flow_filelinking.yaml 0000644 0000000 0000000 00000017724 14745476625 014021 0 ustar root root - parameter: inputfeatures
target: inputfeatures/250127_Compa_iimn_gnps_quant.csv
- parameter: inputspectra
target: inputspectra/250127_Compa_iimn_gnps.mgf
- parameter: metadata_filename
target: metadata_filename/Metadata_KF1601_Comparative.txt
- 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/250127_Compa_iimn_gnps_edges_msannotation.csv
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_DLM_120min_01.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_DLM_120min_02.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_DLM_120min_03.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_DLM_control_01.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_DLM_control_02.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_DLM_control_03.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_HLM_120min_01.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_HLM_120min_02.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_HLM_120min_03.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_HLM_control_01.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_HLM_control_02.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_HLM_control_03.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_MKLM_120min_01.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_MKLM_120min_02.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_MKLM_120min_03.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_MKLM_control_01.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_MKLM_control_02.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_MKLM_control_03.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_MLM_120min_01.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_MLM_120min_02.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_MLM_120min_03.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_MLM_control_01.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_MLM_control_02.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_MLM_control_03.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_RLM_120min_01.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_RLM_120min_02.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_RLM_120min_03.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_RLM_control_01.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_RLM_control_02.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/a250123_RLM_control_03.mzXML
input_libraries/ 0000755 0000000 0000000 00000000000 14745476625 012773 5 ustar root root input_libraries/MCE-DRUG.mgf 0000777 0000000 0000000 00000000000 14745476625 030103 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MCE-DRUG.mgf ustar root root input_libraries/MIADB.mgf 0000777 0000000 0000000 00000000000 14745476625 027225 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf 0000777 0000000 0000000 00000000000 14745476625 035565 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgf ustar root root input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 0000777 0000000 0000000 00000000000 14745476625 040163 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf ustar root root input_libraries/BERKELEY-LAB.mgf 0000777 0000000 0000000 00000000000 14745476625 031171 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgf ustar root root input_libraries/BILELIB19.mgf 0000777 0000000 0000000 00000000000 14745476625 030225 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgf ustar root root input_libraries/LDB_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14745476625 031343 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgf ustar root root input_libraries/PSU-MSMLS.mgf 0000777 0000000 0000000 00000000000 14745476625 030475 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgf ustar root root input_libraries/MASSBANK.mgf 0000777 0000000 0000000 00000000000 14745476625 030173 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgf ustar root root input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14745476625 035225 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.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 14745476625 042746 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf 0000777 0000000 0000000 00000000000 14745476625 034777 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgf ustar root root input_libraries/MSNLIB-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14745476625 032245 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-POSITIVE.mgf ustar root root input_libraries/ELIXDB-LICHEN-DATABASE.mgf 0000777 0000000 0000000 00000000000 14745476625 033717 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgf ustar root root input_libraries/LDB_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14745476625 031443 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgf ustar root root input_libraries/LEAFBOT.mgf 0000777 0000000 0000000 00000000000 14745476625 027725 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgf ustar root root input_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0000777 0000000 0000000 00000000000 14745476625 034715 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-N-ACYL-LIPIDS-MASSQL.mgf ustar root root input_libraries/NEO-MSMS.mgf 0000777 0000000 0000000 00000000000 14745476625 030171 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgf ustar root root input_libraries/MONA.mgf 0000777 0000000 0000000 00000000000 14745476625 027061 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgf ustar root root input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14745476625 035621 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgf ustar root root input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf 0000777 0000000 0000000 00000000000 14745476625 034577 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.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 14745476625 043046 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar root root input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14745476625 036563 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf ustar root root input_libraries/BMDMS-NP.mgf 0000777 0000000 0000000 00000000000 14745476625 030127 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgf ustar root root input_libraries/GNPS-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14745476625 031317 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgf ustar root root input_libraries/MSNLIB-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14745476625 032145 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.mgf ustar root root input_libraries/GNPS-MSMLS.mgf 0000777 0000000 0000000 00000000000 14745476625 030675 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgf ustar root root input_libraries/CASMI.mgf 0000777 0000000 0000000 00000000000 14745476625 027265 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgf ustar root root input_libraries/RESPECT.mgf 0000777 0000000 0000000 00000000000 14745476625 030007 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgf ustar root root input_libraries/IQAMDB.mgf 0000777 0000000 0000000 00000000000 14745476625 027467 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgf ustar root root input_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14745476625 035775 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf ustar root root input_libraries/GNPS-EMBL-MCF.mgf 0000777 0000000 0000000 00000000000 14745476625 031353 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgf ustar root root input_libraries/GNPS-IOBA-NHC.mgf 0000777 0000000 0000000 00000000000 14745476625 031347 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgf ustar root root input_libraries/HMDB.mgf 0000777 0000000 0000000 00000000000 14745476625 027021 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgf ustar root root input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14745476625 034047 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf 0000777 0000000 0000000 00000000000 14745476625 034221 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgf ustar root root input_libraries/GNPS-SCIEX-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14745476625 033041 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgf ustar root root input_libraries/GNPS-FAULKNERLEGACY.mgf 0000777 0000000 0000000 00000000000 14745476625 033277 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgf ustar root root input_libraries/PNNL-LIPIDS-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14745476625 033457 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgf ustar root root input_libraries/XANTHONES-DB.mgf 0000777 0000000 0000000 00000000000 14745476625 031261 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgf ustar root root input_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14745476625 036075 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-POSITIVE-LIBRARY.mgf ustar root root input_libraries/GNPS-NIST14-MATCHES.mgf 0000777 0000000 0000000 00000000000 14745476625 033117 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf 0000777 0000000 0000000 00000000000 14745476625 034475 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14745476625 040127 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.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 14745476625 042157 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar root root input_libraries/MMV_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14745476625 031437 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgf ustar root root input_libraries/MASSBANKEU.mgf 0000777 0000000 0000000 00000000000 14745476625 030657 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgf ustar root root input_libraries/GNPS-COLLECTIONS-MISC.mgf 0000777 0000000 0000000 00000000000 14745476625 033725 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgf ustar root root input_libraries/PHENOLICSDB.mgf 0000777 0000000 0000000 00000000000 14745476625 031061 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgf ustar root root input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14745476625 035643 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf ustar root root input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf 0000777 0000000 0000000 00000000000 14745476625 037047 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf ustar root root input_libraries/SUMNER.mgf 0000777 0000000 0000000 00000000000 14745476625 027617 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf 0000777 0000000 0000000 00000000000 14745476625 035001 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf 0000777 0000000 0000000 00000000000 14745476625 034415 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgf ustar root root input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf 0000777 0000000 0000000 00000000000 14745476625 036775 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14745476625 040227 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf ustar root root input_libraries/MMV_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14745476625 031537 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgf ustar root root input_libraries/CMMC-FOOD-BIOMARKERS.mgf 0000777 0000000 0000000 00000000000 14745476625 033375 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-FOOD-BIOMARKERS.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf 0000777 0000000 0000000 00000000000 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/data/nf_data/useruploads/xat007/YJS/250125/KF1601_Comparative/250127_Compa_iimn_gnps_edges_msannotation.csv input_supplemental_edges/250127_Compa_iimn_gnps_edges_msannotation.csv 0000777 0000000 0000000 00000000000 14745476625 046532 2/data/nf_data/useruploads/xat007/YJS/250125/KF1601_Comparative/250127_Compa_iimn_gnps_edges_msannotaustar root root inputfeatures/ 0000755 0000000 0000000 00000000000 14745476625 012476 5 ustar root root inputfeatures/250127_Compa_iimn_gnps_quant.csv 0000777 0000000 0000000 00000000000 14745476625 040533 2/data/nf_data/useruploads/xat007/YJS/250125/KF1601_Comparative/250127_Compa_iimn_gnps_quant.csv ustar root root inputspectra/ 0000755 0000000 0000000 00000000000 14745476625 012321 5 ustar root root inputspectra/250127_Compa_iimn_gnps.mgf 0000777 0000000 0000000 00000000000 14745476625 035672 2/data/nf_data/useruploads/xat007/YJS/250125/KF1601_Comparative/250127_Compa_iimn_gnps.mgf ustar root root job_dag.html 0000644 0000000 0000000 00000022174 14745477766 012070 0 ustar root root
Nextflow Cytoscape.js with Dagre
Nextflow Cytoscape.js with Dagre
job_parameters.yaml 0000644 0000000 0000000 00000003113 14745476626 013460 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: 9dab83665a6f4172acc7413a4c522788
OMETAUSER: xat007
create_time: 2025-01-26 10:25:32 PST-0800
description: KF1601_Comparative_FBMN_test_re_2
featurefindingtool: MZMINE
fragment_tolerance: '0.02'
input_libraries: /data/nf_data/server/nf_tasks/9dab83665a6f4172acc7413a4c522788/input_libraries
input_raw_spectra: /data/nf_data/server/nf_tasks/9dab83665a6f4172acc7413a4c522788/input_raw_spectra
input_supplemental_edges: /data/nf_data/server/nf_tasks/9dab83665a6f4172acc7413a4c522788/input_supplemental_edges
inputfeatures: /data/nf_data/server/nf_tasks/9dab83665a6f4172acc7413a4c522788/inputfeatures/250127_Compa_iimn_gnps_quant.csv
inputspectra: /data/nf_data/server/nf_tasks/9dab83665a6f4172acc7413a4c522788/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: /data/nf_data/server/nf_tasks/9dab83665a6f4172acc7413a4c522788/metadata_filename/Metadata_KF1601_Comparative.txt
networking_max_shift: '1999'
networking_min_cosine: '0.5'
networking_min_matched_peaks: '6'
normalization: None
pm_tolerance: '0.02'
precursor_filter: '1'
publishdir: /data/nf_data/server/nf_tasks/9dab83665a6f4172acc7413a4c522788
task: 9dab83665a6f4172acc7413a4c522788
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 00013741101 14745477766 012652 0 ustar root root
[reverent_hilbert] Nextflow Workflow Report
Nextflow Report
Nextflow workflow report
[reverent_hilbert]
Workflow execution completed successfully!
