_TD_G-B7_1_50031.mzML:rt_range:min,datafile:MPaul_TD_G-B7_1_50031.mzML:rt_range:max,datafile:MPaul_TD_G-B7_1_50031.mzML:feature_state,datafile:MPaul_TD_G-B7_1_50031.mzML:mz,datafile:MPaul_TD_G-B7_1_50031.mzML:intensity_range:min,datafile:MPaul_TD_G-B7_1_50031.mzML:intensity_range:max,datafile:MPaul_TD_G-B7_1_50031.mzML:asymmetry_factor,datafile:MPaul_TD_G-B7_1_50031.mzML:isotopes,datafile:MPaul_TD_G-B7_1_50031.mzML:tailing_factor,datafile:MPaul_TD_G-B7_1_50031.mzML:height,datafile:MPaul_TD_G-B7_1_50031.mzML:rt_ms2_apex_distance 52,64700.0,0.6684,area,313.10284,313.10581,1,1,1,1,0,1,0,0,0,0,0.4268,0.8499,313.1035,29860.0,350400.0,350400.0,150.0,,,,,,,,,,,,,,,,,,,,,,,40,70,0,1,1,64700.0,0.6684,313.10284,313.10581,1,1,0.2149,0.4268,0.8499,DETECTED,313.1035,29860.0,350400.0,1.0277,8,0.9707,350400.0,0.0521 115,42330.0,0.9707,area,198.07629,198.07649,1,1,1,1,0,1,0,0,0,0,0.8499,1.0918,198.07639,35520.0,281100.0,281100.0,,,,,,,,,,,,,,,,,,,,,,,,16,84,0,1,1,42330.0,0.9707,198.07629,198.07649,1,1,0.343,0.8499,1.0918,DETECTED,198.07639,35520.0,281100.0,1.0018,6,1.0009,281100.0,0.0264 136,14490.0,1.2733,area,479.08151,479.08237,1,2,1,1,0,1,0,0,0,0,1.0918,1.3945,479.08226,7086.0,92440.0,92440.0,115.0,,,,,,,,,,,,,,,,,,,,,,,79,19,0,1,1,14490.0,1.2733,479.08151,479.08237,1,2,0.2198,1.0918,1.3945,DETECTED,479.08226,7086.0,92440.0,0.9536,4,0.8339,92440.0,-0.0084 138,23400.0,1.2733,area,497.0925,497.09399,1,2,1,1,0,1,0,0,0,0,1.0918,1.3945,497.09307,11910.0,149300.0,149300.0,115.0,,,,,,,,,,,,,,,,,,,,,,,12,49,1,2,2,23400.0,1.2733,497.0925,497.09399,1,2,0.218,1.0918,1.3945,DETECTED,497.09307,11910.0,149300.0,0.9508,4,0.8339,149300.0,-0.034 141,4362.0,1.3945,area,254.04446,254.04546,1,1,1,1,0,1,0,0,0,0,1.2733,1.5153,254.04495,4913.0,28720.0,28720.0,,,,,,,,,,,,,,,,,,,,,,,,19,38,0,1,1,4362.0,1.3945,254.04446,254.04546,1,1,0.3439,1.2733,1.5153,DETECTED,254.04495,4913.0,28720.0,0.9963,3,0.9981,28720.0,0.0262 148,3361.0,1.4548,area,337.09207,337.09265,1,1,1,1,0,1,0,0,0,0,1.2733,1.5153,337.09236,8382.0,21560.0,21560.0,,,,,,,,,,,,,,,,,,,,,,,,52,91,0,1,1,3361.0,1.4548,337.09207,337.09265,1,1,,1.2733,1.5153,DETECTED,337.09236,8382.0,21560.0,0.3337,3,0.6669,21560.0,-0.0084 151,2025.0,1.5153,area,322.19943,322.20212,1,1,1,1,0,1,0,0,0,0,1.3945,1.6539,322.20126,922.1,13680.0,13680.0,,,,,,,,,,,,,,,,,,,,,,,,47,34,0,1,1,2025.0,1.5153,322.19943,322.20212,1,1,0.1421,1.3945,1.6539,DETECTED,322.20126,922.1,13680.0,1.0489,3,1.0563,13680.0,0.0264 201,4656.0,1.847,area,479.08084,479.08456,1,3,1,1,0,1,0,0,0,0,1.6539,2.0839,479.08239,1450.0,30350.0,30350.0,151.0,,,,,,,,,,,,,,,,,,,,,,,80,20,0,1,1,4656.0,1.847,479.08084,479.08456,1,3,0.1232,1.6539,2.0839,DETECTED,479.08239,1450.0,30350.0,1.1249,3,1.404,30350.0,-0.0084 202,2519.0,1.847,area,497.09201,497.09436,1,1,1,1,0,1,0,0,0,0,1.7082,2.0479,497.09287,1301.0,15840.0,15840.0,151.0,,,,,,,,,,,,,,,,,,,,,,,85,79,0,1,1,2519.0,1.847,497.09201,497.09436,1,1,0.1263,1.7082,2.0479,DETECTED,497.09287,1301.0,15840.0,1.7812,3,1.2236,15840.0,0.052 255,3031.0,2.1637,area,497.09143,497.09406,1,2,1,1,0,1,0,0,0,0,2.0479,2.3198,497.093,1980.0,23050.0,23050.0,66.0,,,,,,,,,,,,,,,,,,,,,,,86,95,0,1,1,3031.0,2.1637,497.09143,497.09406,1,2,0.125,2.0479,2.3198,DETECTED,497.093,1980.0,23050.0,1.6586,4,0.8106,23050.0,0.0264 263,5221.0,2.3801,area,291.08661,291.08719,1,1,1,1,0,1,0,0,0,0,2.1985,2.4407,291.08676,7354.0,37230.0,37230.0,,,,,,,,,,,,,,,,,,,,,,,,33,46,0,1,1,5221.0,2.3801,291.08661,291.08719,1,1,,2.1985,2.4407,DETECTED,291.08676,7354.0,37230.0,0.4671,6,0.6667,37230.0,-0.0084 276,20720.0,2.4407,area,355.09915,355.10315,1,2,1,1,0,1,0,0,0,0,2.3198,2.5616,355.10307,32690.0,136300.0,136300.0,,,,,,,,,,,,,,,,,,,,,,,,57,57,0,1,1,20720.0,2.4407,355.09915,355.10315,1,2,0.5714,2.3198,2.5616,DETECTED,355.10307,32690.0,136300.0,1.0004,6,1.0002,136300.0,0.0264 281,4151.0,2.5616,area,294.09744,294.09839,1,1,1,1,0,1,0,0,0,0,2.4407,2.6827,294.09767,8237.0,26790.0,26790.0,,,,,,,,,,,,,,,,,,,,,,,,35,18,0,1,1,4151.0,2.5616,294.09744,294.09839,1,1,0.7132,2.4407,2.6827,DETECTED,294.09767,8237.0,26790.0,1.0011,9,1.0006,26790.0,0.0265 294,2333.0,2.7959,area,315.07071,315.07205,1,1,1,1,0,1,0,0,0,0,2.6827,2.8911,315.07163,2044.0,20330.0,20330.0,20.0,,,,,,,,,,,,,,,,,,,,,,,41,55,0,1,1,2333.0,2.7959,315.07071,315.07205,1,1,0.1103,2.6827,2.8911,DETECTED,315.07163,2044.0,20330.0,0.8417,7,0.9208,20330.0,0.0264 322,5489.0,3.0744,area,315.07141,315.07205,1,1,1,1,0,1,0,0,0,0,2.9698,3.1349,315.07176,3510.0,41330.0,41330.0,,,,,,,,,,,,,,,,,,,,,,,,42,30,0,1,1,5489.0,3.0744,315.07141,315.07205,1,1,0.1704,2.9698,3.1349,DETECTED,315.07176,3510.0,41330.0,0.5789,3,0.7894,41330.0,-0.0341 324,2596.0,3.0744,area,649.10309,649.10518,1,1,1,1,0,1,0,0,0,0,2.979,3.1954,649.1038,3972.0,17780.0,17780.0,,,,,,,,,,,,,,,,,,,,,,,,12,49,1,2,2,2596.0,3.0744,649.10309,649.10518,1,1,0.4471,2.979,3.1954,DETECTED,649.1038,3972.0,17780.0,1.2674,4,1.1337,17780.0,0.0521 359,3923.0,3.8,area,391.1962,391.19971,1,1,1,1,0,1,0,0,0,0,3.6189,3.9209,391.19698,1228.0,24480.0,24480.0,,,,,,,,,,,,,,,,,,,,,,,,60,26,0,1,1,3923.0,3.8,391.1962,391.19971,1,1,0.1552,3.6189,3.9209,DETECTED,391.19698,1228.0,24480.0,0.6679,3,0.8339,24480.0,0.0264 363,2265.0,3.8604,area,453.11823,453.11954,1,1,1,1,0,1,0,0,0,0,3.6792,3.9299,453.11868,447.5,16090.0,16090.0,,,,,,,,,,,,,,,,,,,,,,,,75,3,0,1,1,2265.0,3.8604,453.11823,453.11954,1,1,0.2487,3.6792,3.9299,DETECTED,453.11868,447.5,16090.0,0.566,3,0.6918,16090.0,0.0264 373,4395.0,3.9647,area,469.11264,469.11508,1,2,1,1,0,1,0,0,0,0,3.8,4.0252,469.11325,833.9,43720.0,43720.0,,,,,,,,,,,,,,,,,,,,,,,,2,6,4,6,6,4395.0,3.9647,469.11264,469.11508,1,2,0.1019,3.8,4.0252,DETECTED,469.11325,833.9,43720.0,0.6201,9,0.7761,43720.0,-0.0084 384,7284.0,4.0858,area,303.01343,303.0148,1,2,1,1,0,1,0,0,0,0,3.9299,4.1463,303.01371,13480.0,51380.0,51380.0,,,,,,,,,,,,,,,,,,,,,,,,38,16,0,1,1,7284.0,4.0858,303.01343,303.0148,1,2,,3.9299,4.1463,DETECTED,303.01371,13480.0,51380.0,0.3878,5,0.6939,51380.0,-0.0084 392,18580.0,4.1463,area,469.11264,469.1138,1,1,1,1,0,1,0,0,0,0,4.0252,4.4488,469.11315,21190.0,58020.0,58020.0,,,,,,,,,,,,,,,,,,,,,,,,2,6,5,6,6,18580.0,4.1463,469.11264,469.1138,1,1,0.4671,4.0252,4.4488,DETECTED,469.11315,21190.0,58020.0,2.4976,7,1.7488,58020.0,0.087 