flow_filelinking.yaml 0000644 0000000 0000000 00000012376 14741752173 014006 0 ustar root root - 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/ 0000755 0000000 0000000 00000000000 14741752173 012762 5 ustar root root input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 0000777 0000000 0000000 00000000000 14741752173 040152 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf ustar root root input_libraries/MSNLIB-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14741752173 032234 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-POSITIVE.mgf ustar root root input_libraries/BILELIB19.mgf 0000777 0000000 0000000 00000000000 14741752173 030214 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgf ustar root root ././@LongLink 0000644 0000000 0000000 00000000152 00000000000 011600 K ustar root root /data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14741752173 043035 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar root root input_libraries/SUMNER.mgf 0000777 0000000 0000000 00000000000 14741752173 027606 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgf ustar root root input_libraries/MMV_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14741752173 031526 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf 0000777 0000000 0000000 00000000000 14741752173 034210 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf 0000777 0000000 0000000 00000000000 14741752173 034770 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgf ustar root root input_libraries/PSU-MSMLS.mgf 0000777 0000000 0000000 00000000000 14741752173 030464 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgf ustar root root input_libraries/PNNL-LIPIDS-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14741752173 033446 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf 0000777 0000000 0000000 00000000000 14741752173 034404 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgf ustar root root input_libraries/GNPS-COLLECTIONS-MISC.mgf 0000777 0000000 0000000 00000000000 14741752173 033714 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgf ustar root root input_libraries/MMV_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14741752173 031426 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf 0000777 0000000 0000000 00000000000 14741752173 034464 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgf ustar root root input_libraries/MONA.mgf 0000777 0000000 0000000 00000000000 14741752173 027050 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgf ustar root root input_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14741752173 036064 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-POSITIVE-LIBRARY.mgf ustar root root input_libraries/GNPS-MSMLS.mgf 0000777 0000000 0000000 00000000000 14741752173 030664 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgf ustar root root input_libraries/UM-NPDC.mgf 0000777 0000000 0000000 00000000000 14741752173 027672 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgf ustar root root input_libraries/ELIXDB-LICHEN-DATABASE.mgf 0000777 0000000 0000000 00000000000 14741752173 033706 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgf ustar root root input_libraries/MSNLIB-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14741752173 032134 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.mgf ustar root root ././@LongLink 0000644 0000000 0000000 00000000152 00000000000 011600 K ustar root root /data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14741752173 042735 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar root root input_libraries/ECRFS_DB.mgf 0000777 0000000 0000000 00000000000 14741752173 030202 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECRFS_DB.mgf ustar root root input_libraries/XANTHONES-DB.mgf 0000777 0000000 0000000 00000000000 14741752173 031250 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgf ustar root root input_libraries/PNNL-LIPIDS-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14741752173 033546 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgf ustar root root input_libraries/PHENOLICSDB.mgf 0000777 0000000 0000000 00000000000 14741752173 031050 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf 0000777 0000000 0000000 00000000000 14741752173 034270 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgf ustar root root input_libraries/CMMC-FOOD-BIOMARKERS.mgf 0000777 0000000 0000000 00000000000 14741752173 033364 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-FOOD-BIOMARKERS.mgf ustar root root ././@LongLink 0000644 0000000 0000000 00000000150 00000000000 011576 K ustar root root /data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf input_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf 0000777 0000000 0000000 00000000000 14741752173 042146 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar root root input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf 0000777 0000000 0000000 00000000000 14741752173 036764 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf ustar root root input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14741752173 036552 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf ustar root root input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf 0000777 0000000 0000000 00000000000 14741752173 037036 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf 0000777 0000000 0000000 00000000000 14741752173 035556 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgf ustar root root input_libraries/GNPS-FAULKNERLEGACY.mgf 0000777 0000000 0000000 00000000000 14741752173 033266 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgf ustar root root input_libraries/MASSBANK.mgf 0000777 0000000 0000000 00000000000 14741752173 030162 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgf ustar root root input_libraries/GNPS-NIST14-MATCHES.mgf 0000777 0000000 0000000 00000000000 14741752173 033106 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgf ustar root root input_libraries/GNPS-SCIEX-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14741752173 033030 