Run times
26-Jan-2025 18:25:46 - 26-Jan-2025 18:35:39
( duration: 9m 53s )
143 succeeded
0 cached
0 ignored
0 failed
Nextflow command
nextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/9dab83665a6f4172acc7413a4c522788/job_parameters.yaml -w /data/nf_data/server/nf_work/9dab83665a6f4172acc7413a4c522788 -with-report /data/nf_data/server/nf_tasks/9dab83665a6f4172acc7413a4c522788/job_report.html -with-timeline /data/nf_data/server/nf_tasks/9dab83665a6f4172acc7413a4c522788/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/9dab83665a6f4172acc7413a4c522788/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/9dab83665a6f4172acc7413a4c522788' -c /app/launchserver/nextflow.config
CPU-Hours
0.9
Launch directory
/data/nf_data/server/nf_tasks/9dab83665a6f4172acc7413a4c522788
Work directory
/data/nf_data/server/nf_work/9dab83665a6f4172acc7413a4c522788
Project directory
/app/workflows_user/feature_based_molecular_networking_workflow
Script name
nf_workflow.nf
Script ID
b2294b5da7da718e7287b0a5638fc910
Workflow session
4dbeae84-45bc-4b63-88ae-80e49662026b
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 00001100223 14745477766 013134 0 ustar root root
Processes execution timeline
Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)
metadata_filename/ 0000755 0000000 0000000 00000000000 14745476625 013220 5 ustar root root metadata_filename/Metadata_KF1601_Comparative.txt 0000777 0000000 0000000 00000000000 14745476625 040745 2/data/nf_data/useruploads/xat007/YJS/250125/KF1601_Comparative/Metadata_KF1601_Comparative.txt ustar root root nextflow_stdout.log 0000644 0000000 0000000 00000374354 14745477767 013603 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` [reverent_hilbert] - revision: b2294b5da7
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executor > local (138)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
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[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
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[- ] process > librarymergeResults -
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[- ] process > librarygetGNPSAnnotations -
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (138)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
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[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
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[- ] process > librarymergeResults -
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[- ] process > librarygetGNPSAnnotations -
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[- ] process > filterNetwork -
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (138)
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[- ] process > librarygetGNPSAnnotations -
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (138)
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[- ] process > librarymergeResults -
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[- ] process > librarygetGNPSAnnotations -
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[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[- ] process > filterNetwork -
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
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executor > local (139)
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[- ] process > librarymergeResults -
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[- ] process > librarygetGNPSAnnotations -
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[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [ 0%] 0 of 1
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
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executor > local (139)
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[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
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[- ] process > librarymergeResults -
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[- ] process > librarygetGNPSAnnotations -
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[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [ 0%] 0 of 1
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
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executor > local (139)
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[- ] process > librarymergeResults -
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[- ] process > librarygetGNPSAnnotations -
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[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [ 0%] 0 of 1
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
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executor > local (139)
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[- ] process > librarymergeResults -
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[- ] process > librarygetGNPSAnnotations -
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[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [ 0%] 0 of 1
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
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executor > local (139)
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[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
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[- ] process > librarygetGNPSAnnotations -
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[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [ 0%] 0 of 1
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
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executor > local (139)
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[- ] process > librarygetGNPSAnnotations -
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[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [ 0%] 0 of 1
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[- ] process > enrichClusterSummary -
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executor > local (139)
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[- ] process > librarygetGNPSAnnotations -
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[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
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[- ] process > enrichClusterSummary -
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executor > local (139)
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[- ] process > librarygetGNPSAnnotations -
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[- ] process > createNetworkGraphML -
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executor > local (139)
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[- ] process > librarygetGNPSAnnotations -
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[5a/b11c79] process > filterNetwork (1) [ 0%] 0 of 1
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executor > local (139)
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[- ] process > librarygetGNPSAnnotations -
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executor > local (139)
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[- ] process > librarygetGNPSAnnotations -
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executor > local (139)
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executor > local (139)
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executor > local (139)
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executor > local (139)
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executor > local (139)
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executor > local (139)
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[- ] process > librarygetGNPSAnnotations -
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executor > local (139)
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[- ] process > createNetworkGraphML -
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executor > local (139)
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[c3/d5e608] process > librarySearchData (53) [ 58%] 38 of 65
[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [ 0%] 0 of 1
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[c3/d5e608] process > librarySearchData (53) [ 58%] 38 of 65
[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
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[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[a3/b91aa7] process > librarySearchData (36) [ 63%] 41 of 65
[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[49/a9578b] process > librarySearchData (21) [ 64%] 42 of 65
[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[24/d2e042] process > librarySearchData (55) [ 66%] 43 of 65
[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[e5/b2d5a5] process > librarySearchData (10) [ 69%] 45 of 65
[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[da/4a81a7] process > librarySearchData (11) [ 70%] 46 of 65
[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
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[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
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[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[5f/435a34] process > librarySearchData (4) [ 75%] 49 of 65
[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
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[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[59/b6a0f3] process > librarySearchData (17) [ 78%] 51 of 65
[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[06/f9bf3f] process > librarySearchData (56) [ 80%] 52 of 65
[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[6d/445435] process > librarySearchData (18) [ 81%] 53 of 65
[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
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[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
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[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
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[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[d8/355a7d] process > librarySearchData (62) [ 84%] 55 of 65
[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
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[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
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[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
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[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
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[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[c5/e7adde] process > librarySearchData (19) [ 87%] 57 of 65
[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
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[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
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[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[03/299c0a] process > librarySearchData (9) [ 89%] 58 of 65
[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
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[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[12/29796a] process > librarySearchData (58) [ 90%] 59 of 65