398,8831.0,4.207,area,273.07504,273.07645,1,1,1,1,0,1,0,0,0,0,3.9299,4.328,273.07586,105.3,39120.0,39120.0,,,,,,,,,,,,,,,,,,,,,,,,24,36,0,1,1,8831.0,4.207,273.07504,273.07645,1,1,2.8334,3.9299,4.328,DETECTED,273.07586,105.3,39120.0,0.4981,3,0.7182,39120.0,0.0519 402,8225.0,4.2674,area,219.10161,219.10223,1,1,1,1,0,1,0,0,0,0,4.0858,4.3884,219.10186,947.7,49390.0,49390.0,28.0,,,,,,,,,,,,,,,,,,,,,,,17,54,0,1,1,8225.0,4.2674,219.10161,219.10223,1,1,0.2228,4.0858,4.3884,DETECTED,219.10186,947.7,49390.0,0.9224,3,0.8334,49390.0,0.0265 412,8271.0,4.328,area,333.09628,333.09763,1,1,1,1,0,1,0,0,0,0,4.207,4.4488,333.09703,15320.0,53930.0,53930.0,,,,,,,,,,,,,,,,,,,,,,,,51,85,0,1,1,8271.0,4.328,333.09628,333.09763,1,1,1.4756,4.207,4.4488,DETECTED,333.09703,15320.0,53930.0,0.9988,3,0.9994,53930.0,0.052 435,7344.0,4.6301,area,453.1174,453.11877,1,2,1,1,0,1,0,0,0,0,4.1463,4.7509,453.11824,1732.0,21230.0,21230.0,,,,,,,,,,,,,,,,,,,,,,,,74,90,0,1,1,7344.0,4.6301,453.1174,453.11877,1,2,0.4616,4.1463,4.7509,DETECTED,453.11824,1732.0,21230.0,0.2498,3,0.6249,21230.0,-0.1292 437,2223.0,4.6301,area,485.1442,485.14499,1,1,1,1,0,1,0,0,0,0,4.5093,4.6904,485.14463,2295.0,16440.0,16440.0,,,,,,,,,,,,,,,,,,,,,,,,81,94,0,1,1,2223.0,4.6301,485.1442,485.14499,1,1,0.375,4.5093,4.6904,DETECTED,485.14463,2295.0,16440.0,0.4995,3,0.7497,16440.0,0.0519 455,8688.0,4.872,area,423.10748,423.1088,1,1,1,1,0,1,0,0,0,0,4.6904,4.9323,423.10784,24460.0,54820.0,54820.0,,,,,,,,,,,,,,,,,,,,,,,,15,7,1,2,2,8688.0,4.872,423.10748,423.1088,1,1,0.1744,4.6904,4.9323,DETECTED,423.10784,24460.0,54820.0,0.3319,3,0.6659,54820.0,-0.0084 463,6490.0,4.9928,area,273.07599,273.07639,1,1,1,1,0,1,0,0,0,0,4.872,5.1139,273.07614,3485.0,41500.0,41500.0,,,,,,,,,,,,,,,,,,,,,,,,25,50,0,1,1,6490.0,4.9928,273.07599,273.07639,1,1,0.2487,4.872,5.1139,DETECTED,273.07614,3485.0,41500.0,1.003,3,1.0015,41500.0,0.0263 473,5909.0,5.1139,area,287.05527,287.05609,1,1,1,1,0,1,0,0,0,0,4.9928,5.2349,287.05547,5510.0,39040.0,39040.0,,,,,,,,,,,,,,,,,,,,,,,,4,12,2,4,2,5909.0,5.1139,287.05527,287.05609,1,1,0.3112,4.9928,5.2349,DETECTED,287.05547,5510.0,39040.0,0.999,2,0.9995,39040.0,0.0265 482,23730.0,5.2349,area,301.07077,301.0715,1,2,1,1,0,1,0,0,0,0,5.0531,5.356,301.07095,47900.0,146800.0,146800.0,,,,,,,,,,Isokaempferide (0.875),Isokaempferide,0.875,12.0,0.9239,[M+H]+,C16H12O6,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,"InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3",300.06339,301.07066,0.00029,0.95,3.4298,1,21,4,8,3,23730.0,5.2349,301.07077,301.0715,1,2,0.1537,5.0531,5.356,DETECTED,301.07095,47900.0,146800.0,0.6661,4,0.833,146800.0,-0.0341 488,9260.0,5.2955,area,229.08609,229.08699,1,1,1,1,0,1,0,0,0,0,5.1744,5.4164,229.08636,14190.0,60610.0,60610.0,,,,,,,,,,,,,,,,,,,,,,,,18,45,0,1,1,9260.0,5.2955,229.08609,229.08699,1,1,0.5841,5.1744,5.4164,DETECTED,229.08636,14190.0,60610.0,0.9985,4,0.9992,60610.0,0.0264 494,2284.0,5.4164,area,605.12817,605.1308,1,1,1,1,0,1,0,0,0,0,5.2955,5.5569,605.129,1761.0,13020.0,13020.0,,,,,,,,,,,,,,,,,,,,,,,,2,6,3,6,6,2284.0,5.4164,605.12817,605.1308,1,1,0.2153,5.2955,5.5569,DETECTED,605.129,1761.0,13020.0,1.1617,5,1.0808,13020.0,0.0519 518,3572.0,5.5918,area,453.11703,453.11945,1,2,1,1,0,1,0,0,0,0,5.4164,5.6874,453.11877,3011.0,26550.0,26550.0,61.0,,,,,,,,,,,,,,,,,,,,,,,2,6,4,6,6,3572.0,5.5918,453.11703,453.11945,1,2,0.1779,5.4164,5.6874,DETECTED,453.11877,3011.0,26550.0,1.5144,3,0.7723,26550.0,-0.0084 523,3719.0,5.6874,area,271.06027,271.06171,1,1,1,1,0,1,0,0,0,0,5.5918,5.8084,271.06057,289.3,28430.0,28430.0,,,,,,,,,,,,,,,,,,,,,,,,20,88,0,1,1,3719.0,5.6874,271.06027,271.06171,1,1,0.2285,5.5918,5.8084,DETECTED,271.06057,289.3,28430.0,1.2671,2,1.1335,28430.0,0.0523 527,6107.0,5.6874,area,605.12885,605.13074,1,3,1,1,0,1,0,0,0,0,5.5569,5.8688,605.12935,3203.0,31420.0,31420.0,21.0,,,,,,,,,,,,,,,,,,,,,,,2,6,5,6,6,6107.0,5.6874,605.12885,605.13074,1,3,0.2294,5.5569,5.8688,DETECTED,605.12935,3203.0,31420.0,1.767,4,1.1952,31420.0,-0.0085 531,3019.0,5.7481,area,495.09216,495.09299,1,1,1,1,0,1,0,0,0,0,5.6523,5.8688,495.09251,5740.0,20080.0,20080.0,,,,,,,,,,,,,,,,,,,,,,,,83,99,0,1,1,3019.0,5.7481,495.09216,495.09299,1,1,0.7922,5.6523,5.8688,DETECTED,495.09251,5740.0,20080.0,1.2606,3,1.1303,20080.0,0.0262 537,58810.0,5.9291,area,449.08704,449.08868,1,2,1,1,0,1,0,0,0,0,5.7481,6.1105,449.08743,43380.0,283700.0,283700.0,,,,,,,,,,,,,,,,,,,,,,,,15,7,1,2,2,58810.0,5.9291,449.08704,449.08868,1,2,0.2411,5.7481,6.1105,DETECTED,449.08743,43380.0,283700.0,1.0019,4,1.001,283700.0,-0.0341 542,22810.0,6.05,area,303.04926,303.05066,1,2,1,1,0,1,0,0,0,0,5.8688,6.1105,303.0502,47200.0,154300.0,154300.0,,,,,,,,,,,,,,,,,,,,,,,,4,12,2,4,2,22810.0,6.05,303.04926,303.05066,1,2,0.1626,5.8688,6.1105,DETECTED,303.0502,47200.0,154300.0,0.3334,4,0.6667,154300.0,-0.034 544,12990.0,6.05,area,605.12903,605.12946,1,2,1,1,0,1,0,0,0,0,5.8688,6.1105,605.12931,8896.0,76110.0,76110.0,,,,,,,,,,,,,,,,,,,,,,,,2,6,5,6,6,12990.0,6.05,605.12903,605.12946,1,2,,5.8688,6.1105,DETECTED,605.12931,8896.0,76110.0,0.3334,4,0.6667,76110.0,-0.0084 546,10620.0,6.1105,area,317.10193,317.10327,1,1,1,1,0,1,0,0,0,0,5.9291,6.2917,317.10226,2023.0,63110.0,63110.0,173.0,,,,,,,,,,,,,,,,,,,,,,,45,73,0,1,1,10620.0,6.1105,317.10193,317.10327,1,1,0.1669,5.9291,6.2917,DETECTED,317.10226,2023.0,63110.0,1.526,3,1.2246,63110.0,0.0263 558,9867.0,6.4214,area,271.09543,271.10156,1,2,1,1,0,1,0,0,0,0,6.2917,6.5164,271.09686,1061.0,73560.0,73560.0,110.0,,,,,,,,,,,,,,,,,,,,,,,21,76,0,1,1,9867.0,6.4214,271.09543,271.10156,1,2,0.1363,6.2917,6.5164,DETECTED,271.09686,1061.0,73560.0,0.7331,3,0.8666,73560.0,-0.0341 559,7453.0,6.4214,area,303.08643,303.08743,1,1,1,1,0,1,0,0,0,0,6.2313,6.5164,303.08708,2920.0,54060.0,54060.0,110.0,,,,,,,,,,,,,,,,,,,,,,,3,44,2,4,3,7453.0,6.4214,303.08643,303.08743,1,1,0.2227,6.2313,6.5164,DETECTED,303.08708,2920.0,54060.0,0.9822,3,0.8616,54060.0,-0.0084 560,149100.0,6.4214,area,317.06628,317.06671,1,2,1,1,0,1,0,0,0,0,6.3264,6.5164,317.0664,294200.0,1120000.0,1120000.0,,,,,,,,,,3-O-Methylquercetin (0.885),3-O-Methylquercetin,0.885,17.0,0.9564,[M+H]+,C16H12O7,COc1c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c2c1=O,"InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3",316.0583,317.06558,0.00082,2.6,5.5183,1,5,5,8,4,149100.0,6.4214,317.06628,317.06671,1,2,1.1124,6.3264,6.5164,DETECTED,317.0664,294200.0,1120000.0,1.0002,6,1.0001,1120000.0,0.0264 563,3644.0,6.5164,area,477.13986,477.14075,1,2,1,1,0,1,0,0,0,0,6.4214,6.6373,477.14014,4727.0,27920.0,27920.0,,,,,,,,,,,,,,,,,,,,,,,,78,27,0,1,1,3644.0,6.5164,477.13986,477.14075,1,2,0.3254,6.4214,6.6373,DETECTED,477.14014,4727.0,27920.0,1.2718,4,1.1359,27920.0,0.0264 565,5995.0,6.6373,area,601.0976,601.09991,1,1,1,1,0,1,0,0,0,0,6.4214,6.7584,601.09821,4413.0,33790.0,33790.0,,,,,,,,,,,,,,,,,,,,,,,,94,63,0,1,1,5995.0,6.6373,601.0976,601.09991,1,1,0.2501,6.4214,6.7584,DETECTED,601.09821,4413.0,33790.0,0.7378,5,0.7803,33790.0,0.0521 566,9844.0,6.6978,area,273.07623,273.07715,1,1,1,1,0,1,0,0,0,0,6.5164,6.819,273.07637,3389.0,65220.0,65220.0,,,,,,,,,,,,,,,,,,,,,,,,26,48,0,1,1,9844.0,6.6978,273.07623,273.07715,1,1,0.2051,6.5164,6.819,DETECTED,273.07637,3389.0,65220.0,1.026,3,0.9942,65220.0,0.0264 567,1631.0,6.819,area,273.11227,273.11472,1,1,1,1,0,1,0,0,0,0,6.6978,7.0287,273.11315,435.9,12750.0,12750.0,,,,,,,,,,,,,,,,,,,,,,,,27,10,0,1,1,1631.0,6.819,273.11227,273.11472,1,1,0.1182,6.6978,7.0287,DETECTED,273.11315,435.9,12750.0,0.8487,3,1.2533,12750.0,0.0262 568,9538.0,6.8884,area,287.05511,287.05634,1,4,1,1,0,1,0,0,0,0,6.7584,7.1628,287.05564,2250.0,84270.0,84270.0,27.0,,,,,,,,,,,,,,,,,,,,,,,4,9,2,4,2,9538.0,6.8884,287.05511,287.05634,1,4,0.107,6.7584,7.1628,DETECTED,287.05564,2250.0,84270.0,1.4758,3,1.2444,84270.0,-0.0084 588,1751.0,7.1281,area,495.10803,495.11017,1,1,1,1,0,1,0,0,0,0,7.0827,7.2323,495.10829,327.6,21060.0,21060.0,64.0,,,,,,,,,,,,,,,,,,,,,,,84,81,0,1,1,1751.0,7.1281,495.10803,495.11017,1,1,0.0888,7.0827,7.2323,DETECTED,495.10829,327.6,21060.0,2.9498,3,1.8552,21060.0,0.0264 589,3673.0,7.2674,area,303.08609,303.08783,1,2,1,1,0,1,0,0,0,0,7.1281,7.423,303.08694,757.8,30210.0,30210.0,,,,,,,,,,,,,,,,,,,,,,,,1,21,2,8,3,3673.0,7.2674,303.08609,303.08783,1,2,0.0959,7.1281,7.423,DETECTED,303.08694,757.8,30210.0,1.4193,3,1.0586,30210.0,-0.0084 591,5696.0,7.3022,area,301.07126,301.07217,1,1,1,1,0,1,0,0,0,0,7.2232,7.4324,301.07146,301.6,47270.0,47270.0,149.0,,,,,,,,,Isokaempferide (0.852),Isokaempferide,0.852,5.0,0.8632,[M+H]+,C16H12O6,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,"InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3",300.06339,301.07066,0.00079,2.63,5.4971,1,21,4,8,3,5696.0,7.3022,301.07126,301.07217,1,1,0.1564,7.2232,7.4324,DETECTED,301.07146,301.6,47270.0,1.703,2,1.3235,47270.0,0.0521 592,7496.0,7.3022,area,347.11292,347.1138,1,2,1,1,0,1,0,0,0,0,7.1628,7.4324,347.11313,971.7,60300.0,60300.0,149.0,,,,,,,,,,,,,,,,,,,,,,,3,78,2,4,1,7496.0,7.3022,347.11292,347.1138,1,2,0.2027,7.1628,7.4324,DETECTED,347.11313,971.7,60300.0,0.4962,3,0.9491,60300.0,0.0264 600,1402.0,7.4688,area,285.07626,285.07706,1,1,1,1,0,1,0,0,0,0,7.423,7.5645,285.07649,822.4,17050.0,17050.0,175.0,,,,,,,,,,,,,,,,,,,,,,,31,4,0,1,1,1402.0,7.4688,285.07626,285.07706,1,1,0.0951,7.423,7.5645,DETECTED,285.07649,822.4,17050.0,2.841,2,1.8178,17050.0,0.0265 604,64070.0,7.5645,area,331.08173,331.08231,1,7,1,1,0,1,0,0,0,0,7.4594,7.7992,331.0819,21330.0,286500.0,286500.0,,,,,,,,,,,,,,,,,,,,,,,,1,5,3,8,4,64070.0,7.5645,331.08173,331.08231,1,7,0.2365,7.4594,7.7992,DETECTED,331.0819,21330.0,286500.0,1.9234,4,1.6168,286500.0,-0.0341 609,11680.0,7.955,area,271.09689,271.10092,1,2,1,1,0,1,0,0,0,0,7.7992,8.0761,271.09716,5288.0,82020.0,82020.0,,,,,,,,,,,,,,,,,,,,,,,,23,51,0,1,1,11680.0,7.955,271.09689,271.10092,1,2,0.2096,7.7992,8.0761,DETECTED,271.09716,5288.0,82020.0,1.2711,3,1.1184,82020.0,0.0266 610,8427.0,7.955,area,299.09204,299.09283,1,2,1,1,0,1,0,0,0,0,7.7992,8.0157,299.09212,21570.0,61890.0,61890.0,,,,,,,,,,,,,,,,,,,,,,,,36,0,0,1,1,8427.0,7.955,299.09204,299.09283,1,2,0.1476,7.7992,8.0157,DETECTED,299.09212,21570.0,61890.0,0.3889,3,0.6944,61890.0,-0.0084 612,179900.0,7.955,area,317.10245,317.10275,1,3,1,1,0,1,0,0,0,0,7.7992,8.0157,317.10263,437900.0,1334000.0,1334000.0,,,,,,,,,,,,,,,,,,,,,,,,3,44,3,4,3,179900.0,7.955,317.10245,317.10275,1,3,0.1467,7.7992,8.0157,DETECTED,317.10263,437900.0,1334000.0,0.3889,4,0.6944,1334000.0,-0.1296 614,7441.0,8.0761,area,287.09113,287.09225,1,2,1,1,0,1,0,0,0,0,7.8944,8.1712,287.0919,181.3,51850.0,51850.0,,,,,,,,,,,,,,,,,,,,,,,,32,59,0,1,1,7441.0,8.0761,287.09113,287.09225,1,2,0.2112,7.8944,8.1712,DETECTED,287.0919,181.3,51850.0,0.7943,4,0.8828,51850.0,-0.0084 616,15150.0,8.1364,area,317.10205,317.10248,1,6,1,1,0,1,0,0,0,0,8.0761,8.4224,317.10236,8727.0,63070.0,63070.0,,,,,,,,,,,,,,,,,,,,,,,,3,44,3,4,3,15150.0,8.1364,317.10205,317.10248,1,6,,8.0761,8.4224,DETECTED,317.10236,8727.0,63070.0,4.7471,2,2.8736,63070.0,-0.0084 619,17690.0,8.2316,area,301.07083,301.07161,1,2,1,1,0,1,0,0,0,0,8.0761,8.2923,301.07095,46870.0,130300.0,130300.0,,,,,,,,,,,,,,,,,,,,,,,,4,9,2,4,2,17690.0,8.2316,301.07083,301.07161,1,2,,8.0761,8.2923,DETECTED,301.07095,46870.0,130300.0,0.3901,3,0.695,130300.0,-0.0341 627,21170.0,8.5435,area,315.08441,315.08701,1,2,1,1,0,1,0,0,0,0,8.3875,8.6039,315.08657,49910.0,144700.0,144700.0,,,,,,,,,,Odoratin (0.715),Odoratin,0.715,13.0,0.7269,[M+H]+,C17H14O6,COc1c(O)cc(-c2coc3cc(O)c(OC)cc3c2=O)cc1,"InChI=1S/C17H14O6/c1-21-14-4-3-9(5-12(14)18)11-8-23-15-7-13(19)16(22-2)6-10(15)17(11)20/h3-8,18-19H,1-2H3",314.07904,315.08631,0.00026,0.82,6.7106,1,5,4,8,4,21170.0,8.5435,315.08441,315.08701,1,2,0.1665,8.3875,8.6039,DETECTED,315.08657,49910.0,144700.0,0.3873,4,0.6936,144700.0,-0.0341 635,3672.0,8.794,area,331.1178,331.11998,1,2,1,1,0,1,0,0,0,0,8.6644,8.8545,331.11807,7231.0,29310.0,29310.0,,,,,,,,,,,,,,,,,,,,,,,,48,67,0,1,1,3672.0,8.794,331.1178,331.11998,1,2,,8.6644,8.8545,DETECTED,331.11807,7231.0,29310.0,0.4662,3,0.7331,29310.0,-0.0341 652,2524.0,9.1191,area,331.11728,331.11998,1,2,1,1,0,1,0,0,0,0,9.0493,9.2336,331.11819,1761.0,25050.0,25050.0,,,,,,,,,,,,,,,,,,,,,,,,49,69,0,1,1,2524.0,9.1191,331.11728,331.11998,1,2,0.101,9.0493,9.2336,DETECTED,331.11819,1761.0,25050.0,1.4647,3,1.3487,25050.0,0.0264 