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgf ustar root root input_libraries/GNPS-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14741752173 031306 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgf ustar root root input_libraries/CASMI.mgf 0000777 0000000 0000000 00000000000 14741752173 027254 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgf ustar root root input_libraries/MASSBANKEU.mgf 0000777 0000000 0000000 00000000000 14741752173 030646 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgf ustar root root input_libraries/HMDB.mgf 0000777 0000000 0000000 00000000000 14741752173 027010 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgf ustar root root input_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14741752173 035764 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf 0000777 0000000 0000000 00000000000 14741752173 035554 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgf ustar root root input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf 0000777 0000000 0000000 00000000000 14741752173 033756 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgf ustar root root input_libraries/MCE-DRUG.mgf 0000777 0000000 0000000 00000000000 14741752173 030072 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MCE-DRUG.mgf ustar root root input_libraries/IQAMDB.mgf 0000777 0000000 0000000 00000000000 14741752173 027456 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgf ustar root root input_libraries/GNPS-EMBL-MCF.mgf 0000777 0000000 0000000 00000000000 14741752173 031342 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgf ustar root root input_libraries/LDB_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14741752173 031432 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14741752173 040116 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf ustar root root input_libraries/GNPS-IOBA-NHC.mgf 0000777 0000000 0000000 00000000000 14741752173 031336 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgf ustar root root input_libraries/RESPECT.mgf 0000777 0000000 0000000 00000000000 14741752173 027776 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgf ustar root root input_libraries/BMDMS-NP.mgf 0000777 0000000 0000000 00000000000 14741752173 030116 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgf ustar root root input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14741752173 035610 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgf ustar root root input_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0000777 0000000 0000000 00000000000 14741752173 034704 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-N-ACYL-LIPIDS-MASSQL.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf 0000777 0000000 0000000 00000000000 14741752173 034766 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgf ustar root root input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14741752173 035632 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf ustar root root input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf 0000777 0000000 0000000 00000000000 14741752173 034566 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgf ustar root root input_libraries/MIADB.mgf 0000777 0000000 0000000 00000000000 14741752173 027214 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgf ustar root root input_libraries/LDB_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14741752173 031332 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgf ustar root root input_libraries/NEO-MSMS.mgf 0000777 0000000 0000000 00000000000 14741752173 030160 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14741752173 040216 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf ustar root root input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14741752173 035524 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf ustar root root input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14741752173 035214 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgf ustar root root input_libraries/LEAFBOT.mgf 0000777 0000000 0000000 00000000000 14741752173 027714 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgf ustar root root input_libraries/BERKELEY-LAB.mgf 0000777 0000000 0000000 00000000000 14741752173 031160 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgf ustar root root input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14741752173 034036 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgf ustar root root input_raw_spectra/ 0000755 0000000 0000000 00000000000 14741752173 013320 5 ustar root root input_supplemental_edges/ 0000755 0000000 0000000 00000000000 14741752173 014666 5 ustar root root input_supplemental_edges/TD2_edges_msannotation.csv 0000777 0000000 0000000 00000000000 14741752173 037553 2/data/nf_data/useruploads/richardmaseruka/TD22/TD2_edges_msannotation.csv ustar root root inputfeatures/ 0000755 0000000 0000000 00000000000 14741752173 012465 5 ustar root root inputfeatures/TD2_quant_full.csv 0000777 0000000 0000000 00000000000 14741752173 032134 2/data/nf_data/useruploads/richardmaseruka/TD22/TD2_quant_full.csv ustar root root inputspectra/ 0000755 0000000 0000000 00000000000 14741752173 012310 5 ustar root root inputspectra/TD2.mgf 0000777 0000000 0000000 00000000000 14741752173 025227 2/data/nf_data/useruploads/richardmaseruka/TD22/TD2.mgf ustar root root job_dag.html 0000644 0000000 0000000 00000022016 14741752605 012043 0 ustar root root
Nextflow Cytoscape.js with Dagre
Nextflow Cytoscape.js with Dagre
job_parameters.yaml 0000644 0000000 0000000 00000002572 14741752173 013456 0 ustar root root OMETAFLOW_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.html 0000644 0000000 0000000 00013734771 14741752605 012651 0 ustar root root
[stupefied_hugle] Nextflow Workflow Report
Nextflow 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
Tasks
This table shows information about each task in the workflow. Use the search box on the right
to filter rows for specific values. Clicking headers will sort the table by that value and
scrolling side to side will reveal more columns.