[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
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[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[75/3ff5e4] process > librarySearchData (47) [ 92%] 60 of 65
[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
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[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[3f/9fde91] process > librarySearchData (24) [ 93%] 61 of 65
[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[d4/425981] process > librarySearchData (3) [ 95%] 62 of 65
[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[14/32a53c] process > librarySearchData (16) [ 96%] 63 of 65
[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[25/2b45bf] process > librarySearchData (22) [ 98%] 64 of 65
[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[32/6b0182] process > librarySearchData (23) [100%] 65 of 65 ✔
[- ] process > librarymergeResults -
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[32/6b0182] process > librarySearchData (23) [100%] 65 of 65 ✔
[- ] process > librarymergeResults [ 0%] 0 of 1
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (140)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[32/6b0182] process > librarySearchData (23) [100%] 65 of 65 ✔
[0c/b14753] process > librarymergeResults [ 0%] 0 of 1
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[- ] process > librarygetGNPSAnnotations -
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[32/6b0182] process > librarySearchData (23) [100%] 65 of 65 ✔
[0c/b14753] process > librarymergeResults [100%] 1 of 1 ✔
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[81/8136a7] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (142)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[32/6b0182] process > librarySearchData (23) [100%] 65 of 65 ✔
[0c/b14753] process > librarymergeResults [100%] 1 of 1 ✔
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[81/8136a7] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[a3/e10788] process > enrichClusterSummary (1) [ 0%] 0 of 1
[- ] process > createNetworkGraphML -
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (143)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[32/6b0182] process > librarySearchData (23) [100%] 65 of 65 ✔
[0c/b14753] process > librarymergeResults [100%] 1 of 1 ✔
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[81/8136a7] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[a3/e10788] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[be/be914c] process > createNetworkGraphML (1) [ 0%] 0 of 1
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (143)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[32/6b0182] process > librarySearchData (23) [100%] 65 of 65 ✔
[0c/b14753] process > librarymergeResults [100%] 1 of 1 ✔
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[81/8136a7] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[a3/e10788] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[be/be914c] process > createNetworkGraphML (1) [100%] 1 of 1
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (143)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[32/6b0182] process > librarySearchData (23) [100%] 65 of 65 ✔
[0c/b14753] process > librarymergeResults [100%] 1 of 1 ✔
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[81/8136a7] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[a3/e10788] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[be/be914c] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (143)
[0d/aa11e8] process > filesummary (1) [100%] 1 of 1 ✔
[85/fc8ce2] process > quantification_table_reform... [100%] 1 of 1 ✔
[f3/d24c11] process > filter_spectra (1) [100%] 1 of 1 ✔
[32/6b0182] process > librarySearchData (23) [100%] 65 of 65 ✔
[0c/b14753] process > librarymergeResults [100%] 1 of 1 ✔
[9c/090bf2] process > summaryLibrary (19) [100%] 65 of 65 ✔
[81/8136a7] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[93/010497] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[2c/ab0a3b] process > calculatePairs (1) [100%] 1 of 1 ✔
[5a/b11c79] process > filterNetwork (1) [100%] 1 of 1 ✔
[08/bf3296] process > createMetadataFile [100%] 1 of 1 ✔
[a2/bdef18] process > calculateGroupings (1) [100%] 1 of 1 ✔
[a3/e10788] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[be/be914c] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
[8e/dbd4bb] process > createTallRawData (1) [100%] 1 of 1 ✔
Completed at: 26-Jan-2025 18:35:41
Duration : 9m 54s
CPU hours : 0.9
Succeeded : 143
nf_cmd.sh 0000644 0000000 0000000 00000001201 14745476626 011355 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/9dab83665a6f4172acc7413a4c522788/job_parameters.yaml -w /data/nf_data/server/nf_work/9dab83665a6f4172acc7413a4c522788 -with-report /data/nf_data/server/nf_tasks/9dab83665a6f4172acc7413a4c522788/job_report.html -with-timeline /data/nf_data/server/nf_tasks/9dab83665a6f4172acc7413a4c522788/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/9dab83665a6f4172acc7413a4c522788/job_dag.html -with-weblog http://localhost:4000/nf_weblog/9dab83665a6f4172acc7413a4c522788 -c /app/launchserver/nextflow.config nf_output/ 0000755 0000000 0000000 00000000000 14745477750 011623 5 ustar root root nf_output/networking/ 0000755 0000000 0000000 00000000000 14745477764 014017 5 ustar root root nf_output/networking/filtered_pairs.tsv 0000644 0000000 0000000 00000046360 14745476741 017554 0 ustar root root CLUSTERID1 CLUSTERID2 ComponentIndex Cosine DeltaMZ
1758 2271 1 0.5977 2.008
2225 2271 1 0.7927 2.004
2271 2434 1 0.5255 75.964
2271 4486 1 0.5429 75.967
1838 5018 1 0.896 -5.995
2249 5018 1 0.9042 -2.025
2436 5018 1 0.967 -5.996
3483 5018 1 0.9734 -2.025
4486 5018 1 0.907 -42.019
4789 5018 1 0.8759 -36.029
1708 1859 1 0.8701 -2.021
1859 2170 1 0.8973 2.022
1859 2249 1 0.9252 18.017
1859 2635 1 0.8603 -21.977
1859 2991 1 0.8922 36.026
1859 3218 1 0.8232 76.019
1859 3422 1 0.8968 36.025
1390 1745 1 0.5194 96.033
1624 1745 1 0.6157 -218.992
1658 1745 1 0.5008 96.033
1745 2244 1 0.7929 -66.023
1745 2316 1 0.5521 207.100
1745 2340 1 0.5719 255.013
1745 2454 1 0.5307 222.087
1745 2496 1 0.6687 -94.018
1745 2565 1 0.5489 -65.033
1745 2636 1 0.5583 -80.041
1553 1738 1 0.7981 -20.023
1580 1738 1 0.77 31.974
1592 1738 1 0.801 -4.045
1738 1741 1 0.7987 18.008
1738 1934 1 0.7869 4.046
1738 1940 1 0.763 -31.975
1738 1988 1 0.9016 36.017
1738 2666 1 0.8231 18.011
1738 2947 1 0.798 39.999
1738 3421 1 0.7767 40.003
1464 1741 1 0.7811 -18.017
1556 1741 1 0.7211 15.982
1741 1937 1 0.7594 -15.975
1741 1988 1 0.8101 18.009
1741 2048 1 0.7512 0.000
1741 2162 1 0.7783 -15.980
1741 2981 1 0.752 34.008
1741 3421 1 0.7736 21.995
1390 1403 1 0.5 -15.995
1403 1624 1 0.6028 331.019
1403 1658 1 0.6932 15.995
1305 4486 1 0.8196 10.035
2436 4486 1 0.93 36.023
3483 4486 1 0.8946 39.994
1553 1739 1 0.7652 15.995
1592 1739 1 0.6638 31.973
1739 1936 1 0.726 -49.983
1739 2076 1 0.7088 -36.018
1739 2947 1 0.727 3.980
1739 3702 1 0.7824 -2.014
1613 4789 1 0.9474 49.999
1833 4789 1 0.8636 12.023
1985 4789 1 0.94 73.999
1987 4789 1 0.9526 52.018
2170 4789 1 0.8941 49.999
2173 4789 1 0.903 28.018
2852 4789 1 0.933 34.004
4787 4789 1 0.9623 36.028
4789 5745 1 0.9463 3.923
2244 2340 1 0.6214 321.036
2340 2364 1 0.5129 -333.035
2340 2454 1 0.5431 -32.926
2340 2496 1 0.6092 -349.031
2340 2565 1 0.6088 -320.046
2340 2636 1 0.6081 -335.054
3284 3433 1 0.76 46.052
3284 3704 1 0.7495 48.073
3284 3983 1 0.9348 46.053
3284 4622 1 0.7393 46.055
1553 1592 1 0.7417 -15.978
1592 2947 1 0.7421 35.954
2666 3421 1 0.8193 21.992
3421 3702 1 0.7857 -5.999
3421 5158 1 0.8015 -75.982
1708 2991 1 0.9265 34.004
2170 2991 1 0.9708 34.004
2249 2991 1 0.9622 18.008
2635 2991 1 0.8805 58.003
2991 3004 1 0.9078 -60.021
2991 3422 1 0.9867 -0.000
2023 2434 1 0.6883 21.983
1556 2665 1 0.7838 33.994
2162 2665 1 0.7318 33.991
2665 2666 1 0.7554 -18.008
2665 2947 1 0.7209 3.980
2665 2948 1 0.7257 57.030
2665 3702 1 0.808 -2.015
2581 2635 1 0.8218 -23.999
2581 5096 1 0.9303 -173.067
2948 3424 1 0.6861 -0.002
1934 2889 1 0.7583 -2.013
2709 2889 1 0.8766 0.000
2889 2896 1 0.8237 -18.015
2889 3497 1 0.7509 31.974
2889 3711 1 0.7131 13.963
1464 2981 1 0.7803 15.992
1937 2981 1 0.7579 49.983
1988 2981 1 0.8905 15.999
2162 2981 1 0.7395 49.988
2981 3497 1 0.7449 -18.008
1390 2636 1 0.5648 15.991
2175 2636 1 0.6201 -317.046
2244 2636 1 0.8089 -14.019
2364 2636 1 0.6215 -2.019
2365 2636 1 0.6202 15.990
2454 2636 1 0.6158 -302.128
2496 2636 1 0.7081 13.977
2565 2636 1 0.7899 -15.008
1904 2666 1 0.7848 -17.941
1512 1934 1 0.7698 0.002
1556 1934 1 0.7951 2.021
1580 1934 1 0.8288 36.020
1934 1936 1 0.8156 -18.011
1934 1937 1 0.8231 -2.013
1934 1940 1 0.8483 -36.021
1934 2162 1 0.7509 -2.018
1934 2666 1 0.8013 13.965
2175 2244 1 0.5913 -303.027
2175 2316 1 0.6111 -29.904
2175 2434 1 0.5917 -2.017
2175 2454 1 0.5035 -14.918
2175 2565 1 0.6106 -302.037
1390 2244 1 0.6033 30.010
2244 2316 1 0.5657 273.123
2244 2364 1 0.6006 -12.000
2244 2454 1 0.5785 288.110
2244 2496 1 0.7354 -27.995
2244 2565 1 0.7809 0.990
1512 2666 1 0.7821 13.967
1936 2666 1 0.7556 31.976
1937 2666 1 0.8387 15.978
2076 2666 1 0.7697 18.011
1613 4787 1 0.9622 13.971
1833 4787 1 0.8888 -24.005
1985 4787 1 0.9265 37.971
1987 4787 1 0.9679 15.990
2170 4787 1 0.8985 13.971
2173 4787 1 0.9404 -8.010
2249 4787 1 0.8858 -2.025
2852 4787 1 0.9551 -2.024
4787 5745 1 0.9585 39.952
3184 4622 1 0.7797 -2.015
3983 4622 1 0.8118 0.003
2364 2365 1 0.8697 -18.008
2365 2565 1 0.5545 30.998
1464 4915 1 0.8372 -96.006
4915 4962 1 0.8752 24.002
4915 5096 1 0.8873 0.001
4915 5158 1 0.9592 24.002
4915 5535 1 0.8908 -2.015
4915 10643 1 0.767 -101.239
1717 2647 1 0.8516 -60.023
1717 2852 1 0.8753 -42.006
1717 3014 1 0.8193 -5.987
1717 3704 1 0.8765 0.007
1717 3983 1 0.798 -2.014
1936 2896 1 0.7107 -2.017
2709 2896 1 0.8268 -18.015
2896 3497 1 0.8416 49.989
2896 3702 1 0.8125 49.986
1624 2316 1 0.5261 -11.892
2316 2496 1 0.5448 -301.118
2316 2565 1 0.5593 -272.133
1838 3433 1 0.8631 36.022
3184 3433 1 0.8146 -2.018
3433 3983 1 0.7995 0.001
1532 1940 1 0.7876 15.997
1580 1940 1 0.7886 -0.001
1936 1940 1 0.7447 -18.010
1940 2947 1 0.7891 71.974
1658 2565 1 0.5395 31.000
2454 2565 1 0.6365 -287.120
2496 2565 1 0.6549 28.985
1613 1987 1 0.9791 -2.019
1985 1987 1 0.9371 21.980
1987 2170 1 0.8949 2.019
1987 2173 1 0.8826 24.000
1987 2852 1 0.96 18.014
1987 3004 1 0.8869 -23.998
1987 3422 1 0.8916 36.023
1987 5745 1 0.9624 55.942
2947 3506 1 0.7937 12.016
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1390 1624 1 0.5114 315.024
1390 1658 1 0.5536 0.000
1390 2313 1 0.6165 308.091
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1556 2076 1 0.7283 -2.025
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5158 10643 1 0.8245 -125.241
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MIN_MATCHED_PEAKS=6
TOLERANCE_PEAK=0.02
TOLERANCE_PM=0.02
PAIRS_MIN_COSINE=0.5
MAX_SHIFT=1999.0
INPUT_SPECTRA_MS2=spectra_filtered.mgf
IDX_START=0
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PC(14:0/18:1); [M+H]+ C40H79N1O8P1
nan
nan
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SM(d18:1/16:0); [M+H]+ C39H80N2O6P1
nan
nan
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PC(16:1/22:6); [M+H]+ C46H79N1O8P1
nan
nan
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PC(16:1/18:2); [M+H]+ C42H79N1O8P1