690,8375.0,9.6063,area,359.11258,359.11349,1,3,1,1,0,1,0,0,0,0,9.5186,9.7364,359.1129,972.5,80880.0,80880.0,153.0,,,,,,,,,,,,,,,,,,,,,,,1,39,2,8,1,8375.0,9.6063,359.11258,359.11349,1,3,0.1131,9.5186,9.7364,DETECTED,359.1129,972.5,80880.0,2.9058,3,1.7275,80880.0,-0.0084 699,25980.0,9.771,area,271.09683,271.09753,1,2,1,1,0,1,0,0,0,0,9.641,9.8917,271.09696,23420.0,201300.0,201300.0,,,,,,,,,,,,,,,,,,,,,,,,22,43,0,1,1,25980.0,9.771,271.09683,271.09753,1,2,0.173,9.641,9.8917,DETECTED,271.09696,23420.0,201300.0,1.7151,3,0.9642,201300.0,-0.0084 704,178900.0,9.8313,area,301.10733,301.10767,1,3,1,1,0,1,0,0,0,0,9.7364,9.9524,301.10758,259000.0,1243000.0,1243000.0,,,,,,,,,,,,,,,,,,,,,,,,9,32,1,2,2,178900.0,9.8313,301.10733,301.10767,1,3,0.3058,9.7364,9.9524,DETECTED,301.10758,259000.0,1243000.0,1.2753,5,1.1376,1243000.0,-0.0084 707,3545.0,9.9524,area,615.11237,615.1145,1,1,1,1,0,1,0,0,0,0,9.7364,10.0735,615.11346,5571.0,14820.0,14820.0,,,,,,,,,,,,,,,,,,,,,,,,14,31,1,2,2,3545.0,9.9524,615.11237,615.1145,1,1,1.031,9.7364,10.0735,DETECTED,615.11346,5571.0,14820.0,0.5607,3,0.7803,14820.0,0.052 708,37260.0,10.0128,area,315.08658,315.08847,1,3,1,1,0,1,0,0,0,0,9.8313,10.1338,315.08665,5203.0,247500.0,247500.0,,,,,,,,,,,,,,,,,,,,,,,,43,37,0,1,1,37260.0,10.0128,315.08658,315.08847,1,3,0.2046,9.8313,10.1338,DETECTED,315.08665,5203.0,247500.0,1.0639,5,1.0112,247500.0,-0.0341 709,6947.0,10.0735,area,301.1073,301.10785,1,2,1,1,0,1,0,0,0,0,10.0128,10.2638,301.10752,8136.0,50340.0,50340.0,,,,,,,,,,,,,,,,,,,,,,,,37,102,0,1,1,6947.0,10.0735,301.1073,301.10785,1,2,0.1396,10.0128,10.2638,DETECTED,301.10752,8136.0,50340.0,3.1331,3,2.0666,50340.0,0.0262 713,5839.0,10.2638,area,478.33768,478.33823,1,2,1,1,0,1,0,0,0,0,10.1338,10.3842,478.33781,2962.0,40420.0,40420.0,57.0,,,,,,,,,,,,,,,,,,,,,,,13,35,1,2,2,5839.0,10.2638,478.33768,478.33823,1,2,1.6803,10.1338,10.3842,DETECTED,478.33781,2962.0,40420.0,1.7896,2,1.3462,40420.0,0.0518 715,58260.0,10.324,area,329.10236,329.10257,1,3,1,1,0,1,0,0,0,0,10.1944,10.4447,329.10247,17430.0,420100.0,420100.0,70.0,,,,,,,,,,,,,,,,,,,,,,,1,5,4,8,4,58260.0,10.324,329.10236,329.10257,1,3,0.2272,10.1944,10.4447,DETECTED,329.10247,17430.0,420100.0,1.2385,4,0.9656,420100.0,-0.0341 720,305500.0,10.5656,area,315.12314,315.1234,1,2,1,1,0,1,0,0,0,0,10.4447,10.6865,315.12323,456900.0,2018000.0,2018000.0,,,,,,,,,,,,,,,,,,,,,,,,9,32,1,2,2,305500.0,10.5656,315.12314,315.1234,1,2,0.5747,10.4447,10.6865,DETECTED,315.12323,456900.0,2018000.0,0.9992,5,0.9996,2018000.0,0.0262 724,13630.0,10.8073,area,315.12274,315.12341,1,3,1,1,0,1,0,0,0,0,10.7469,11.1128,315.12311,5498.0,90970.0,90970.0,,,,,,,,,,,,,,,,,,,,,,,,44,52,0,1,1,13630.0,10.8073,315.12274,315.12341,1,3,,10.7469,11.1128,DETECTED,315.12311,5498.0,90970.0,3.9552,3,3.1078,90970.0,0.0867 725,6296.0,10.8073,area,480.35208,480.35605,1,3,1,1,0,1,0,0,0,0,10.626,11.0253,480.35363,1354.0,36010.0,36010.0,,,,,,,,,,,,,,,,,,,,,,,,13,35,1,2,2,6296.0,10.8073,480.35208,480.35605,1,3,0.187,10.626,11.0253,DETECTED,480.35363,1354.0,36010.0,1.3003,3,1.0513,36010.0,-0.0084 743,42640.0,11.1733,area,318.29965,318.30103,1,3,1,1,0,1,0,0,0,0,11.0433,11.2686,318.3008,45910.0,325400.0,325400.0,,,,,,,,,,,,,,,,,,,,,,,,46,92,0,1,1,42640.0,11.1733,318.29965,318.30103,1,3,0.2627,11.0433,11.2686,DETECTED,318.3008,45910.0,325400.0,0.9785,4,0.8666,325400.0,-0.034 744,2798.0,11.1733,area,629.12823,629.13,1,1,1,1,0,1,0,0,0,0,11.0779,11.3033,629.1289,1600.0,20540.0,20540.0,,,,,,,,,,,,,,,,,,,,,,,,14,31,1,2,2,2798.0,11.1733,629.12823,629.13,1,1,0.1436,11.0779,11.3033,DETECTED,629.1289,1600.0,20540.0,1.038,4,1.1816,20540.0,0.0518 765,1849.0,11.4196,area,426.26102,426.26328,1,2,1,1,0,1,0,0,0,0,11.3745,11.62,426.26217,543.6,20350.0,20350.0,104.0,,,,,,,,,,,,,,,,,,,,,,,68,64,0,1,1,1849.0,11.4196,426.26102,426.26328,1,2,0.0934,11.3745,11.62,DETECTED,426.26217,543.6,20350.0,4.3809,3,2.8576,20350.0,0.0264 784,2388.0,11.62,area,304.29987,304.30185,1,2,1,1,0,1,0,0,0,0,11.5158,11.7148,304.30056,2706.0,21160.0,21160.0,34.0,,,,,,,,,,,,,,,,,,,,,,,39,23,0,1,1,2388.0,11.62,304.29987,304.30185,1,2,0.1187,11.5158,11.7148,DETECTED,304.30056,2706.0,21160.0,0.9109,3,0.9554,21160.0,-0.0084 799,4722.0,11.8861,area,452.27664,452.27957,1,2,1,1,0,1,0,0,0,0,11.7968,12.0691,452.27782,411.7,39250.0,39250.0,,,,,,,,,,,,,,,,,,,,,,,,73,8,0,1,1,4722.0,11.8861,452.27664,452.27957,1,2,0.1303,11.7968,12.0691,DETECTED,452.27782,411.7,39250.0,2.7359,4,2.1826,39250.0,-0.0085 814,1843.0,12.113,area,640.34387,640.34625,1,1,1,1,0,1,0,0,0,0,12.0069,12.2085,640.34542,851.4,15340.0,15340.0,122.0,,,,,,,,,,,,,,,,,,,,,,,7,93,2,3,3,1843.0,12.113,640.34387,640.34625,1,1,0.222,12.0069,12.2085,DETECTED,640.34542,851.4,15340.0,1.4856,3,1.1617,15340.0,0.052 830,2171.0,12.3233,area,517.33612,517.33832,1,1,1,1,0,1,0,0,0,0,12.2871,12.4443,517.33728,1286.0,19590.0,19590.0,78.0,,,,,,,,,,,,,,,,,,,,,,,88,82,0,1,1,2171.0,12.3233,517.33612,517.33832,1,1,0.4113,12.2871,12.4443,DETECTED,517.33728,1286.0,19590.0,4.9026,5,2.6593,19590.0,0.052 839,8859.0,12.4443,area,478.29236,478.29318,1,2,1,1,0,1,0,0,0,0,12.3144,12.5651,478.29262,419.7,57930.0,57930.0,,,,,,,,,,,,,,,,,,,,,,,,5,28,3,4,4,8859.0,12.4443,478.29236,478.29318,1,2,0.1626,12.3144,12.5651,DETECTED,478.29262,419.7,57930.0,0.9375,4,0.9647,57930.0,-0.0341 840,7084.0,12.4443,area,628.34027,628.34589,1,1,1,1,0,1,0,0,0,0,12.3144,12.5651,628.34531,5299.0,46320.0,46320.0,,,,,,,,,,,,,,,,,,,,,,,,7,93,2,3,3,7084.0,12.4443,628.34027,628.34589,1,1,0.1965,12.3144,12.5651,DETECTED,628.34531,5299.0,46320.0,0.9857,4,0.9647,46320.0,-0.0084 845,27880.0,12.5046,area,520.3396,520.34039,1,2,1,1,0,1,0,0,0,0,12.3233,12.5651,520.33993,38530.0,199600.0,199600.0,,,,,,,,,,,,,,,,,,,,,,,,8,15,2,3,3,27880.0,12.5046,520.3396,520.34039,1,2,0.154,12.3233,12.5651,DETECTED,520.33993,38530.0,199600.0,0.4682,4,0.6668,199600.0,-0.0341 850,7569.0,12.6255,area,566.42712,566.42828,1,2,1,1,0,1,0,0,0,0,12.4443,12.6606,566.42756,20880.0,57250.0,57250.0,,,,,,,,,,,,,,,,,,,,,,,,93,72,0,1,1,7569.0,12.6255,566.42712,566.42828,1,2,0.1409,12.4443,12.6606,DETECTED,566.42756,20880.0,57250.0,0.1934,4,0.5967,57250.0,-0.0341 