(tasks table omitted because the dataset is too big)
job_timeline.html 0000644 0000000 0000000 00001077731 14741752605 013135 0 ustar root root
Processes execution timeline
Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)
metadata_filename/ 0000755 0000000 0000000 00000000000 14741752173 013207 5 ustar root root nextflow_stdout.log 0000644 0000000 0000000 00000227733 14741752606 013561 0 ustar root root N 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
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executor > local (71)
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[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 ✔
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[1e/a10856] process > filter_spectra (1) [100%] 1 of 1 ✔
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[fe/1e64af] process > createTallRawData (1) [100%] 1 of 1, failed: 1 ✔
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executor > local (84)
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[fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored
executor > local (112)
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executor > local (133)
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[fe/1e64af] NOTE: Process `createTallRawData (1)` terminated with an error exit status (1) -- Error is ignored
executor > local (137)
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[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)
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[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.sh 0000644 0000000 0000000 00000001201 14741752174 011344 0 ustar root root 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 nf_output/ 0000755 0000000 0000000 00000000000 14741752602 011607 5 ustar root root nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14741752210 017577 0 ustar root root
nf_output/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 017065 0 ustar root root
nf_output/RESPECT.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 014212 0 ustar root root
nf_output/GNPS-NUTRI-METAB-FEM-POS.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 016445 0 ustar root root
nf_output/GNPS-EMBL-MCF.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 014774 0 ustar root root
nf_output/HMDB.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 013617 0 ustar root root
nf_output/GNPS-NIH-CLINICALCOLLECTION1.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 017101 0 ustar root root
nf_output/HCE-CELL-LYSATE-LIPIDS.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 016202 0 ustar root root
nf_output/PNNL-LIPIDS-POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14741752210 016070 0 ustar root root
nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14741752210 022152 0 ustar root root
nf_output/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 017130 0 ustar root root
nf_output/GNPS-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14741752211 014751 0 ustar root root
nf_output/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14741752210 021525 0 ustar root root
nf_output/temp_pairs/ 0000755 0000000 0000000 00000000000 14741752216 013753 5 ustar root root nf_output/temp_pairs/0.params_aligns.tsv 0000644 0000000 0000000 00000002375 14741752216 017476 0 ustar root root CLUSTERID1 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/ 0000755 0000000 0000000 00000000000 14741752207 013370 5 ustar root root nf_output/metadata/merged_metadata.tsv 0000644 0000000 0000000 00000000001 14741752207 017220 0 ustar root root
nf_output/MMV_NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 015026 0 ustar root root
nf_output/GNPS-SCIEX-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 015627 0 ustar root root
nf_output/ECRFS_DB.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 014314 0 ustar root root
nf_output/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 020300 0 ustar root root
nf_output/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 017500 0 ustar root root
nf_output/MMV_POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 015066 0 ustar root root
nf_output/filesummary/ 0000755 0000000 0000000 00000000000 14741752210 014137 5 ustar root root nf_output/filesummary/summaryresult.tsv 0000644 0000000 0000000 00000000001 14741752210 017620 0 ustar root root
nf_output/DRUGS-OF-ABUSE-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 016232 0 ustar root root
nf_output/MONA.mgf.tsv 0000644 0000000 0000000 00000000001 14741752220 013632 0 ustar root root
nf_output/GNPS-NUTRI-METAB-FEM-NEG.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 016415 0 ustar root root
nf_output/GNPS-SELLECKCHEM-FDA-PART1.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 016606 0 ustar root root
nf_output/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 017632 0 ustar root root
nf_output/GNPS-NIST14-MATCHES.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 015656 0 ustar root root
nf_output/LEAFBOT.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 014161 0 ustar root root
nf_output/PNNL-LIPIDS-NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14741752210 016030 0 ustar root root
nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 022120 0 ustar root root
nf_output/GNPS-D2-AMINO-LIPID-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 016721 0 ustar root root
nf_output/SUMNER.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 014116 0 ustar root root
nf_output/CASMI.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 013741 0 ustar root root
nf_output/BILELIB19.mgf.tsv 0000644 0000000 0000000 00000000001 14741752210 014313 0 ustar root root
nf_output/MSNLIB-NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14741752211 015264 0 ustar root root
nf_output/NEO-MSMS.mgf.tsv 0000644 0000000 0000000 00000000001 14741752207 014303 0 ustar root root
nf_output/networking/ 0000755 0000000 0000000 00000000000 14741752604 014000 5 ustar root root nf_output/networking/network.graphml 0000644 0000000 0000000 00000053377 14741752604 017064 0 ustar root root
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