nan
nan
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14
Massbank:EQ369208 Nortriptyline|3-(5,6-dihydrodibenzo[2,1-b:2`,1`-f][7]annulen-11-ylidene)-N-methylpropan-1-amine
CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
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758.572
20.03
20.03
0
3
PC(16:1/18:1); [M+H]+ C42H81N1O8P1
nan
nan
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0.0
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10.85
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0
11
Massbank:EA290107 Citalopram|1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C)C
1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
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22.38
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0
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PC(16:0/22:5); [M+H]+ C46H83N1O8P1
nan
nan
458348.9114666667
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315914.66843666666
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15057.99145
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444772.605
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18.6
18.6
0
3
SM(d18:1/16:0); [M+H]+ C39H80N2O6P1
nan
nan
404309.59
660180.1864666665
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660180.1864666665
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27256.97366666667
780.5545
20.36
20.36
0
3
PC(18:2/18:3); [M+H]+ C44H79N1O8P1
nan
nan
372575.2833333333
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8
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PC(16:0/22:5); [M+H]+ C46H83N1O8P1
nan
nan
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SM(d18:1/16:0); [M+H]+ C39H80N2O6P1
nan
nan
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377.2298
12.95
12.95
0
1
17826.56
272106.42466666666
17826.56
272106.42466666666
144966.49233333336
0.0
29662.528333333332
0.0
650603.5333333333
44566.4
764.5273
21.35
21.35
0
2
395301.6171333334
517340.8024
395301.6171333334
517340.8024
456321.2097666666
660912.3936666666
1056399.5473333334
253119.59916666665
24763.212
286411.2966666667
792.5574
24.05
24.05
0
2
37416.060566666674
950.113082
37416.060566666674
950.113082
19183.08682433333
6482.286941666666
4471.41775
73986.72196166667
3985.1919
6989.815568333334
295.2216
14.72
14.72
0
1
419794.3782
409942.94213333336
419794.3782
409942.94213333336
414868.6601666667
52351.55766666666
100151.194
217859.975
1398845.508
305135.0661666667
744.5561
22.03
22.03
0
2
258757.00349333332
229764.81896
258757.00349333332
229764.81896
244260.91122666665
226518.32166666668
109941.47606666666
607241.7055666667
112094.10066666668
165508.95216666666
678.4375
18.21
18.21
0
3
193633.19066666663
71300.4378
193633.19066666663
71300.4378
132466.81423333334
135565.36083333334
82076.8175
49212.3
11269.707833333334
384209.885
756.5544
19.18
19.18
0
3
PC(16:1/18:2); [M+H]+ C42H79N1O8P1
nan
nan
442224.80066666665
367300.388
442224.80066666665
367300.388
404762.5943333333
158204.38833333334
310749.48666666663
204156.145
230542.285
1120160.6666666667
780.5544
23.64
23.64
0
3
PC(18:2/18:3); [M+H]+ C44H79N1O8P1
nan
nan
3978.493558666667
5227.70452
3978.493558666667
5227.70452
4603.099039333333
465.5233799999999
0.0
9341.322266666668
12834.116833333332
374.53271666666666
430.365
11.42
11.42
0
1
38111.63835999999
45633.27579333333
38111.63835999999
45633.27579333333
41872.457076666666
79904.22666666667
1472.4893333333337
16874.588383333332
75541.04083333333
35569.94016666667
498.2907
10.5
10.5
0
1
6259.00418
7066.324858666668
6259.00418
7066.324858666668
6662.664519333333
698.5522366666665
0.0
4634.8018833333335
27530.757166666663
449.21131
373.2705
14.21
14.21
0
1
69073.79633333333
266329.1138666666
69073.79633333333
266329.1138666666
167701.4551
92278.95483333334
40977.532
560459.4516666667
117315.995
27475.342
732.5671
18.63
18.63
0
3
PC(14:0/18:1); [M+H]+ C40H79N1O8P1
nan
nan
2422990.654666667
2167100.388
2422990.654666667
2167100.388
2295045.521333334
272514.0916666667
1366781.1
3308665.4683333333
4733031.766666667
1794235.18
758.572
19.84
19.84
0
3
PC(16:1/18:1); [M+H]+ C42H81N1O8P1
nan
nan
45255.19193333333
0.0
45255.19193333333
0.0
22627.595966666664
22667.144333333334
21671.426000000003
35269.302
17748.619333333332
15781.488166666668
626.2473
12.36
12.36
0
4
27955.075946666668
202.98323066666669
27955.075946666668
202.98323066666669
14079.029588666666
12007.169333333331
4683.192
33700.142
2444.782943333333
17559.861666666668
379.247
13.3
13.3
0
1
18692.653666666665
18439.145
18692.653666666665
18439.145
18565.89933333333
0.0
92829.49666666666
0.0
0.0
0.0
310.1439
12.28
12.28
0
1
374786.8239999999
181.75603
374786.8239999999
181.75603
187484.29001499995
153788.81333333332
255250.6667416667
112200.92666666668
93864.67
322316.3733333333
314.6345
12.14
12.14
0
1
16560.8558
0.0
16560.8558
0.0
8280.427900000002
6952.8545
6900.3876666666665
11881.006
8945.1595
6722.731833333334
314.6353
9.74
9.74
0
1
10571.530533333334
13390.671933333337
10571.530533333334
13390.671933333337
11981.101233333336
0.0
9771.216833333334
25618.2515
0.0
24516.037833333336
430.298
12.62
12.62
0
1
91856.6646
723.7492546666667
91856.6646
723.7492546666667
46290.20692733333
93141.46741666668
16821.8449
54348.708333333336
12731.457366666667
54407.55662
353.2304
10.96
10.96
0
1
11109.70978
14766.189113333336
11109.70978
14766.189113333336
12937.949446666667
0.0
8831.938066666668
39750.337
0.0
16107.472166666668
466.317
11.66
11.66
0
1
45360.5552
1804.7169153333332
45360.5552
1804.7169153333332
23582.636057666667
24257.600666666665
26171.37709833333
36032.28969
12871.332833333334
18580.58
355.2517
12.25
12.25
0
1
954127.7207333334
869730.6731066667
954127.7207333334
869730.6731066667
911929.19692
1257186.817
422072.4076
1309741.6308333334
1092652.9775
477992.1516666667
524.3716
16.44
16.44
0
3
1818.1937693333327
3241.53267
1818.1937693333327
3241.53267
2529.8632196666663
883.9050833333334
73.08505833333334
3358.540266666667
4577.818966666667
3755.966723333333
432.3801
11.77
11.77
0
1
551068.2552400001
276171.3457333333
551068.2552400001
276171.3457333333
413619.8004866667
9190.085
9015.002933333337
953820.39
1095189.485833333
884.0386666666667
716.5236
21.97
21.97
0
2
32972.8084
0.0
32972.8084
0.0
16486.404199999997
15914.803166666665
15738.014166666666
14734.698000000002
16859.736
19184.769666666667
611.258
12.45
12.45
0
4
875439.7253333334
1096334.486
875439.7253333334
1096334.486
985887.1056666666
698602.8733333334
843080.4916666666
1076896.11
1804080.616666667
506775.4366666667
496.3427
18.97
18.97
0
3
1201048.1693333334
124612.534
1201048.1693333334
124612.534
662830.3516666668
45278.65
146314.35666666666
2327126.743333333
743004.9433333334
52427.065
766.5374
20.43
20.43
0
2
21342.389722666667
22507.554816666667
21342.389722666667
22507.554816666667
21924.97226966667
467.7665816666667
60370.527
18094.2626
0.0
30692.30516666667
432.3093
14.37
14.37
0
1
43050.05411333334
45883.730976
43050.05411333334
45883.730976
44466.89254466667
85382.07433333334
1937.97484
14715.152716666666
84078.82400000001
36220.43683333333
462.2719
10.54
10.54
0
1
2531741.1666666665
11570.12552
2531741.1666666665
11570.12552
1271655.6460933334
1315328.24075
1290080.178916667
1304237.8396666667
1335986.7241666669
1112645.2469666663
306.6397
12.56
12.56
0
1
50224.47663999999
1124.904168
50224.47663999999
1124.904168
25674.690404
49095.668333333335
5437.0408
44109.14645
5740.27665
23991.31978666667
355.2519
12.56
12.56
0
1
15983.49751133333
18431.08632
15983.49751133333
18431.08632
17207.29191566667
2154.6921666666667
405.027345
12326.82
69589.67366666667
1560.2464
426.3183
13.18
13.18
0
1
622181.3137333334
453945.1226666668
622181.3137333334
453945.1226666668
538063.2182
2135218.393333333
339129.07866666664
36084.08533333333
23484.452666666668
156400.081
804.5546
24.04
24.04
0
3
PC(16:1/22:6); [M+H]+ C46H79N1O8P1
nan
nan
11711.311339999998
0.0
11711.311339999998
0.0
5855.655669999999
4993.242333333333
5218.817166666667
4667.760333333333
1841.98035
12556.478166666668
548.224
10.61
10.61
0
4
40691.631733333335
41.520616
40691.631733333335
41.520616
20366.576174666665
0.0
88732.21666666666
103.80154
12996.862666666668
0.0
355.2518
11.39
11.39
0
1
52841.72445333333
31351.365186666662
52841.72445333333
31351.365186666662
42096.54482
590.7257333333333
185.95208333333332
52367.782933333336
154529.08368333333
2809.179666666667
524.3675
13.97
13.97
0
3
91934.88546666667
193052.76373333333
91934.88546666667
193052.76373333333
142493.8246
114415.71733333332
49620.91233333333
262177.89883333334
146328.08666666667
139926.50783333334
998.2919
23.96
23.96
0
5
488154.26466666657
482487.27533333335
488154.26466666657
482487.27533333335
485320.7700000001
566405.1433333334
592684.8633333334
270010.8466666667
395777.13333333336
601725.8633333334
808.5841
24.04
24.04
0
3
PC(16:0/22:5); [M+H]+ C46H83N1O8P1
nan
nan
212552.4834666667
724640.9045333334
212552.4834666667
724640.9045333334
468596.694
340009.2596666667
316068.87816666666
1455090.09
141557.34166666667
90257.9005
744.5556
22.91
22.91
0
2
387941.8666666666
2134275.9545333334
387941.8666666666
2134275.9545333334
1261108.9105999998
279640.9166666667
3100383.533333333
853160.5
17054.653000000002
2055304.95
806.5702
21.17
21.17
0
3
PC(16:0/22:6); [M+H]+ C46H81N1O8P1
nan
nan
1890295.9206666665
864190.374
1890295.9206666665
864190.374
1377243.1473333335
4163208.85
1238069.846666667
286047.8466666666
0.0
1198889.1933333334
782.5712
24.64
24.64
0
3
Spectral Match to 1,2-Dilinoleoyl-sn-glycero-3-phosphocholine from NIST14
CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1
48624.14346666667
0.0
48624.14346666667
0.0
24312.07173333333
20734.147
20500.767666666667
54386.03583333333
4933.248166666667
21006.16
333.2641
12.25
12.25
0
1
6761.589613333333
0.0
6761.589613333333
0.0
3380.7948066666663
2138.9447833333334
3386.666333333333
3847.80875
3235.7101666666663
4294.844
644.2578
10.88
10.88
0
4
72715.81846666666
0.0
72715.81846666666
0.0
36357.909233333325
31746.371666666662
27554.50833333333
80337.21333333333
6995.877833333333
35155.575000000004
315.2538
11.24
11.24
0
1
155591.0888
1216.7312253333334
155591.0888
1216.7312253333334
78403.91001266666
22585.50239166667
46712.54871166666
204290.1534433333
22204.27855
96227.06696666668
297.2394
16.3
16.3
0
1
441447.6212666666
1370461.8637333333
441447.6212666666
1370461.8637333333
905954.7425
785936.29
2705509.5666666664
108591.778
33038.42783333333
896697.65
782.5693
19.9
19.9
0
3
Spectral Match to 1,2-Dilinoleoyl-sn-glycero-3-phosphocholine from NIST14
CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1
1816429.826666667
2005340.2493333332
1816429.826666667
2005340.2493333332
1910885.038
4925587.333333333
1717218.0
2884700.3666666667
26919.49
0.0
806.5672
20.33
20.33
0
3
Spectral Match to 1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC
InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33-/t44-/m1/s1
1314037.218666667
1159758.737
1314037.218666667
1159758.737
1236897.9778333334
2196898.7733333334
1412153.906666667
923849.23
8177.770833333333
1643410.2083333333
740.524
22.17
22.17
0
2
176908.16319999998
3487.7087506666667
176908.16319999998
3487.7087506666667
90197.93597533334
133402.64493333333
42056.766833333335
141362.5329433333
42953.01516666666
91214.72
319.2263
13.27
13.27