856,6353.0,12.7213,area,616.34432,616.34631,1,2,1,1,0,1,0,0,0,0,12.5651,12.8773,616.34549,1511.0,40630.0,40630.0,,,,,,,,,,,,,,,,,,,,,,,,7,93,2,3,3,6353.0,12.7213,616.34432,616.34631,1,2,0.1528,12.5651,12.8773,DETECTED,616.34549,1511.0,40630.0,0.7881,4,0.9994,40630.0,-0.0341 861,4564.0,12.7816,area,433.23413,433.23648,1,1,1,1,0,1,0,0,0,0,12.3233,12.9316,433.23527,1260.0,18620.0,18620.0,67.0,,,,,,,,,,,,,,,,,,,,,,,70,98,0,1,1,4564.0,12.7816,433.23413,433.23648,1,1,0.2168,12.3233,12.9316,DETECTED,433.23527,1260.0,18620.0,0.6403,3,0.6821,18620.0,0.0522 862,29220.0,12.7816,area,466.29245,466.29327,1,3,1,1,0,1,0,0,0,0,12.6255,12.8773,466.29301,2988.0,196800.0,196800.0,67.0,,,,,,,,,,,,,,,,,,,,,,,5,28,3,4,4,29220.0,12.7816,466.29245,466.29327,1,3,0.153,12.6255,12.8773,DETECTED,466.29301,2988.0,196800.0,0.6133,4,0.8066,196800.0,-0.0341 871,2643.0,12.9316,area,331.28348,331.2861,1,1,1,1,0,1,0,0,0,0,12.8862,13.113,331.28467,325.4,22220.0,22220.0,43.0,,,,,,,,,,,,,,,,,,,,,,,50,96,0,1,1,2643.0,12.9316,331.28348,331.2861,1,1,0.1175,12.8862,13.113,DETECTED,331.28467,325.4,22220.0,6.7876,3,3.2731,22220.0,0.0263 883,8417.0,13.0525,area,279.15915,279.16077,1,2,1,1,0,1,0,0,0,0,12.8953,13.1736,279.15949,1164.0,45540.0,45540.0,1.0,19.0,[M+H]+,4.0,278.15209,888;883;884;885,,,,,,,,,,,,,,,,,,28,74,0,1,1,8417.0,13.0525,279.15915,279.16077,1,2,0.2164,12.8953,13.1736,DETECTED,279.15949,1164.0,45540.0,0.8318,3,0.9033,45540.0,-0.0689 887,20900.0,13.0525,area,454.29251,454.29419,1,2,1,1,0,1,0,0,0,0,12.9225,13.113,454.29338,28930.0,156500.0,156500.0,,,,,,,,,,,,,,,,,,,,,,,,5,28,3,4,4,20900.0,13.0525,454.29251,454.29419,1,2,,12.9225,13.113,DETECTED,454.29338,28930.0,156500.0,0.4706,4,0.7328,156500.0,-0.0341 891,19300.0,13.113,area,496.34024,496.34372,1,2,1,1,0,1,0,0,0,0,12.9316,13.1736,496.34057,27570.0,138200.0,138200.0,,,,,,,,,,1-Palmitoylglycerophosphocholine (0.757),1-Palmitoylglycerophosphocholine,0.757,4.0,0.6516,[M]+,C24H51NO7P+,CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C,"InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1",496.33977,496.33977,0.00081,1.63,11.3532,8,15,1,3,3,19300.0,13.113,496.34024,496.34372,1,2,,12.9316,13.1736,DETECTED,496.34057,27570.0,138200.0,0.4657,4,0.667,138200.0,-0.0085 893,2506.0,13.1736,area,522.35291,522.35773,1,1,1,1,0,1,0,0,0,0,13.0525,13.2883,522.35568,2259.0,18160.0,18160.0,,,,,,,,,,,,,,,,,,,,,,,,90,29,0,1,1,2506.0,13.1736,522.35291,522.35773,1,1,0.1352,13.0525,13.2883,DETECTED,522.35568,2259.0,18160.0,0.959,3,0.9738,18160.0,0.0265 913,6471.0,13.3488,area,519.3515,519.3537,1,1,1,1,0,1,0,0,0,0,13.1736,13.4697,519.35307,1194.0,48000.0,48000.0,33.0,,,,,,,,,,,,,,,,,,,,,,,89,71,0,1,1,6471.0,13.3488,519.3515,519.3537,1,1,0.224,13.1736,13.4697,DETECTED,519.35307,1194.0,48000.0,1.4066,5,1.0765,48000.0,-0.0085 917,11080.0,13.4093,area,480.30594,480.30957,1,2,1,1,0,1,0,0,0,0,13.2792,13.4697,480.30886,19920.0,82190.0,82190.0,,,,,,,,,,,,,,,,,,,,,,,,5,28,3,4,4,11080.0,13.4093,480.30594,480.30957,1,2,0.1545,13.2792,13.4697,DETECTED,480.30886,19920.0,82190.0,0.4644,4,0.7322,82190.0,-0.0084 945,21000.0,13.8586,area,417.23996,417.24075,1,3,1,1,0,1,0,0,0,0,13.6084,14.04,417.24026,2318.0,81470.0,81470.0,17.0,22.0,[M+H-H2O]+,5.0,434.24334,947;945;948,,,,,,,,,,,,,,,,,,65,60,0,1,1,21000.0,13.8586,417.23996,417.24075,1,3,0.2798,13.6084,14.04,DETECTED,417.24026,2318.0,81470.0,0.8531,3,0.8918,81470.0,-0.0084 946,15770.0,13.8586,area,435.25009,435.25153,1,3,1,1,0,1,0,0,0,0,13.3488,14.04,435.25091,2413.0,53310.0,53310.0,17.0,22.0,[M+H]+,5.0,434.24334,947;948;946,,,,,,,,,,,,,,,,,,71,86,0,1,1,15770.0,13.8586,435.25009,435.25153,1,3,0.2857,13.3488,14.04,DETECTED,435.25091,2413.0,53310.0,0.4543,3,0.704,53310.0,-0.0686 970,2876.0,13.9796,area,458.34708,458.34895,1,1,1,1,0,1,0,0,0,0,13.643,14.1005,458.34786,398.2,15510.0,15510.0,2.0,25.0,[M+NH4]+,3.0,440.31406,971;968;970,,,,,,,,,,,,,,,,,,76,65,0,1,1,2876.0,13.9796,458.34708,458.34895,1,1,0.2005,13.643,14.1005,DETECTED,458.34786,398.2,15510.0,0.6874,3,0.7421,15510.0,0.0263 974,2773.0,13.9796,area,502.37381,502.37601,1,1,1,1,0,1,0,0,0,0,13.643,14.1005,502.37444,538.2,15290.0,15290.0,2.0,26.0,[M+NH4]+,3.0,484.34013,972;974;975,,,,,,,,,,,,,,,,,,87,80,0,1,1,2773.0,13.9796,502.37381,502.37601,1,1,0.253,13.643,14.1005,DETECTED,502.37444,538.2,15290.0,0.1593,3,0.8247,15290.0,0.052 983,9495.0,14.1608,area,353.26892,353.26944,1,1,1,1,0,1,0,0,0,0,14.04,14.3251,353.26905,3656.0,64400.0,64400.0,55.0,28.0,[M+H]+,3.0,352.26189,985;983;984,,,,,,,,,,,,,,,,,,56,13,0,1,1,9495.0,14.1608,353.26892,353.26944,1,1,0.2032,14.04,14.3251,DETECTED,353.26905,3656.0,64400.0,1.6593,3,1.1799,64400.0,0.0263 990,5955.0,14.2904,area,494.32367,494.32605,1,3,1,1,0,1,0,0,0,0,14.1608,14.42,494.32441,1122.0,53000.0,53000.0,103.0,,,,,,,,,,,,,,,,,,,,,,,82,56,0,1,1,5955.0,14.2904,494.32367,494.32605,1,3,0.1085,14.1608,14.42,DETECTED,494.32441,1122.0,53000.0,1.7145,3,1.0003,53000.0,-0.0084 1015,7059.0,14.4805,area,341.2666,341.26926,1,1,1,1,0,1,0,0,0,0,14.1608,14.6014,341.26687,1015.0,45120.0,45120.0,,,,,,,,,,,,,,,,,,,,,,,,55,101,0,1,1,7059.0,14.4805,341.2666,341.26926,1,1,0.3022,14.1608,14.6014,DETECTED,341.26687,1015.0,45120.0,0.2483,3,0.7339,45120.0,0.052 1021,7241.0,14.5409,area,429.31433,429.31982,1,2,1,1,0,1,0,0,0,0,14.3854,14.6621,429.31893,2432.0,46660.0,46660.0,143.0,30.0,[M+Na]+,2.0,406.32977,1021;1020,,,,,,,,,,,,,,,,,,69,42,0,1,1,7241.0,14.5409,429.31433,429.31982,1,2,0.2142,14.3854,14.6621,DETECTED,429.31893,2432.0,46660.0,1.0424,3,1.0005,46660.0,0.0521 1026,2034.0,14.6621,area,524.36837,524.37378,1,1,1,1,0,1,0,0,0,0,14.5409,14.8271,524.37082,795.8,13550.0,13550.0,,,,,,,,,,,,,,,,,,,,,,,,91,53,0,1,1,2034.0,14.6621,524.36837,524.37378,1,1,0.1445,14.5409,14.8271,DETECTED,524.37082,795.8,13550.0,1.0606,3,1.0737,13550.0,0.052 1042,25030.0,14.8271,area,393.2399,393.24185,1,5,1,1,0,1,0,0,0,0,14.2904,15.0783,393.24031,2206.0,67660.0,67660.0,144.0,31.0,[M+H-H2O]+,2.0,410.24372,1042;1036,,,,,,,,,,,,,,,,,,62,61,0,1,1,25030.0,14.8271,393.2399,393.24185,1,5,0.3817,14.2904,15.0783,DETECTED,393.24031,2206.0,67660.0,0.8701,3,0.7578,67660.0,-0.0783 1060,3255.0,14.9572,area,425.37609,425.37814,1,1,1,1,0,1,0,0,0,0,14.8271,15.0179,425.37792,7263.0,25560.0,25560.0,,,,,,,,,,,,,,,,,,,,,,,,67,47,0,1,1,3255.0,14.9572,425.37609,425.37814,1,1,0.1436,14.8271,15.0179,DETECTED,425.37792,7263.0,25560.0,0.4658,4,0.7329,25560.0,-0.0342 