0
1
96043.115
535454.0271133332
96043.115
535454.0271133332
315748.57105666667
406557.83783333335
428850.4466666667
511845.0173333334
38554.14028333333
192935.4131666667
703.5772
18.06
18.06
0
3
SM(d18:1/16:0); [M+H]+ C39H80N2O6P1
nan
nan
1932.473332666667
2254.4182126666665
1932.473332666667
2254.4182126666665
2093.4457726666665
372.8051216666666
8208.297283333333
888.5307766666668
756.8911333333332
240.70454833333332
233.1408
11.84
11.84
0
14
48022.05193333334
177.61470266666666
48022.05193333334
177.61470266666666
24099.833318
11344.984153333333
23560.587836666666
51505.49990333334
13878.313696666664
20209.781
297.2421
15.31
15.31
0
1
569687.6954
14807.8682
569687.6954
14807.8682
292247.7818
20570.452166666662
44147.03166666667
76877.90500000001
1298847.5
20796.020166666665
732.5659
20.38
20.38
0
3
PC(14:0/18:1); [M+H]+ C40H79N1O8P1
nan
nan
325896.88906666666
7491.431733333333
325896.88906666666
7491.431733333333
166694.1604
0.0
3740.056
823065.9016666667
6664.844333333333
0.0
740.5227
22.64
22.64
0
2
617812.3580000001
149778.03679999997
617812.3580000001
149778.03679999997
383795.1974
1445187.0833333333
102174.11883333333
67485.48666666666
9935.9265
294193.37166666664
807.5734
19.47
19.47
0
3
1031316.2333333332
122178.12934
1031316.2333333332
122178.12934
576747.1813366667
0.0
0.0
1868862.1628333328
894078.9105166667
120794.83333333331
764.5273
20.85
20.85
0
2
1661599.326666667
15775.98988
1661599.326666667
15775.98988
838687.6582733335
883069.8782333332
877740.8201166667
885873.4816666666
844642.1011666668
702112.0101833334
612.2679
12.56
12.56
0
4
85832.1478
666781.2569999999
85832.1478
666781.2569999999
376306.7024
314519.74666666664
487294.0533333333
554239.49
125013.77583333332
400466.4461666666
790.5541
22.99
22.99
0
2
197638.819908
42533.10561333333
197638.819908
42533.10561333333
120085.96276066666
3575.209566666667
2110.812386666667
164586.25836666665
425946.19005
4211.343433333333
924.2725
21.7
21.7
0
5
69157.2626
0.0
69157.2626
0.0
34578.6313
27076.353166666668
47158.57000000001
19620.6445
16328.479833333333
62709.109
305.6303
12.14
12.14
0
1
84165.79666666668
1167.4925666666668
84165.79666666668
1167.4925666666668
42666.64461666667
16540.744300000002
39731.63868333333
44151.02998333333
61304.78333333333
51605.026783333335
353.2303
11.74
11.74
0
1
76498.9264
1411.6404240000002
76498.9264
1411.6404240000002
38955.283412
82597.92408333333
5667.811000000001
61967.89981666666
4253.551866666667
40289.23029333333
319.2264
11.55
11.55
0
1
65329.66106666667
0.0
65329.66106666667
0.0
32664.830533333337
33972.495
8335.513666666668
79209.80833333333
6499.829666666667
35306.506
295.2285
10.97
10.97
0
1
604499.6951333334
15019.2554
604499.6951333334
15019.2554
309759.4752666667
142335.67666666667
1263562.0833333333
79467.605
35389.13133333333
28042.88
768.5539
21.71
21.71
0
2
20590.23513333333
28117.920733333336
20590.23513333333
28117.920733333336
24354.07793333333
0.0
12514.571000000002
85229.414
0.0
24026.404666666665
448.309
11.63
11.63
0
1
513.7460266666667
251381.3388
513.7460266666667
251381.3388
125947.54241333334
0.0
11389.844166666668
0.0
617463.0164
884.8515000000001
716.5239
22.18
22.18
0
2
916853.7433333334
595257.9399999998
916853.7433333334
595257.9399999998
756055.8416666667
519025.44
359724.70166666666
408243.77333333326
647089.8233333334
1846195.47
787.6059
20.06
20.06
0
3
556855.2039333334
531135.0531333335
556855.2039333334
531135.0531333335
543995.1285333332
1440197.5333333332
1208111.8421666666
37372.22183333334
34294.045333333335
0.0
768.5533
21.29
21.29
0
2
323043.5296666667
123909.35813333331
323043.5296666667
123909.35813333331
223476.4439
152940.23166666666
62533.538
759578.2083333334
115855.4475
26474.794
732.5633
19.29
19.29
0
3
PC(14:0/18:1); [M+H]+ C40H79N1O8P1
nan
nan
69946.85578000001
332.53848466666665
69946.85578000001
332.53848466666665
35139.697132333335
119733.64698333334
4171.294
164.49783333333335
3202.2471433333326
48426.79970166667
337.2343
11.9
11.9
0
1
59112.58260000001
77136.86559999998
59112.58260000001
77136.86559999998
68124.72409999999
66633.34333333334
97542.34266666666
62945.53650000001
59686.58849999999
53815.8095
325.1306
12.01
12.01
0
1
21137.124266666666
14494.557093333333
21137.124266666666
14494.557093333333
17815.840679999998
0.0
15193.681733333333
37411.99816666667
0.0
36473.5235
448.3091
11.04
11.04
0
1
4590095.957533333
4445813.121
4590095.957533333
4445813.121
4517954.539266667
870432.7833333333
13376913.483333334
103113.38183333332
43714.33116666667
8195598.716666666
782.5697
20.09
20.09
0
3
Spectral Match to 1,2-Dilinoleoyl-sn-glycero-3-phosphocholine from NIST14
CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1
817697.3371999998
1392785.0746666668
817697.3371999998
1392785.0746666668
1105241.2059333334
682738.7299999999
922329.4833333332
1141568.5783333334
111729.60466666668
2667839.6333333333
806.5707
22.38
22.38
0
3
PC(16:0/22:6); [M+H]+ C46H81N1O8P1
nan
nan
124460.93624133334
308736.97608999995
124460.93624133334
308736.97608999995
216598.9561656667
16726.817469999998
241755.3436
224731.29221666665
138951.09715833332
460830.2303833333
536.1758
24.23
24.23
0
5
840847.4820333334
684799.42838
840847.4820333334
684799.42838
762823.4552066666
1388122.175
360439.5754166666
972684.3333333334
16026.734833333334
1076844.45745
716.5236
20.46
20.46
0
2
1264154.223866667
350313.51386666665
1264154.223866667
350313.51386666665
807233.8688666667
0.0
2699.0246666666667
1633301.2933333332
2396612.958
3556.068333333333
740.5239
22.99
22.99
0
2
214600.18729999996
437899.067
214600.18729999996
437899.067
326249.62715
428386.42483333335
351532.9043333333
449549.2788333333
217958.29941666665
183821.2283333333
371.1038
21.0
21.0
0
7
59646.321800000005
505593.0426
59646.321800000005
505593.0426
282619.6822
45962.000166666665
61289.97783333333
37031.903333333335
1204418.1988333336
64396.33083333333
744.5565
20.39
20.39
0
2
1240445.0606666668
2113867.624933333
1240445.0606666668
2113867.624933333
1677156.3427999998
2082957.3166666664
1542820.495
272460.3473333333
74939.65500000001
4412603.899999999
782.5698
22.03
22.03
0
3
PC(18:2/18:2); [M+H]+ C44H81N1O8P1
nan
nan
163084.28739999997
320553.54846666666
163084.28739999997
320553.54846666666
241818.91793333332
134464.085
133136.63183333332
224031.65916666668
569929.61
147532.60366666666
832.585
22.03
22.03
0
8
94635.73393333332
706.1746753333333
94635.73393333332
706.1746753333333
47670.954304333325
76845.06999999999
7959.7065
71749.42314833334
28593.60961666667
53206.96225666666
301.2159
13.3
13.3
0
1
0.0
20986.0734
0.0
20986.0734
10493.0367
0.0
0.0
0.0
0.0
52465.18350000001
238.1017
7.33
7.33
0
9
191256.4571333333
404253.0808666667
191256.4571333333
404253.0808666667
297754.76900000003
18221.003666666667
178361.11750000002
198112.24616666665
1087440.2948333332
6639.182833333332
730.5392
22.08
22.08
0
3
Spectral Match to 1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
148847.6812
2285.850602
148847.6812
2285.850602
75566.76590099999
55449.65115
85712.45868333335
120189.57965
47654.638933333335
68827.50108833333
339.2589
16.63
16.63
0
1
8790.798166666667
14184.66664
8790.798166666667
14184.66664
11487.732403333335
2637.00795
7031.508849999999
2985.84745
36232.951
8551.346766666667
353.2301
12.48
12.48
0
1
61563.81848200002
80123.59190000001
61563.81848200002
80123.59190000001
70843.705191
183312.98166666663
35944.098666666665
6307.349504999999
5083.160116666667
123570.936
464.2839
12.73
12.73
0
1
TAUROCHENODEOXYCHOLIC ACID
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
11474.603120000002
0.0
11474.603120000002
0.0
5737.301560000001
2818.6704833333333
8190.730833333334
2352.70565
2048.0741666666668
13276.326666666668
628.2636
11.47
11.47
0
4
65385.03433333334
1522.4683033333336
65385.03433333334
1522.4683033333336
33453.751318333336
13139.1088
29984.19123333333
77747.23948333332
15033.282408333333
31364.934666666668
339.2596
16.99
16.99
0
1
3812.814649333333
7041.343732
3812.814649333333
7041.343732
5427.079190666667
554.6631083333333
25556.380666666664
377.16946
338.789565
308.3931533333334
311.1523
10.74
10.74
0
11
2076488.8053333336
1305141.3086666667
2076488.8053333336
1305141.3086666667
1690815.0570000005
292190.055
2069269.3833333333
337662.0966666666
857139.2166666667
4897814.533333334
758.5726
19.57
19.57
0
3
PC(16:1/18:1); [M+H]+ C42H81N1O8P1
nan
nan
24981.83213333333
23064.025533333337
24981.83213333333
23064.025533333337
24022.92883333333
0.0
14106.145333333334
82090.01983333332
0.0
23918.479000000003
430.2997
11.59
11.59
0
1
17397.03786666667
0.0
17397.03786666667
0.0
8698.518933333333
5869.759000000001
6834.401333333332
13248.290666666666
10944.461333333333
6595.682333333333
314.6353
10.85
10.85
0
1
168770.878
358849.7488666668
168770.878
358849.7488666668
263810.31343333336
84947.60916666666
89729.91716666667
873944.4616666666
202920.564
67509.01516666666
744.5549
24.04
24.04
0
2
51600.9626
488.0391073333333
51600.9626
488.0391073333333
26044.500853666665
42107.96233333333
30360.06248333333
23115.627618333336
5072.3735
29566.478333333333
598.2548
11.91
11.91
0
4
207385.80734
616106.54618
207385.80734
616106.54618
411746.1767599999
4072.669383333333
500824.2088333333
1043812.5587666668
439183.75433333335
70837.69248333333
924.2728
22.0
22.0
0
5
13322.3769
22193.14834
13322.3769
22193.14834
17757.762620000005
40181.23633333334
6260.309633333333
2266.1921666666663
13059.287466666668
27021.787499999995
464.2836
13.08
13.08
0
1
180394.52320000005
0.0
180394.52320000005
0.0
90197.2616
78495.16666666667
72517.19166666667
197068.745
17736.489666666665
85168.715
333.2647
11.25
11.25
0
1
967390.0773333332
1143370.2814
967390.0773333332
1143370.2814
1055380.1793666666
1023458.93
2061647.9083333327
974751.8085
341936.4166666667
875105.8333333334
806.5709
24.65
24.65
0
3
24138.657200000005
23296.7144
24138.657200000005
23296.7144
23717.6858
20393.054333333333
23446.790666666668
20836.57633333333
31863.316333333336
22048.691333333336
343.2948
13.89
13.89
0
1
566019.6086666667
348973.79466666665
566019.6086666667
348973.79466666665
457496.7016666667
422739.4466666667
468450.99333333335
951794.59
277237.2833333333
167261.195
502.2962
17.23
17.23
0
1
281963.6802
339576.75033333333
281963.6802
339576.75033333333
310770.2152666666
112942.361
113418.34216666664
295637.5796666666
938663.7083333334
93189.08516666666
832.5834
23.62
23.62
0
8
117460.9335333333
123335.93006666664
117460.9335333333
123335.93006666664
120398.4318
20574.247333333336
133957.655
135898.545
84767.67166666666
226794.04
538.319
19.1
19.1
0
5
17971.796530666667
11339.256993333333
17971.796530666667
11339.256993333333
14655.526762
37.68949333333333
12426.993816666669
30602.397166666666
0.0
30210.553333333333
466.317
11.04
11.04
0
1
288308.66586666665
141.21944333333334
288308.66586666665
141.21944333333334
144224.942655
230586.25666666668
10645.335
292938.82491666666
31376.218358333328
155578.07833333334
355.2492
11.52
11.52
0
1
56129.96386666666
0.0
56129.96386666666
0.0
28064.981933333333
29241.51766666667
6431.741166666667
16634.6805
6147.624333333333
81869.346
277.2179
12.13
12.13
0
1
29054.98833333333
0.0
29054.98833333333
0.0
14527.494166666667
13989.779500000002
11128.5795
29094.038666666664
4168.904
14256.169166666668
297.2437
12.25
12.25
0
1
32418.15951333333
0.0
32418.15951333333
0.0
16209.079756666666
25291.215666666667
16517.883166666667
14294.8885
3095.24945
21846.162
299.6304
11.89
11.89
0
1
22504.846084666668
23733.685884
22504.846084666668
23733.685884
23119.26598433333
723.0227916666668
65555.25050000001
16940.157199999998
41.766596666666665
32336.132833333333
414.3019
14.36
14.36
0
1
966570.3330666668
463363.1889333333
966570.3330666668
463363.1889333333
714966.761
404329.9266666667
503522.225
82489.48166666666
1983100.0833333333
601392.0883333333
784.5825
20.12
20.12
0
3
PC(18:1/18:2); [M+H]+ C44H83N1O8P1
nan
nan
15614.443632
34393.2665
15614.443632
34393.2665
25003.855066
59030.09
6783.747766666667
2093.497946666667
16498.520950000002
40613.41866666667
482.2985
13.07
13.07
0
1
436147.6960000001
1080.83314
436147.6960000001
1080.83314
218614.26457
118406.299525
219187.34435833336
294713.61031333334
115187.03681666666
345577.0318366667
297.2408
16.11
16.11
0
1
362394.5601333333
62695.847466666666
362394.5601333333
62695.847466666666
212545.2038
52908.828166666666
85975.11266666667
514017.3233333333
321930.429
87894.32583333332
780.5548
19.83
19.83
0
3
PC(18:2/18:3); [M+H]+ C44H79N1O8P1
nan
nan
15500.60758266667
6841.351406666667
15500.60758266667
6841.351406666667
11170.97949466667
159.02199666666667
158.96324833333333
55389.203
0.0
147.70922833333336
430.2926
10.06
10.06
0
1
122214.32061133331
168236.18972666666
122214.32061133331
168236.18972666666
145225.255169
165.64418333333333
0.0
555063.4903833334
170751.58333666666
145.55794166666666
702.219
20.99
20.99
0
5
0.0
24970.08293333333
0.0
24970.08293333333
12485.041466666667
0.0
0.0
0.0
0.0
62425.20733333333
224.0948
6.98
6.98
0
9
131181.71846666664
173726.63860000003
131181.71846666664
173726.63860000003
152454.17853333332
124883.2065
170014.54200000002
115855.154
19974.66183333333
331543.32833333337
828.5503
23.64
23.64
0
8
401490.0333333333
400144.49333333335
401490.0333333333
400144.49333333335
400817.26333333337
0.0
0.0
1003725.0833333334
1000361.2333333334
0.0
764.5243
21.19
21.19
0
2
1548799.931
2657502.0365333334
1548799.931
2657502.0365333334
2103150.9837666666
2057191.2333333327
2381211.183333333
1996106.508
1412284.8
2668961.1941666664
764.5265
20.44
20.44
0
2
134113.154
138471.97749999998
134113.154
138471.97749999998
136292.56575
0.0
681384.1350000001
0.0
0.0
78.69375000000001
646.0331
16.26
16.26
0
17
MoNA:641325 SKF-33134A
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
122121.41506666668
0.0
122121.41506666668
0.0
61060.70753333333
54879.26933333333
57846.29666666667
82439.78833333333
60729.43266666666
49408.75066666667
626.2491
12.97
12.97
0
4
32739.08862666667
157214.70024
32739.08862666667
157214.70024
94976.89443333332
283.6782666666667
108961.55085
288799.5262833333
75865.0025
974.7142666666668
924.2729
24.1
24.1
0
5
8264.952216
7294.249808666666
8264.952216
7294.249808666666
7779.601012333333
121.52323333333334
38562.4185
0.0
214.06332833333337
0.0
276.161
7.1
7.1
0
14
8669.985226666666
6185.033416666667
8669.985226666666
6185.033416666667
7427.509321666667
5037.759666666667
19466.610566666663
6318.522166666667
987.156875
5327.497333333334
375.216
11.12
11.12
0
1
8095.8772
8627.267
8095.8772
8627.267
8361.5721
0.0
0.0
41807.8605
0.0
0.0
446.2935
10.43
10.43
0
1
177329.60233333329
56.12919066666667
177329.60233333329
56.12919066666667
88692.865762
20480.862500000003
49875.17250000001
184912.66452166668
11681.308645
176514.32064333334
353.23
10.67
10.67
0
1
17157.2999
20879.622420000007
17157.2999
20879.622420000007
19018.461160000003
35929.129166666666
1823.6493000000005
9673.2785
31447.116666666665
16219.132166666664
462.2706
11.43
11.43
0
1
29462.596266666667
1388.480408
29462.596266666667
1388.480408
15425.538337333332
15048.63523
14795.493823333332
17536.168416666667
17795.481666666667
11951.91255
299.1355
12.47
12.47
0
1
136855.80093333332
178959.72833333333
136855.80093333332
178959.72833333333
157907.7646333333
98242.66333333332
130497.805
156771.7225
305590.5416666666
98436.09066666669
496.3427
18.43
18.43
0
3
122938.444
294.3724
122938.444
294.3724
61616.40819999999
46737.55333333334
71651.99333333333
93369.87038333334
39427.7431
56894.88085
303.2308
16.63
16.63
0
1
105026.39702666666
240262.88482666668
105026.39702666666
240262.88482666668
172644.64092666667
187480.8544
180889.3622333333
243400.00866666663
129802.4005
121650.57883333332
371.1037
21.72
21.72
0
7
42907.44646666668
767.6695653333334
42907.44646666668
767.6695653333334
21837.558016000006
51974.25098333333
5663.235383333334
14251.776891666666
5518.557983333332
31779.96883833333
337.2347
12.93
12.93
0
1
459104.6630666666
369763.4766666666
459104.6630666666
369763.4766666666
414434.0698666667
386208.24333333335
500680.615
76038.461
567559.5850000001
541683.445
784.5815
24.64
24.64
0
3
PC(18:1/18:2); [M+H]+ C44H83N1O8P1
nan
nan
251089.21733333336
280350.572
251089.21733333336
280350.572
265719.89466666675
273727.295
257260.6183333333
300838.79
358822.0383333333
137950.73166666666
522.3583
19.7
19.7
0
3
Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
nan
nan
282141.26240000007
667941.1684000001
282141.26240000007
667941.1684000001
475041.2154
107548.125
1444437.4675
676288.0333333333
43751.217833333336
103181.23333333334
806.5669
20.06
20.06
0
3
Spectral Match to 1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC
InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33-/t44-/m1/s1
11494.788913333332
62229.99253066667
11494.788913333332
62229.99253066667
36862.390722
62019.89653666667
6010.62945
83301.56388999999
8033.786566666667
24946.077166666662
524.3692
13.7
13.7
0
3
541271.7490666666
351535.2780666667
541271.7490666666
351535.2780666667
446403.5135666668
113399.16933333334
13621.565166666667
78001.27433333333
1988195.0
38800.559
732.5657
20.12
20.12
0
3
PC(14:0/18:1); [M+H]+ C40H79N1O8P1
nan
nan
26548.371746666668
210319.61006666665
26548.371746666668
210319.61006666665
118433.99090666666
22903.522500000003
28480.361333333334
35757.85049999999
487979.87
17048.3502
730.5383
22.51
22.51
0
3
Spectral Match to 1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
16417.5354
0.0
16417.5354
0.0
8208.7677
6479.923083333334
7230.340166666666
10916.945333333337
9112.408833333331
7304.221083333333
628.2608
9.74
9.74
0
4
48050.75347333333
4227.9657
48050.75347333333
4227.9657
26139.35958666667
27370.891216666667
4630.195141666666
60751.28526666667
10458.270016666667
27486.156291666663
377.229
12.57
12.57
0
1
696661.5992666668
1409802.8971
696661.5992666668
1409802.8971
1053232.2481833333
1086543.3333333333
886662.9789999999
254480.50733333328
33701.32958333333
3004773.091666667
768.5576
20.34
20.34
0
2
PC(15:0/20:4); [M+H]+ C43H79N1O8P1
nan
nan
153808.94226666665
94467.11308666666
153808.94226666665
94467.11308666666
124138.02767666664
85296.16483333333
166892.10166666668
188670.65816666663
78985.77200000001
100845.44171666668
703.5765
24.73
24.73
0
3
SM(d18:1/16:0); [M+H]+ C39H80N2O6P1
nan
nan
284408.376
284634.2
284408.376
284634.2
284521.288
290788.92
404454.1233333333
256641.2466666667
245042.47666666663
225679.6733333333
320.1727
12.01
12.01
0
1
185487.59000000003
580.4927913333335
185487.59000000003
580.4927913333335
93034.04139566667
90299.31
76203.68735666666
123404.48516666668
71621.709455
103641.015
532.2322
11.06
11.06
0
4
332548.16000000003
262247.2597333333
332548.16000000003
262247.2597333333
297397.70986666664
343960.76166666666
127079.02933333332
665977.9999999999
162752.13833333334
187218.62
622.4081
19.58
19.58
0
3
215651.88706666665
172084.80120000002
215651.88706666665
172084.80120000002
193868.34413333333
144425.89333333334
282472.26166666666
259878.45
72271.994
210293.12166666667
502.2961
16.94
16.94
0
1
115744.46486666666
594143.3900666666
115744.46486666666
594143.3900666666
354943.9274666666
94001.07933333334
403355.7566666666
273886.52133333334
468131.1083333333
535345.1716666665
832.5849
22.36
22.36
0
8
22227.43496
25962.3296
22227.43496
25962.3296
24094.88228
0.0
30500.730333333337
8861.232399999999
0.0
81112.44866666668
432.3129
14.73
14.73
0
1
95528.65653333331
0.0
95528.65653333331
0.0
47764.32826666666
44598.22899999999
39102.12666666667
101896.96833333332
7437.2465
45787.07083333334
297.244
11.25
11.25
0
1
873031.4020000001
503615.6638666666
873031.4020000001
503615.6638666666
688323.5329333333
2128477.1333333333
1303594.999
3996.578333333333
1740.349
3808.605
764.5272
20.12
20.12
0
2
528938.6108666667
337976.87163333327
528938.6108666667
337976.87163333327
433457.74125
624961.5716666667
258917.48466666669
371046.0831666666
565887.1600833334
346476.4066666667
998.292
23.77
23.77
0
5
218520.084
0.0
218520.084
0.0
109260.042
22393.90633333333
49912.399333333335
231608.00333333333
24289.874333333337
218096.02666666664
331.2496
10.7
10.7
0
1
14971.40402
11843.951876
14971.40402
11843.951876
13407.677948
12620.910499999998
1410.5220233333332
39721.10183333333
8623.21255
4662.642833333333
462.2728
10.35
10.35
0
1
261940.14958866668
125046.56478
261940.14958866668
125046.56478
193493.3571843333
140270.07106666666
126472.44888333332
127952.92933333336
38139.728
534631.6086383333
703.5774
17.57
17.57
0
3
SM(d18:1/16:0); [M+H]+ C39H80N2O6P1
nan
nan
298575.83420000004
183019.3185333333
298575.83420000004
183019.3185333333
240797.57636666665
329778.965
171201.65166666667
59965.29666666667
30912.833500000004
612129.135
804.5544
23.65
23.65
0
3
PC(16:1/22:6); [M+H]+ C46H79N1O8P1
nan
nan
22115.124735999994
20323.220486666665
22115.124735999994
20323.220486666665
21219.17261133333
313.74882333333335
73321.83866666666
17544.125066666667
0.0
14916.150499999998
432.3107
13.23
13.23
0
1
141778.95493333333
215952.2783333333
141778.95493333333
215952.2783333333
178865.61663333332
257927.0933333333
273678.615
165355.41666666666
24790.3215
172576.6366666667
766.541
24.59
24.59
0
2
1091034.947733333
377162.64960000006
1091034.947733333
377162.64960000006
734098.7986666666
233859.48
541915.62
414753.541
44811.992333333335
2435153.36
806.5695
21.74
21.74
0
3
Spectral Match to 1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC
InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33-/t44-/m1/s1
770084.2876
93165.75733333334
770084.2876
93165.75733333334
431625.0224666667
41842.31116666666
78489.52500000001
69105.70833333333
1746921.6188333333
221765.949
744.5563
21.71
21.71
0
2
132219.84619999997
114334.32
132219.84619999997
114334.32
123277.08310000002
136160.435
96641.08866666666
228592.50833333333
80965.7745
74025.609
544.3433
17.42
17.42
0
3
131286.766
402429.63526666665
131286.766
402429.63526666665
266858.2006333333
273368.12499999994
586292.0951666667
269736.4883333333
30281.519666666663
174612.77500000002
756.5537
24.67
24.67
0
3
PC(16:1/18:2); [M+H]+ C42H79N1O8P1
nan
nan
2233.685533333333
2193.1815999999994
2233.685533333333
2193.1815999999994
2213.4335666666666
0.0
11067.167833333331
0.0
0.0
0.0
291.1658
7.09
7.09
0
14
479190.9359999999
949777.8189333336
479190.9359999999
949777.8189333336
714484.3774666669
606134.0756666666
1605542.65
584155.6466666666
262683.61166666663
513905.9033333333
780.5544
24.03
24.03
0
3
PC(18:2/18:3); [M+H]+ C44H79N1O8P1
nan
nan
262621.95390666666
300076.34042666666
262621.95390666666
300076.34042666666
281349.14716666663
218819.0805
1305.32205
172925.78716666668
1013695.5461166664
0.0
524.3713
16.54
16.54
0
3
23322.379333333334
16671.4126
23322.379333333334