1072,17450.0,15.1389,area,355.28424,355.28464,1,2,1,1,0,1,0,0,0,0,15.0179,15.2598,355.28452,7165.0,116900.0,116900.0,26.0,33.0,[M+H]+,4.0,354.27754,1072;1074;1073,,,,,,,,,,,,,,,,,,10,33,1,2,2,17450.0,15.1389,355.28424,355.28464,1,2,0.198,15.0179,15.2598,DETECTED,355.28452,7165.0,116900.0,0.9999,4,0.9999,116900.0,-0.0341 1144,69710.0,15.9487,area,281.24753,281.24777,1,1,1,1,0,1,0,0,0,0,15.8792,16.0693,281.24765,124100.0,495200.0,495200.0,,,,,,,,,,,,,,,,,,,,,,,,29,83,0,1,1,69710.0,15.9487,281.24753,281.24777,1,1,0.57,15.8792,16.0693,DETECTED,281.24765,124100.0,495200.0,1.7374,5,1.3687,495200.0,0.0264 1159,15780.0,16.0091,area,337.16696,337.16873,1,1,1,1,0,1,0,0,0,0,15.8792,16.0693,337.16721,41250.0,107200.0,107200.0,,,,,,,,,,,,,,,,,,,,,,,,53,97,0,1,1,15780.0,16.0091,337.16696,337.16873,1,1,,15.8792,16.0693,DETECTED,337.16721,41250.0,107200.0,0.4634,14,0.7317,107200.0,0.0262 1176,18800.0,16.2506,area,357.30002,357.30148,1,2,1,1,0,1,0,0,0,0,16.1297,16.4063,357.30029,5409.0,122400.0,122400.0,37.0,35.0,[M+H]+,3.0,356.29303,1177;1176,,,,,,,,,,,,,,,,,,58,68,0,1,1,18800.0,16.2506,357.30002,357.30148,1,2,0.2033,16.1297,16.4063,DETECTED,357.30029,5409.0,122400.0,1.0439,8,1.1436,122400.0,-0.0341 1180,3995.0,16.3714,area,732.55642,732.56165,1,2,1,1,0,1,0,0,0,0,16.1902,16.467,732.56112,3881.0,26650.0,26650.0,,,,,,,,,,,,,,,,,,,,,,,,97,40,0,1,1,3995.0,16.3714,732.55642,732.56165,1,2,0.1417,16.1902,16.467,DETECTED,732.56112,3881.0,26650.0,0.527,4,0.7635,26650.0,-0.0084 1239,67660.0,17.0216,area,283.26309,283.26349,1,2,1,1,0,1,0,0,0,0,16.8405,17.1425,283.26331,15930.0,442600.0,442600.0,106.0,40.0,[M+H]+,3.0,282.25612,1243;1239,,,,,,,,,,,,,,,,,,30,22,0,1,1,67660.0,17.0216,283.26309,283.26349,1,2,0.2118,16.8405,17.1425,DETECTED,283.26331,15930.0,442600.0,1.0586,4,1.0062,442600.0,-0.0341 1242,53180.0,17.0216,area,293.24762,293.24817,1,1,1,1,0,1,0,0,0,0,16.9007,17.1425,293.24774,58440.0,354200.0,354200.0,,,,,,,,,,,,,,,,,,,,,,,,34,17,0,1,1,53180.0,17.0216,293.24762,293.24817,1,1,0.3513,16.9007,17.1425,DETECTED,293.24774,58440.0,354200.0,1.0003,5,1.0001,354200.0,0.052 1259,11310.0,17.1425,area,623.53479,623.53552,1,1,1,1,0,1,0,0,0,0,16.9611,17.3238,623.53508,19490.0,62290.0,62290.0,,,,,,,,,,,,,,,,,,,,,,,,11,41,1,2,2,11310.0,17.1425,623.53479,623.53552,1,1,0.1801,16.9611,17.3238,DETECTED,623.53508,19490.0,62290.0,0.9992,4,0.9996,62290.0,0.087 1272,13540.0,17.3844,area,536.16467,536.16827,1,2,1,1,0,1,0,0,0,0,16.7196,17.6871,536.16511,528.0,21120.0,21120.0,98.0,,,,,,,,,,,,,,,,,,,,,,,92,62,0,1,1,13540.0,17.3844,536.16467,536.16827,1,2,0.7751,16.7196,17.6871,DETECTED,536.16511,528.0,21120.0,0.5216,4,0.7437,21120.0,-0.0085 1292,30730.0,17.7475,area,651.56348,651.56683,1,2,1,1,0,1,0,0,0,0,17.5661,17.8081,651.56635,61950.0,209300.0,209300.0,,,,,,,,,,,,,,,,,,,,,,,,11,41,1,2,2,30730.0,17.7475,651.56348,651.56683,1,2,,17.5661,17.8081,DETECTED,651.56635,61950.0,209300.0,0.3341,5,0.6671,209300.0,-0.0084 1311,66020.0,17.9291,area,295.26315,295.26492,1,2,1,1,0,1,0,0,0,0,17.7475,17.9895,295.26359,135100.0,428900.0,428900.0,,,,,,,,,,,,,,,,,,,,,,,,10,33,1,2,2,66020.0,17.9291,295.26315,295.26492,1,2,0.1703,17.7475,17.9895,DETECTED,295.26359,135100.0,428900.0,0.3327,5,0.6663,428900.0,-0.0341 1320,4240.0,18.0501,area,665.58136,665.5827,1,1,1,1,0,1,0,0,0,0,17.9291,18.171,665.58187,981.3,26440.0,26440.0,,,,,,,,,,,,,,,,,,,,,,,,95,14,0,1,1,4240.0,18.0501,665.58136,665.5827,1,1,0.2363,17.9291,18.171,DETECTED,665.58187,981.3,26440.0,0.9988,4,0.9994,26440.0,0.0264 1339,36920.0,18.2921,area,391.28433,391.28482,1,2,1,1,0,1,0,0,0,0,18.171,18.4129,391.2845,58060.0,238700.0,238700.0,,,,,,,,,,,,,,,,,,,,,,,,61,25,0,1,1,36920.0,18.2921,391.28433,391.28482,1,2,0.6304,18.171,18.4129,DETECTED,391.2845,58060.0,238700.0,0.9971,2,0.9986,238700.0,0.0264 1343,20040.0,18.2921,area,413.26547,413.26654,1,1,1,1,0,1,0,0,0,0,18.171,18.4129,413.26622,41940.0,127500.0,127500.0,,,,,,,,,,,,,,,,,,,,,,,,64,58,0,1,1,20040.0,18.2921,413.26547,413.26654,1,1,2.2002,18.171,18.4129,DETECTED,413.26622,41940.0,127500.0,0.9971,7,0.9986,127500.0,0.052 1357,466000.0,18.4129,area,338.34152,338.34192,1,2,1,1,0,1,0,0,0,0,18.2921,18.5339,338.34181,1130000.0,2886000.0,2886000.0,,,,,,,,,,,,,,,,,,,,,,,,54,100,0,1,1,466000.0,18.4129,338.34152,338.34192,1,2,0.9639,18.2921,18.5339,DETECTED,338.34181,1130000.0,2886000.0,1.0019,6,1.001,2886000.0,-0.0341 1361,14650.0,18.4129,area,675.6748,675.67572,1,2,1,1,0,1,0,0,0,0,18.2921,18.5339,675.67521,19640.0,96000.0,96000.0,,,,,,,,,,,,,,,,,,,,,,,,96,2,0,1,1,14650.0,18.4129,675.6748,675.67572,1,2,0.3901,18.2921,18.5339,DETECTED,675.67521,19640.0,96000.0,1.0019,5,1.001,96000.0,0.052 1380,5166.0,18.6549,area,383.36548,383.36761,1,1,1,1,0,1,0,0,0,0,18.4734,18.7154,383.367,12380.0,33680.0,33680.0,,,,,,,,,,,,,,,,,,,,,,,,59,77,0,1,1,5166.0,18.6549,383.36548,383.36761,1,1,0.1681,18.4734,18.7154,DETECTED,383.367,12380.0,33680.0,0.333,5,0.6665,33680.0,-0.0341 1402,5977.0,18.897,area,712.53131,712.53448,1,1,1,1,0,1,0,0,0,0,18.7154,18.9574,712.53385,12870.0,39020.0,39020.0,,,,,,,,,,,,,,,,,,,,,,,,6,1,1,4,2,5977.0,18.897,712.53131,712.53448,1,1,,18.7154,18.9574,DETECTED,712.53385,12870.0,39020.0,0.3322,4,0.6661,39020.0,-0.0084 1416,185000.0,19.0782,area,732.55804,732.56183,1,2,1,1,0,1,0,0,0,0,18.897,19.2595,732.56122,318400.0,735800.0,735800.0,,,,,,,,,,,,,,,,,,,,,,,,6,24,1,4,2,185000.0,19.0782,732.55804,732.56183,1,2,1.4836,18.897,19.2595,DETECTED,732.56122,318400.0,735800.0,1.0013,5,1.0007,735800.0,-0.034 1421,28410.0,19.1386,area,397.3812,397.38281,1,2,1,1,0,1,0,0,0,0,18.9574,19.1992,397.38265,54130.0,199800.0,199800.0,,,,,,,,,,,,,,,,,,,,,,,,63,89,0,1,1,28410.0,19.1386,397.3812,397.38281,1,2,0.1554,18.9574,19.1992,DETECTED,397.38265,54130.0,199800.0,0.3343,6,0.6672,199800.0,-0.0084 1438,211100.0,19.1992,area,419.31299,419.31882,1,4,1,1,0,1,0,0,0,0,18.171,19.3803,419.31562,527.3,582500.0,582500.0,7.0,45.0,[M+H]+,4.0,418.308,1451;1452;1438;1440,,,,,,,,,,,,,,,,,,66,66,0,1,1,211100.0,19.1992,419.31299,419.31882,1,4,0.409,18.171,19.3803,DETECTED,419.31562,527.3,582500.0,0.5133,4,0.743,582500.0,-0.2759 