16671.4126
19996.89596666666
0.0
18908.173666666666
29047.454500000003
0.0
52028.85166666668
430.2986
11.05
11.05
0
1
246190.88126666663
3541.343400666666
246190.88126666663
3541.343400666666
124866.11233366666
237897.41263333333
56397.16571833333
196311.4165
23420.535966666663
110304.03084999998
377.2297
11.53
11.53
0
1
338108.02106666664
334144.5396666667
338108.02106666664
334144.5396666667
336126.2803666667
441119.7333333333
188743.30333333332
649264.43
325821.605
75682.33016666667
544.3429
17.72
17.72
0
3
164071.1176666667
311182.6133333334
164071.1176666667
311182.6133333334
237626.8655
240246.7825
225703.77333333332
217926.445
225730.225
278527.1016666666
299.3074
18.05
18.05
0
1
581638.3233333334
299226.04206666665
581638.3233333334
299226.04206666665
440432.18270000006
135893.85916666666
416906.4266666667
942250.4333333336
475282.31666666665
231827.87766666667
526.2971
17.11
17.11
0
1
79443.8266466667
89038.51242
79443.8266466667
89038.51242
84241.16953333333
3483.030166666667
5551.389916666667
494.944
403113.85625
8562.627333333334
583.3286
15.91
15.91
0
6
6346.711133333332
0.0
6346.711133333332
0.0
3173.3555666666666
2264.393383333333
2765.943633333333
5919.012500000001
2078.5645833333333
2838.863733333333
322.6327
9.81
9.81
0
1
477553.84439333336
958302.1479133334
477553.84439333336
958302.1479133334
717927.9961533335
975068.1113833332
787315.3827833334
961249.9959166666
451387.74833333335
414618.74235
628.1992
20.97
20.97
0
5
483585.728
748067.3673333334
483585.728
748067.3673333334
615826.5476666668
414267.6716666667
312696.5933333334
553041.6466666667
610990.145
1188136.6816666666
787.6058
24.65
24.65
0
3
291031.2119426666
188410.40847333331
291031.2119426666
188410.40847333331
239720.81020799995
401272.6356
466715.93808333337
125768.12366666668
38051.111833333336
166796.24185666666
703.5775
17.23
17.23
0
3
SM(d18:1/16:0); [M+H]+ C39H80N2O6P1
nan
nan
344320.89333333337
118138.98441
344320.89333333337
118138.98441
231229.93887166667
0.0
1156112.4666666666
0.0
0.0
37.227691666666665
618.0024
15.51
15.51
0
17
24978.321306666665
46.867252666666666
24978.321306666665
46.867252666666666
12512.594279666666
5684.427166666667
3167.146923333333
47391.56083333333
2072.2536416666667
4247.582833333333
297.2426
14.18
14.18
0
1
44780.4041
19409.407544
44780.4041
19409.407544
32094.905822000004
90281.86210333332
36770.94891666667
157.74510666666666
283.73831666666666
32980.23466666667
524.3679
13.53
13.53
0
3
40.003
40
0.7767
0
3421
1738
1
Cosine
0.7767
21.995
21
0.7736
0
3421
1741
1
Cosine
0.7736
21.992
21
0.8193
0
3421
2666
1
Cosine
0.8193
-5.999
-5
0.7857
0
3421
3702
1
Cosine
0.7857
-75.982
-75
0.8015
0
3421
5158
1
Cosine
0.8015
0.0
0
0.0
0
3421
3424
1
MS1 annotation
[M-2H2O+H]+ [M+NH4]+ dm/z=53.0434
3.0
-0.004
0
0.9677
0
10577
8280
5
Cosine
0.9677
-74.017
-74
0.7557
0
10577
10547
5
Cosine
0.7557
-71.873
-71
0.7355
0
10577
6523
5
Cosine
0.7355
18.007
18
0.7397
0
10577
7935
5
Cosine
0.7397
4.034
4
0.9358
0
10420
8962
8
Cosine
0.9358
-0.001
0
0.9542
0
10420
9863
8
Cosine
0.9542
2.004
2
0.7927
0
2225
2271
1
Cosine
0.7927
0.004
0
0.5941
0
2225
1758
1
Cosine
0.5941
13.963
13
0.7131
0
3711
2889
1
Cosine
0.7131
13.963
13
0.713
0
3711
2709
1
Cosine
0.713
-4.027
-4
0.7404
0
3711
1553
1
Cosine
0.7404
-317.046
-317
0.6201
0
2175
2636
1
Cosine
0.6201
-303.027
-303
0.5913
0
2175
2244
1
Cosine
0.5913
-29.904
-29
0.6111
0
2175
2316
1
Cosine
0.6111
-2.017
-2
0.5917
0
2175
2434
1
Cosine
0.5917
-14.918
-14
0.5035
0
2175
2454
1
Cosine
0.5035
-302.037
-302
0.6106
0
2175
2565
1
Cosine
0.6106
0.0
0
0.0
0
2175
2170
1
MS1 annotation
[M-2H2O+H]+ [M+Na]+ dm/z=58.0040
8.0
-23.996
-23
0.9975
0
7223
7453
3
Cosine
0.9975
-27.014
-27
0.9977
0
7223
6686
3
Cosine
0.9977
-27.01
-27
0.9951
0
7223
6164
3
Cosine
0.9951
-27.011
-27
0.9969
0
7223
7167
3
Cosine
0.9969
-31.975
-31
0.763
0
1940
1738
1
Cosine
0.763
-36.021
-36
0.8483
0
1940
1934
1
Cosine
0.8483
15.997
15
0.7876
0
1940
1532
1
Cosine
0.7876
-0.001
0
0.7886
0
1940
1580
1
Cosine
0.7886
-18.01
-18
0.7447
0
1940
1936
1
Cosine
0.7447
71.974
71
0.7891
0
1940
2947
1
Cosine
0.7891
-0.002
0
0.9997
0
7167
6686
3
Cosine
0.9997
0.001
0
0.9983
0
7167
6164
3
Cosine
0.9983
2.026
2
0.9989
0
7167
8645
3
Cosine
0.9989
-26.006
-26
0.9979
0
7167
7381
3
Cosine
0.9979
0.0
0
0.9988
0
7167
7498
3
Cosine
0.9988
-28.989
-28
0.9953
0
7167
6601
3
Cosine
0.9953
-0.0
0
0.9973
0
7167
7677
3
Cosine
0.9973
2.027
2
0.9985
0
7167
9144
3
Cosine
0.9985
0.005
0
0.9968
0
7284
5472
3
Cosine
0.9968
-25.135
-25
0.9938
0
7284
5848
3
Cosine
0.9938
0.004
0
0.9949
0
7284
5824
3
Cosine
0.9949
0.003
0
0.9986
0
7284
6259
3
Cosine
0.9986
-0.004
0
0.995
0
7284
10858
3
Cosine
0.995
0.005
0
0.9981
0
7284
5134
3
Cosine
0.9981
0.003
0
0.9983
0
7284
6601
3
Cosine
0.9983
-0.0
0
0.9966
0
10289
8350
5
Cosine
0.9966
74.019
74
0.9931
0
10289
10093
5
Cosine
0.9931
-148.037
-148
0.9042
0
10289
9090
5
Cosine
0.9042
74.019
74
0.9701
0
10289
9089
5
Cosine
0.9701
-74.019
-74
0.9705
0
10289
10400
5
Cosine
0.9705
0.0
0
0.9953
0
10289
8554
5
Cosine
0.9953
-0.0
0
0.9957
0
10289
10558
5
Cosine
0.9957
-222.056
-222
0.8535
0
10289
8372
5
Cosine
0.8535
0.0
0
0.9963
0
10289
8069
5
Cosine
0.9963
-74.018
-74
0.9755
0
10289
9730
5
Cosine
0.9755
-0.001
0
0.965
0
4142
3842
6
Cosine
0.965
0.0
0
0.9318
0
4142
4391
6
Cosine
0.9318
4.029
4
0.9916
0
8959
8951
3
Cosine
0.9916
-4.029
-4
0.9888
0
8959
9860
3
Cosine
0.9888
24.0
24
0.9909
0
8959
9909
3
Cosine
0.9909
0.0
0
0.993
0
8959
9938
3
Cosine
0.993
0.0
0
0.9959
0
8959
10408
3
Cosine
0.9959
-4.029
-4
0.9933
0
8959
10452
3
Cosine
0.9933
-0.001
0
0.9981
0
8113
10832
3
Cosine
0.9981
0.001
0
0.9984
0
8113
6567
3
Cosine
0.9984
-26.017
-26
0.998
0
8113
8714
3
Cosine
0.998
-24.001
-24
0.9972
0
8113
10419
3
Cosine
0.9972
28.03
28
0.9972
0
8113
7430
3
Cosine
0.9972
-28.029
-28
0.9988
0
8113
10780
3
Cosine
0.9988
50.014
50
0.9975
0
8113
7356
3
Cosine
0.9975
26.016
26
0.9975
0
8113
7193
3
Cosine
0.9975
26.017
26
0.9976
0
8113
7391
3
Cosine
0.9976
-0.0
0
0.8685
0
8558
8818
2
Cosine
0.8685
-0.0
0
0.9538
0
8558
9433
2
Cosine
0.9538
24.003
24
0.8575
0
8558
7678
2
Cosine
0.8575
24.001
24
0.8704
0
8558
8083
2
Cosine
0.8704
24.004
24
0.8814
0
8558
7438
2
Cosine
0.8814
24.004
24
0.8814
0
8558
7865
2
Cosine
0.8814
24.004
24
0.8515
0
8558
8186
2
Cosine
0.8515
28.03
28
0.9044
0
8558
8366
2
Cosine
0.9044
-0.001
0
0.9611
0
8558
9019
2
Cosine
0.9611
0.001
0
0.9535
0
8558
9248
2
Cosine
0.9535
-15.975
-15
0.7594
0
1937
1741
1
Cosine
0.7594
49.983
49
0.7579
0
1937
2981
1
Cosine
0.7579
-2.013
-2
0.8231
0
1937
1934
1
Cosine
0.8231
15.978
15
0.8387
0
1937
2666
1
Cosine
0.8387
-0.005
0
0.8184
0
1937
2162
1
Cosine
0.8184
0.008
0
0.7945
0
1937
1556
1
Cosine
0.7945
-2.011
-2
0.8463
0
1937
1512
1
Cosine
0.8463
15.975
15
0.7733
0
1937
2048
1
Cosine
0.7733
33.984
33
0.8132
0
1937
1988
1
Cosine
0.8132
-2.033
-2
0.7755
0
1937
2076
1
Cosine
0.7755
-2.015
-2
0.8908
0
5535
4915
1
Cosine
0.8908
-99.224
-99
0.7421
0
5535
10643
1
Cosine
0.7421
-98.021
-98
0.8136
0
5535
1464
1
Cosine
0.8136
-26.017
-26
0.8342
0
5535
4962
1
Cosine
0.8342
-2.016
-2
0.8559
0
5535
5096
1
Cosine
0.8559
-26.017
-26
0.919
0
5535
5158
1
Cosine
0.919
57.03
57
0.7257
0
2948
2665
1
Cosine
0.7257
-0.002
0
0.6861
0
2948
3424
1
Cosine
0.6861
0.0
0
0.0
0
2948
2947
1
MS1 annotation
[M-2H2O+H]+ [M+NH4]+ dm/z=53.0502
5.0
-28.003
-28
0.9965
0
7370
6963
3
Cosine
0.9965
28.026
28
0.9943
0
7370
5848
3
Cosine
0.9943
-71.87
-71
0.7497
0
8280
6523
5
Cosine
0.7497
18.011
18
0.7504
0
8280
7935
5
Cosine
0.7504
74.013
74
0.8141
0
8280
10547
5
Cosine
0.8141
28.018
28
0.903
0
2173
4789
1
Cosine
0.903
-8.01
-8
0.9404
0
2173
4787
1
Cosine
0.9404
24.0
24
0.8826
0
2173
1987
1
Cosine
0.8826
21.981
21
0.8813
0
2173
1613
1
Cosine
0.8813
-5.986
-5
0.9041
0
2173
2852
1
Cosine
0.9041
0.0
0
0.0
0
2173
2170
1
MS1 annotation
[M+H]+ [M+Na]+ dm/z=21.9811
8.0
287.136
287
0.693
0
2222
1181
14
Cosine
0.693
-31.038
-31
0.7937
0
2222
2220
14
Cosine
0.7937
2.018
2
0.9983
0
7381
10832
3
Cosine
0.9983
-23.999
-23
0.9981
0
7381
10836
3
Cosine
0.9981
-26.009
-26
0.9978
0
7381
6686
3
Cosine
0.9978
28.033
28
0.998
0
7381
8645
3
Cosine
0.998
-23.998
-23
0.9981
0
7381
8714
3
Cosine
0.9981
0.0
0
0.9984
0
7381
7172
3
Cosine
0.9984
-23.998
-23
0.9984
0
7381
7391
3
Cosine
0.9984
26.006
26
0.9982
0
7381
7677
3
Cosine
0.9982
-26.009
-26
0.9978
0
7381
10780
3
Cosine
0.9978
-24.004
-24
0.8977
0
10682
8731
2
Cosine
0.8977
-0.001
0
0.9636
0
10682
10446
2
Cosine
0.9636
-2.004
-2
0.9444
0
10682
9436
2
Cosine
0.9444
-24.0
-24
0.8841
0
10682
7331
2
Cosine
0.8841
-28.031
-28
0.8327
0
10682
7865
2
Cosine
0.8327
-24.005
-24
0.8993
0
10682
8063
2
Cosine
0.8993
-28.034
-28
0.8286
0
10682
8083
2
Cosine
0.8286
-24.005
-24
0.8871
0
10682
8183
2
Cosine
0.8871
26.017
26
0.8532
0
10682
10752
2
Cosine
0.8532
-14.018
-14
0.8802
0
1656
1627
11
Cosine
0.8802
36.025
36
0.8968
0
3422
1859
1
Cosine
0.8968
-0.0
0
0.9867
0
3422
2991
1
Cosine
0.9867
36.023
36
0.8916
0
3422
1987
1
Cosine
0.8916
60.02
60
0.9105
0
3422
3004
1
Cosine
0.9105
34.003
34
0.889
0
3422
1613
1
Cosine
0.889
34.004
34
0.9325
0
3422
1708
1
Cosine
0.9325
34.004
34
0.9682
0
3422
2170
1
Cosine
0.9682
58.002
58
0.8983
0
3422
2635
1
Cosine
0.8983
19.919
19
0.8966
0
3422
5745
1
Cosine
0.8966
18.008
18
0.9653
0
3422
2249
1
Cosine
0.9653
-96.006
-96
0.8372
0
4915
1464
1
Cosine
0.8372
24.002
24
0.8752
0
4915
4962
1
Cosine
0.8752
0.001
0
0.8873
0
4915
5096
1
Cosine
0.8873
24.002
24
0.9592
0
4915
5158
1
Cosine
0.9592
-101.239
-101
0.767
0
4915
10643
1
Cosine
0.767
10.035
10
0.8196
0
1305
4486
1
Cosine
0.8196
0.003
0
0.9716
0
7331
8731
2
Cosine
0.9716
-23.999
-23
0.8748
0
7331
10446
2
Cosine
0.8748
0.005
0
0.9184
0
7331
8063
2
Cosine
0.9184
2.021
2
0.9032
0
7331
7359
2
Cosine
0.9032
2.017
2
0.896
0
7331
10752
2
Cosine
0.896
2.021
2
0.8489
0
7331
7654
2
Cosine
0.8489
0.005
0
0.9231
0
7331
8183
2
Cosine
0.9231
-0.0
0
0.9964
0
8951
10452
3
Cosine
0.9964
4.029
4
0.9934
0
8951
10408
3
Cosine
0.9934
28.03
28
0.9931
0
8951
9909
3
Cosine
0.9931
4.03
4
0.9866
0
8951
9938
3
Cosine
0.9866
-0.0
0
0.9987
0
8951
9860
3
Cosine
0.9987
0.001
0
0.9973
0
6259
5472
3
Cosine
0.9973
-25.139
-25
0.9945
0
6259
5848
3
Cosine
0.9945
0.001
0
0.9957
0
6259
5824
3
Cosine
0.9957
0.001
0
0.9977
0
6259
5134
3
Cosine
0.9977
-0.0
0
0.9979
0
6259
6601
3
Cosine
0.9979
-28.99
-28
0.9951
0
6259
7498
3
Cosine
0.9951
-0.0
0
0.9959
0
6259
10858
3
Cosine
0.9959
-0.0
0
0.9046
0
9019
8818
2
Cosine
0.9046
0.0
0
0.9694
0
9019
9433
2
Cosine
0.9694
24.002
24
0.8714
0
9019
7678
2
Cosine
0.8714
24.0
24
0.8733
0
9019
8083
2
Cosine
0.8733
24.003
24
0.8823
0
9019
7865
2
Cosine
0.8823
24.003
24
0.8819
0
9019
7438
2
Cosine
0.8819
24.003
24
0.8643
0
9019
8186
2
Cosine
0.8643
28.03
28
0.905
0
9019
8366
2
Cosine
0.905
0.001
0
0.9802
0
9019
9248
2
Cosine
0.9802
-74.02
-74
0.9723
0
9089
8350
5
Cosine
0.9723
0.0
0
0.9748
0
9089
10093
5
Cosine
0.9748
222.056
222
0.8432
0
9089
9090
5
Cosine
0.8432
-74.019
-74
0.9722
0
9089
8069
5
Cosine
0.9722
-74.019
-74
0.9722
0
9089
8554
5
Cosine
0.9722
148.037
148
0.9423
0
9089
9730
5
Cosine
0.9423
0.0
0
0.9978
0
9089
10400
5
Cosine
0.9978
74.019
74
0.9709
0
9089
10558
5
Cosine
0.9709
0.0
0
0.9963
0
7636
7217
3
Cosine
0.9963
-26.015
-26
0.9964
0
7636
8384
3
Cosine
0.9964
0.0
0
0.9956
0
7636
9909
3
Cosine
0.9956
-24.0
-24
0.9938
0
7636
10408
3
Cosine
0.9938
-28.03
-28
0.9901
0
7636
10452
3
Cosine
0.9901
24.0
24
0.9876