1442,61060.0,19.1992,area,464.37277,464.37482,1,1,1,1,0,1,0,0,0,0,18.5339,19.3803,464.37333,670.9,160700.0,160700.0,7.0,,,,,,,,,,,,,,,,,,,,,,,77,75,0,1,1,61060.0,19.1992,464.37277,464.37482,1,1,0.4077,18.5339,19.3803,DETECTED,464.37333,670.9,160700.0,0.492,7,0.7223,160700.0,-0.0084 1460,89130.0,19.2595,area,441.29654,441.29819,1,4,1,1,0,1,0,0,0,0,18.5339,19.4408,441.2975,857.7,244500.0,244500.0,56.0,47.0,[M+Na]+,2.0,418.30817,1460;1461,,,,,,,,,,,,,,,,,,72,87,0,1,1,89130.0,19.2595,441.29654,441.29819,1,4,0.3032,18.5339,19.4408,DETECTED,441.2975,857.7,244500.0,0.4259,5,0.6963,244500.0,-0.3106 1510,15920.0,19.5014,area,780.55249,780.56067,1,2,1,1,0,1,0,0,0,0,19.32,19.562,780.55371,33360.0,108600.0,108600.0,,,,,,,,,,,,,,,,,,,,,,,,8,15,1,3,3,15920.0,19.5014,780.55249,780.56067,1,2,0.1613,19.32,19.562,DETECTED,780.55371,33360.0,108600.0,0.3343,7,0.6671,108600.0,-0.0341 1519,132500.0,19.6226,area,714.5509,714.55511,1,2,1,1,0,1,0,0,0,0,19.4408,19.8041,714.55123,180100.0,560800.0,560800.0,53.0,50.0,[M+H]+,4.0,713.54372,1519;1520;1522,,,,,,,,,,,,,,,,,,6,1,2,4,2,132500.0,19.6226,714.5509,714.55511,1,2,0.2876,19.4408,19.8041,DETECTED,714.55123,180100.0,560800.0,0.9984,5,0.9992,560800.0,-0.0342 1520,15870.0,19.6226,area,736.51855,736.53278,1,2,1,1,0,1,0,0,0,0,19.4408,19.8648,736.53214,12650.0,60060.0,60060.0,53.0,50.0,[M+Na]+,4.0,713.54372,1519;1520;1522;1518,,,,,,,,,,,,,,,,,,98,11,0,1,1,15870.0,19.6226,736.51855,736.53278,1,2,0.3025,19.4408,19.8648,DETECTED,736.53214,12650.0,60060.0,1.3319,4,1.1659,60060.0,0.052 1521,10980.0,19.6226,area,746.57642,746.57727,1,1,1,1,0,1,0,0,0,0,19.4408,19.8041,746.57685,631.3,50250.0,50250.0,53.0,,,,,,,,,,,,,,,,,,,,,,,6,24,2,4,2,10980.0,19.6226,746.57642,746.57727,1,1,0.2561,19.4408,19.8041,DETECTED,746.57685,631.3,50250.0,0.9984,4,0.9992,50250.0,0.1125 nf_output/clustering/spectra_reformatted.mgf0000644000000000000000000041353114741752211020521 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 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302.0741 2600.0 END IONS BEGIN IONS SCANS=483 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=484 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=485 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=486 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=487 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=488 PEPMASS=229.0864 CHARGE=1 COLLISION_ENERGY=0.0 152.0618 1900.0 153.0704 2200.0 165.0709 4000.0 END IONS BEGIN IONS SCANS=489 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=490 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=491 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=492 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=493 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=494 PEPMASS=605.129 CHARGE=1 COLLISION_ENERGY=0.0 153.0189 3600.0 191.035 4400.0 259.06 1700.0 301.0714 3800.0 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147.0446 1600.0 153.0189 6400.0 163.0397 2800.0 165.0555 7000.0 191.0344 42000.0 192.0375 4100.0 203.0335 1200.0 259.0607 14000.0 260.0649 2200.0 271.0603 1400.0 301.071 35000.0 302.075 6300.0 313.0718 1500.0 325.0729 1200.0 435.108 1200.0 END IONS BEGIN IONS SCANS=545 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=546 PEPMASS=317.1023 CHARGE=1 COLLISION_ENERGY=0.0 163.0403 1500.0 243.1022 4200.0 END IONS BEGIN IONS SCANS=547 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=548 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=549 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=550 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=551 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=552 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=553 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=554 PEPMASS=0.0 CHARGE=1 COLLISION_ENERGY=0.0 END 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nf_output/MASSBANK.mgf.tsv0000644000000000000000000000000114741752210014276 0ustar rootroot nf_output/MASSBANKEU.mgf.tsv0000644000000000000000000000000114741752207014536 0ustar rootroot nf_output/GNPS-PRESTWICKPHYTOCHEM.mgf.tsv0000644000000000000000000000000114741752207016506 0ustar rootroot nf_output/library_intermediate/0000755000000000000000000000000014741752577016020 5ustar rootrootnf_output/library_intermediate/merged_results.tsv0000644000000000000000000001326714741752577021613 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 563 spectra_filtered.mgf *..* :15776 27775 -1 0 479.118 1 0.973365 0 0 1349.0 97200.0 Massbank:PR303840 Petunidin 3-galactoside M MASSBANK temp/spectra_filtered.mgf563 -1 MASSBANK.mgf 4128.22 6 0 1.97791 477.14 0 CCMSLIB00005741327 138 spectra_filtered.mgf *..* :1060 19523 -1 0 497.093 1 0.966627 0 0 122.072 157500.0 3,4-di-O-galloylquinic acid [M+H]+ MONA temp/spectra_filtered.mgf138 -1 MONA.mgf 0.245568 6 0 0.00012207 497.093 0 CCMSLIB00004692123 604 spectra_filtered.mgf *..* :400 3954 -1 0 331.079 1 0.938343 0 0 75978.0 564400.0 Spectral Match to 3,4'-Dimethoxy-5,7,3'-trihydroxyflavone from NIST14 M+H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf604 -1 GNPS-NIST14-MATCHES.mgf 8.75673 10 0 0.00289917 331.082 0 CCMSLIB00003138441 845 spectra_filtered.mgf *..* :11237 11237 -1 0 520.34 1 0.930816 0 0 624267.0 265000.0 PC(18:2/0:0); [M+H]+ C26H51N1O7P1 M+H PNNL-LIPIDS-POSITIVE temp/spectra_filtered.mgf845 -1 PNNL-LIPIDS-POSITIVE.mgf 0.234597 6 0 0.00012207 520.34 0 CCMSLIB00010076324 568 spectra_filtered.mgf *..* :10628 10628 -1 0 287.056 1 0.908385 0 0 30530.5 22400.0 Massbank:PB005706 Kaempferol|3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one [M+H]+ MASSBANK temp/spectra_filtered.mgf568 -1 MASSBANK.mgf 1.38206 8 0 0.000396729 287.056 0 CCMSLIB00000222220 720 spectra_filtered.mgf *..* :1863 5348 -1 0 315.122 1 0.908305 0 0 1377350.0 2135400.0 Spectral Match to 4',5,7-Trimethoxyflavanone from NIST14 M+H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf720 -1 GNPS-NIST14-MATCHES.mgf 3.7769 6 0 0.00119019 315.123 0 CCMSLIB00003139835 715 spectra_filtered.mgf *..* :1 1847 -1 0 329.102 1 0.895521 0 0 187758.0 607800.0 5-hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one M+H GNPS-LIBRARY temp/spectra_filtered.mgf715 -1 GNPS-LIBRARY.mgf 1.57641 10 0 0.000518799 329.103 0 CCMSLIB00000424753 1519 spectra_filtered.mgf *..* :5639 5637 -1 0 715.04 1 0.878023 0 0 2319.0 4006100.0 ReSpect:PS112704 glucocerebrosides|Glucosyl (E,E)N(2-hydroxyhexadecanoyl)sphing-4,8-dienine [M+H] RESPECT temp/spectra_filtered.mgf1519 -1 RESPECT.mgf 683.556 9 0 0.48877 714.551 0 CCMSLIB00000219857 384 spectra_filtered.mgf *..* :15904 15904 -1 0 303.01 1 0.873982 0 0 3882.0 40300.0 Ellagic acid [M+H]+ BMDMS-NP temp/spectra_filtered.mgf384 -1 BMDMS-NP.mgf 12.1865 8 0 0.00369263 303.014 0 CCMSLIB00006370204 560 spectra_filtered.mgf *..* :1 1215 -1 0 317.065 1 0.870062 0 0 122417.0 896000.0 3-O-methylquercetin M+H GNPS-LIBRARY temp/spectra_filtered.mgf560 -1 GNPS-LIBRARY.mgf 4.42751 9 0 0.00140381 317.066 0 CCMSLIB00000078868 542 spectra_filtered.mgf *..* :827 2635 -1 0 303.053 1 0.856975 0 0 73192.0 91100.0 quercetin M+H GNPS-LIBRARY temp/spectra_filtered.mgf542 -1 GNPS-LIBRARY.mgf 9.26444 9 0 0.00280762 303.05 0 CCMSLIB00000578413 850 spectra_filtered.mgf *..* :1438 3059 -1 0 566.426 1 0.83753 0 0 20022.0 133300.0 GameXPeptide D M+H GNPS-LIBRARY temp/spectra_filtered.mgf850 -1 GNPS-LIBRARY.mgf 2.80163 12 0 0.00158691 566.428 0 CCMSLIB00001059264 1361 spectra_filtered.mgf *..* :3249 5420 -1 0 675.677 1 0.830844 0 0 29815.6 263700.0 Spectral Match to 13-Docosenamide, (Z)- from NIST14 2M+H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf1361 -1 GNPS-NIST14-MATCHES.mgf 2.70996 11 0 0.00183105 675.675 0 CCMSLIB00003139907 887 spectra_filtered.mgf *..* :13081 25080 -1 0 454.293 1 0.826348 0 0 279708.0 76100.0 Massbank:RP026102 1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine|1-palmitoyl-sn-glycero-3-phosphoethanolamine|2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate M+H MASSBANK temp/spectra_filtered.mgf887 -1 MASSBANK.mgf 0.873288 6 0 0.000396729 454.293 0 CCMSLIB00005738632 690 spectra_filtered.mgf *..* :538 4579 -1 0 359.113 1 0.800328 0 0 107839.0 59700.0 Spectral Match to Quercetin-3,7,3',4'-tetramethyl ether from NIST14 M+H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf690 -1 GNPS-NIST14-MATCHES.mgf 0.254941 6 0 9.15527e-05 359.113 0 CCMSLIB00003139066 482 spectra_filtered.mgf *..* :50616 50616 -1 0 301.07 1 0.79573 0 0 983.0 95100.0 Isokaempferide [M+H]+ BMDMS-NP temp/spectra_filtered.mgf482 -1 BMDMS-NP.mgf 2.93955 7 0 0.00088501 301.071 0 CCMSLIB00006404916 612 spectra_filtered.mgf *..* :358 2080 -1 0 319.081 1 0.731165 0 0 97699.0 1321500.0 NCGC00179950-02!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one M+H GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/spectra_filtered.mgf612 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 6200.29 6 0 1.97839 317.103 0 CCMSLIB00000848383 627 spectra_filtered.mgf *..* :636 45594 -1 0 317.066 1 0.730354 0 0 9.68907 80500.0 3-methylquercetin [M+H]+ MONA temp/spectra_filtered.mgf627 -1 MONA.mgf 6242.87 6 0 1.9794 315.087 0 CCMSLIB00004718194 891 spectra_filtered.mgf *..* :29048 29048 -1 0 496.34 1 0.726568 0 0 852366.0 211300.0 PC(0:0/16:0); [M+H]+ C24H51N1O7P1 M+H PNNL-LIPIDS-POSITIVE temp/spectra_filtered.mgf891 -1 PNNL-LIPIDS-POSITIVE.mgf 1.2297 6 0 0.000610352 496.341 0 CCMSLIB00010100452 1272 spectra_filtered.mgf *..* :1057 19520 -1 0 535.048 1 0.711973 0 0 347.115 54600.0 3,4-di-O-galloylquinic acid [M+K]+ MONA temp/spectra_filtered.mgf1272 -1 MONA.mgf 2087.9 11 0 1.11713 536.165 0 CCMSLIB00004692120 473 spectra_filtered.mgf *..* :1026 2154 -1 0 287.056 1 0.709069 0 0 138620.0 21200.0 Fisetin_120054 M+H GNPS-LIBRARY temp/spectra_filtered.mgf473 -1 GNPS-LIBRARY.mgf 1.701 8 0 0.000488281 287.056 0 CCMSLIB00000478050 nf_output/BERKELEY-LAB.mgf.tsv0000644000000000000000000000000114741752210014675 0ustar rootroot nf_output/MSNLIB-POSITIVE.mgf.tsv0000644000000000000000000000000114741752213015326 0ustar rootroot nf_output/GNPS-FAULKNERLEGACY.mgf.tsv0000644000000000000000000000000114741752207015746 0ustar rootroot nf_output/MCE-DRUG.mgf.tsv0000644000000000000000000000000114741752210014242 0ustar rootroot nf_output/IQAMDB.mgf.tsv0000644000000000000000000000000114741752207014042 0ustar rootroot nf_output/CMMC-REFRAME-POSITIVE-LIBRARY.mgf.tsv0000644000000000000000000000000114741752207017245 0ustar rootroot nf_output/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf.tsv0000644000000000000000000000000114741752207020322 0ustar rootroot nf_output/PHENOLICSDB.mgf.tsv0000644000000000000000000000000114741752207014637 0ustar rootroot nf_output/BMDMS-NP.mgf.tsv0000644000000000000000000000000114741752211014255 0ustar rootroot nf_output/BIRMINGHAM-UHPLC-MS-NEG.mgf.tsv0000644000000000000000000000000114741752207016317 0ustar rootroot nf_resume_cmd.sh0000644000000000000000000000121114741752174012725 0ustar rootrootnextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/01dc18a018274b39b5cf3eabcfea4bbc/job_parameters.yaml -w /data/nf_data/server/nf_work/01dc18a018274b39b5cf3eabcfea4bbc -with-report /data/nf_data/server/nf_tasks/01dc18a018274b39b5cf3eabcfea4bbc/job_report.html -with-timeline /data/nf_data/server/nf_tasks/01dc18a018274b39b5cf3eabcfea4bbc/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/01dc18a018274b39b5cf3eabcfea4bbc/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/01dc18a018274b39b5cf3eabcfea4bbc -c /app/launchserver/nextflow.configsubmission_parameters.yaml0000644000000000000000000000163114741752173015072 0ustar rootrootcreate_time: 2025-01-15 07:31:03 PST-0800 description: TD2 again featurefindingtool: MZMINE fragment_tolerance: '0.5' input_libraries: LIBRARYLOCATION/LC/LIBRARY input_raw_spectra: '' input_supplemental_edges: USERUPLOAD/richardmaseruka/TD22/TD2_edges_msannotation.csv inputfeatures: USERUPLOAD/richardmaseruka/TD22/TD2_quant_full.csv inputspectra: USERUPLOAD/richardmaseruka/TD22/TD2.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: 01dc18a018274b39b5cf3eabcfea4bbc topology_maxcomponent: '100' topology_topk: '10' window_filter: '1' workflow_version: SERVER:2024.09.17;WORKFLOW:2025.01.14 workflowname: feature_based_molecular_networking_workflow workflowdisplay.yaml0000644000000000000000000003040214741752173013712 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