0
5600
5556
3
Cosine
0.9876
4.025
4
0.9109
0
5600
3084
3
Cosine
0.9109
4.029
4
0.9927
0
5600
4676
3
Cosine
0.9927
4.028
4
0.9927
0
5600
4798
3
Cosine
0.9927
24.0
24
0.9119
0
5600
5279
3
Cosine
0.9119
0.001
0
0.929
0
5600
5299
3
Cosine
0.929
24.0
24
0.9928
0
5600
6467
3
Cosine
0.9928
-2.015
-2
0.9932
0
5600
7052
3
Cosine
0.9932
0.0
0
0.8182
0
9043
8336
2
Cosine
0.8182
-28.032
-28
0.9187
0
9043
8563
2
Cosine
0.9187
21.982
21
0.9014
0
9043
7359
2
Cosine
0.9014
-28.035
-28
0.9578
0
9043
8253
2
Cosine
0.9578
21.982
21
0.8898
0
9043
7654
2
Cosine
0.8898
-28.032
-28
0.9157
0
9043
7679
2
Cosine
0.9157
0.001
0
0.9929
0
10462
8682
8
Cosine
0.9929
0.001
0
0.9767
0
10462
8962
8
Cosine
0.9767
-0.0
0
0.9503
0
10462
9911
8
Cosine
0.9503
76.019
76
0.8232
0
3218
1859
1
Cosine
0.8232
21.983
21
0.8268
0
3218
3014
1
Cosine
0.8268
-49.983
-49
0.726
0
1936
1739
1
Cosine
0.726
-18.011
-18
0.8156
0
1936
1934
1
Cosine
0.8156
31.976
31
0.7556
0
1936
2666
1
Cosine
0.7556
-2.017
-2
0.7107
0
1936
2896
1
Cosine
0.7107
-15.99
-15
0.7157
0
1936
1556
1
Cosine
0.7157
31.973
31
0.759
0
1936
2048
1
Cosine
0.759
18.009
18
0.7415
0
1936
1580
1
Cosine
0.7415
-195.224
-195
0.769
0
10643
3702
1
Cosine
0.769
-195.226
-195
0.7888
0
10643
2966
1
Cosine
0.7888
-213.235
-213
0.789
0
10643
3506
1
Cosine
0.789
-125.241
-125
0.8128
0
10643
4962
1
Cosine
0.8128
-125.241
-125
0.8245
0
10643
5158
1
Cosine
0.8245
-2.017
-2
0.9318
0
8731
7359
2
Cosine
0.9318
-2.017
-2
0.8708
0
8731
7654
2
Cosine
0.8708
-0.002
0
0.9439
0
8731
8063
2
Cosine
0.9439
-0.002
0
0.9254
0
8731
8183
2
Cosine
0.9254
-21.999
-21
0.8598
0
8731
9436
2
Cosine
0.8598
-24.003
-24
0.8714
0
8731
10446
2
Cosine
0.8714
2.014
2
0.9074
0
8731
10752
2
Cosine
0.9074
222.056
222
0.8562
0
8372
8350
5
Cosine
0.8562
-296.075
-296
0.8106
0
8372
10093
5
Cosine
0.8106
-74.019
-74
0.9845
0
8372
9090
5
Cosine
0.9845
-222.056
-222
0.8567
0
8372
8554
5
Cosine
0.8567
0.002
0
0.9167
0
8372
7969
5
Cosine
0.9167
-222.056
-222
0.8555
0
8372
10558
5
Cosine
0.8555
-74.018
-74
0.9202
0
8372
7935
5
Cosine
0.9202
222.056
222
0.8517
0
8372
8069
5
Cosine
0.8517
-148.038
-148
0.8961
0
8372
9730
5
Cosine
0.8961
0.001
0
0.9986
0
8069
8350
5
Cosine
0.9986
-74.019
-74
0.9924
0
8069
10093
5
Cosine
0.9924
148.037
148
0.9049
0
8069
9090
5
Cosine
0.9049
-74.019
-74
0.9729
0
8069
10400
5
Cosine
0.9729
0.0
0
0.9984
0
8069
8554
5
Cosine
0.9984
0.0
0
0.9983
0
8069
10558
5
Cosine
0.9983
74.018
74
0.9763
0
8069
9730
5
Cosine
0.9763
24.0
24
0.9943
0
7453
6827
3
Cosine
0.9943
4.033
4
0.9974
0
7453
7342
3
Cosine
0.9974
-4.033
-4
0.9977
0
7453
10772
3
Cosine
0.9977
74.018
74
0.9775
0
9730
8350
5
Cosine
0.9775
-148.037
-148
0.9726
0
9730
10093
5
Cosine
0.9726
-148.037
-148
0.941
0
9730
10400
5
Cosine
0.941
74.018
74
0.9777
0
9730
8554
5
Cosine
0.9777
-74.018
-74
0.9765
0
9730
10558
5
Cosine
0.9765
-15.997
-15
0.5442
0
1657
1671
4
Cosine
0.5442
2.012
2
0.5152
0
1657
2868
4
Cosine
0.5152
15.982
15
0.7211
0
1556
1741
1
Cosine
0.7211
33.994
33
0.7838
0
1556
2665
1
Cosine
0.7838
2.021
2
0.7951
0
1556
1934
1
Cosine
0.7951
0.003
0
0.8107
0
1556
2162
1
Cosine
0.8107
15.983
15
0.8
0
1556
2048
1
Cosine
0.8
-2.025
-2
0.7283
0
1556
2076
1
Cosine
0.7283
96.033
96
0.5194
0
1745
1390
1
Cosine
0.5194
-218.992
-218
0.6157
0
1745
1624
1
Cosine
0.6157
96.033
96
0.5008
0
1745
1658
1
Cosine
0.5008
-66.023
-66
0.7929
0
1745
2244
1
Cosine
0.7929
207.1
207
0.5521
0
1745
2316
1
Cosine
0.5521
255.013
255
0.5719
0
1745
2340
1
Cosine
0.5719
222.087
222
0.5307
0
1745
2454
1
Cosine
0.5307
-94.018
-94
0.6687
0
1745
2496
1
Cosine
0.6687
-65.033
-65
0.5489
0
1745
2565
1
Cosine
0.5489
-80.041
-80
0.5583
0
1745
2636
1
Cosine
0.5583
-2.015
-2
0.7797
0
3184
4622
1
Cosine
0.7797
-2.018
-2
0.8146
0
3184
3433
1
Cosine
0.8146
38.04
38
0.8851
0
3184
1838
1
Cosine
0.8851
0.0
0
0.9943
0
9860
10452
3
Cosine
0.9943
4.03
4
0.986
0
9860
9938
3
Cosine
0.986
148.037
148
0.9124
0
9090
8350
5
Cosine
0.9124
-222.056
-222
0.8804
0
9090
10093
5
Cosine
0.8804
-148.037
-148
0.8682
0
9090
7935
5
Cosine
0.8682
-74.017
-74
0.9064
0
9090
7969
5
Cosine
0.9064
148.037
148
0.912
0
9090
8554
5
Cosine
0.912
-148.037
-148
0.9067
0
9090
10558
5
Cosine
0.9067
331.019
331
0.6028
0
1624
1403
1
Cosine
0.6028
-11.892
-11
0.5261
0
1624
2316
1
Cosine
0.5261
315.024
315
0.5114
0
1624
1390
1
Cosine
0.5114
-315.024
-315
0.6464
0
1624
1658
1
Cosine
0.6464
0.0
0
0.0
0
1624
1613
1
MS1 annotation
[M-H2O+H]+ [M+Na]+ dm/z=39.9909
5.0
28.033
28
0.7476
0
7833
7653
2
Cosine
0.7476
0.0
0
0.9144
0
7833
7679
2
Cosine
0.9144
0.002
0
0.8589
0
7833
8253
2
Cosine
0.8589
-0.0
0
0.9134
0
7833
8563
2
Cosine
0.9134
-0.001
0
0.7997
0
7833
8848
2
Cosine
0.7997
-28.032
-28
0.7804
0
7833
10487
2
Cosine
0.7804
18.011
18
0.8231
0
2666
1738
1
Cosine
0.8231
-18.008
-18
0.7554
0
2666
2665
1
Cosine
0.7554
-17.941
-17
0.7848
0
2666
1904
1
Cosine
0.7848
13.965
13
0.8013
0
2666
1934
1
Cosine
0.8013
13.967
13
0.7821
0
2666
1512
1
Cosine
0.7821
18.011
18
0.7697
0
2666
2076
1
Cosine
0.7697
0.001
0
0.9971
0
6601
5472
3
Cosine
0.9971
-25.139
-25
0.9953
0
6601
5848
3
Cosine
0.9953
0.001
0
0.9955
0
6601
5824
3
Cosine
0.9955
-26.963
-26
0.9959
0
6601
8645
3
Cosine
0.9959
-0.0
0
0.9953
0
6601
10858
3
Cosine
0.9953
-28.989
-28
0.9971
0
6601
7498
3
Cosine
0.9971
-26.962
-26
0.9957
0
6601
9144
3
Cosine
0.9957
0.001
0
0.9988
0
6601
5134
3
Cosine
0.9988
24.001
24
0.9919
0
5299
6030
3
Cosine
0.9919
-102.065
-102
0.965
0
5299
6963
3
Cosine
0.965
-2.015
-2
0.9281
0
5299
7052
3
Cosine
0.9281
4.024
4
0.9922
0
5299
3315
3
Cosine
0.9922
4.024
4
0.9852
0
5299
3084
3
Cosine
0.9852
4.026
4
0.9882
0
5299
3188
3
Cosine
0.9882
4.028
4
0.9298
0
5299
4676
3
Cosine
0.9298
24.0
24
0.9906
0
5299
5279
3
Cosine
0.9906
2.008
2
0.5977
0
2271
1758
1
Cosine
0.5977
75.964
75
0.5255
0
2271
2434
1
Cosine
0.5255
75.967
75
0.5429
0
2271
4486
1
Cosine
0.5429
-24.004
-24
0.866
0
8063
10446
2
Cosine
0.866
-22.001
-22
0.9292
0
8063
9436
2
Cosine
0.9292
-2.016
-2
0.8889
0
8063
7359
2
Cosine
0.8889
0.004
0
0.9232
0
8063
7603
2
Cosine
0.9232
-2.016
-2
0.8645
0
8063
7654
2
Cosine
0.8645
-0.0
0
0.9296
0
8063
8183
2
Cosine
0.9296
2.012
2
0.921
0
8063
10752
2
Cosine
0.921
-2.025
-2
0.9734
0
3483
5018
1
Cosine
0.9734
39.994
39
0.8946
0
3483
4486
1
Cosine
0.8946
-3.971
-3
0.952
0
3483
2436
1
Cosine
0.952
-0.001
0
0.9015
0
3483
2249
1
Cosine
0.9015
-349.031
-349
0.6092
0
2496
2340
1
Cosine
0.6092
13.977
13
0.7081
0
2496
2636
1
Cosine
0.7081
-27.995
-27
0.7354
0
2496
2244
1
Cosine
0.7354
-301.118
-301
0.5448
0
2496
2316
1
Cosine
0.5448
28.985
28
0.6549
0
2496
2565
1
Cosine
0.6549
2.015
2
0.6891
0
2496
1390
1
Cosine
0.6891
-316.105
-316
0.8178
0
2496
2454
1
Cosine
0.8178
2.015
2
0.6648
0
2496
1658
1
Cosine
0.6648
-306.076
-306
0.5311
0
2496
2313
1
Cosine
0.5311
34.008
34
0.752
0
2981
1741
1
Cosine
0.752
15.992
15
0.7803
0
2981
1464
1
Cosine
0.7803
15.999
15
0.8905
0
2981
1988
1
Cosine
0.8905
49.988
49
0.7395
0
2981
2162
1
Cosine
0.7395
-18.008
-18
0.7449
0
2981
3497
1
Cosine
0.7449
-28.035
-28
0.8112
0
8253
8336
2
Cosine
0.8112
-0.003
0
0.9532
0
8253
8563
2
Cosine
0.9532
50.017
50
0.8927
0
8253
7359
2
Cosine
0.8927
50.017
50
0.8789
0
8253
7654
2
Cosine
0.8789
0.003
0
0.9394
0
8253
7679
2
Cosine
0.9394
-28.035
-28
0.8054
0
8253
9374
2
Cosine
0.8054
-50.02
-50
0.8434
0
8253
10752
2
Cosine
0.8434
-24.016
-24
0.9013
0
7359
9436
2
Cosine
0.9013
0.0
0
0.974
0
7359
7654
2
Cosine
0.974
-2.016
-2
0.8583
0
7359
8183
2
Cosine
0.8583
-0.003
0
0.9225
0
7359
10752
2
Cosine
0.9225
-15.98
-15
0.7783
0
2162
1741
1
Cosine
0.7783
33.991
33
0.7318
0
2162
2665
1
Cosine
0.7318
-2.018
-2
0.7509
0
2162
1934
1
Cosine
0.7509
-2.016
-2
0.764
0
2162
1512
1
Cosine
0.764
-33.989
-33
0.8031
0
2162
1988
1
Cosine
0.8031
31.909
31
0.7763
0
2162
2165
1
Cosine
0.7763
-21.978
-21
0.945
0
2856
2443
1
Cosine
0.945
-61.976
-61
0.9406
0
2856
1833
1
Cosine
0.9406
-79.986
-79
0.9606
0
2856
1835
1
Cosine
0.9606
24.003
24
0.8688
0
8186
9433
2
Cosine
0.8688
-0.001
0
0.9796
0
8186
7678
2
Cosine
0.9796
-0.003
0
0.8861
0
8186
8083
2
Cosine
0.8861
0.0
0
0.8778
0
8186
7865
2
Cosine
0.8778
-0.0
0
0.9538
0
8186
7438
2
Cosine
0.9538
24.005
24
0.8735
0
8186
9248
2
Cosine
0.8735
-4.027
-4
0.855
0
8186
8366
2
Cosine
0.855
-28.03
-28
0.8876
0
10446
7438
2
Cosine
0.8876
-28.03
-28
0.8695
0
10446
7865
2
Cosine
0.8695
-28.033
-28
0.865
0
10446
8083
2
Cosine
0.865
-24.004
-24
0.8769
0
10446
8183
2
Cosine
0.8769
-24.003
-24
0.87
0
10446
8366
2
Cosine
0.87
-2.003
-2
0.8883
0
10446
9436
2
Cosine
0.8883
48.073
48
0.7495
0
3704
3284
1
Cosine
0.7495
0.007
0
0.8765
0
3704
1717
1
Cosine
0.8765
-2.021
-2
0.7853
0
3704
3983
1
Cosine
0.7853
0.0
0
0.9359
0
8660
8336
2
Cosine
0.9359
28.032
28
0.8789
0
8660
8848
2
Cosine
0.8789
0.001
0
0.9295
0
8660
10487
2
Cosine
0.9295
0.0
0
0.9092
0
8660
7653
2
Cosine
0.9092
-28.032
-28
0.7778
0
8660
8563
2
Cosine
0.7778
0.0
0
0.9384
0
8660
9374
2
Cosine
0.9384
25.14
25
0.993
0
5848
5472
3
Cosine
0.993
-25.139
-25
0.9938
0
5848
10858
3
Cosine
0.9938
0.001
0
0.9992
0
6567
10832
3
Cosine
0.9992
-2.018
-2
0.9978
0
6567
7172
3
Cosine
0.9978
-28.03
-28
0.9946
0
9909
10452
3
Cosine
0.9946
-24.0
-24
0.9966
0
9909
10408
3
Cosine
0.9966
0.0
0
0.9955
0
9909
7217
3
Cosine
0.9955
26.015
26
0.9963
0
9909
8384
3
Cosine
0.9963
-26.017
-26
0.9938
0
9909
10783
3
Cosine
0.9938
31.974
31
0.77
0
1580
1738
1
Cosine
0.77
36.02
36
0.8288
0
1580
1934
1
Cosine
0.8288
34.007
34
0.7056
0
1580
2709
1
Cosine
0.7056
49.982
49
0.6993
0
1580
2048
1
Cosine
0.6993
0.004
0
0.9979
0
6164
6686
3
Cosine
0.9979
0.001
0
0.9984
0
6164
7498
3
Cosine
0.9984
0.001
0
0.9971
0
6164
7677
3
Cosine
0.9971
2.028
2
0.9968
0
6164
8645
3
Cosine
0.9968
2.029
2
0.998
0
6164
9144
3
Cosine
0.998
2.018
2
0.999
0
7172
10832
3
Cosine
0.999
0.001
0
0.9967
0
7172
6900
3
Cosine
0.9967
-0.002
0
0.6043
0
2511
2868
4
Cosine
0.6043
-60.021
-60
0.9078
0
3004
2991
1
Cosine
0.9078
-23.998
-23
0.8869
0
3004
1987
1
Cosine
0.8869
-26.017
-26
0.906
0
3004
1613
1
Cosine
0.906
-26.017
-26
0.9219
0
3004
1708
1
Cosine
0.9219
-63.993
-63
0.8769
0
3004
1833
1
Cosine
0.8769
-26.017
-26
0.9547
0
3004
2170
1
Cosine
0.9547
-23.995
-23
0.8887
0
3004
2443
1
Cosine
0.8887
79.94
79
0.8878
0
3004
5745
1
Cosine
0.8878
-32.926
-32
0.5431
0
2454
2340
1
Cosine
0.5431
-302.128
-302
0.6158
0
2454
2636
1
Cosine
0.6158
288.11
288
0.5785
0
2454
2244
1
Cosine
0.5785
-287.12
-287
0.6365
0
2454
2565
1
Cosine
0.6365
318.119
318
0.5322
0
2454
1390
1
Cosine
0.5322
318.119
318
0.5297
0
2454
1658
1
Cosine
0.5297
15.99
15
0.6202
0
2365
2636
1
Cosine
0.6202
-18.008
-18
0.8697
0
2365
2364
1
Cosine
0.8697
30.998
30
0.5545
0
2365
2565
1
Cosine
0.5545
-15.995
-15
0.5
0
1390
1403
1
Cosine
0.5
15.991
15
0.5648
0
1390
2636
1
Cosine
0.5648
30.01
30
0.6033
0
1390
2244
1
Cosine
0.6033
0.0
0
0.5536
0
1390
1658
1
Cosine
0.5536
308.091
308
0.6165
0
1390
2313
1
Cosine
0.6165
3.98
3
0.7209
0
2665
2947
1
Cosine
0.7209
-2.015
-2
0.808
0
2665
3702
1
Cosine
0.808
-2.021
-2
0.8701
0
1708
1859
1
Cosine
0.8701
34.004
34
0.9265
0
1708
2991
1
Cosine
0.9265
0.0
0
0.9491
0
1708
2170
1
Cosine
0.9491
15.996
15
0.9547
0
1708
2249
1
Cosine
0.9547
-23.999
-23
0.8787
0
1708
2635
1
Cosine
0.8787
0.0
0
0.0
0
1708
1717
1
MS1 annotation
[M-2H2O+H]+ [M+Na]+ dm/z=58.0019
2.0
-36.018
-36
0.7088
0
2076
1739
1
Cosine
0.7088
34.004
34
0.7679
0
2076
3702
1
Cosine
0.7679
-4.044
-4
0.7331
0
2076
1512
1
Cosine
0.7331
-18.008
-18
0.7196
0
2076
2048
1
Cosine
0.7196
-39.998
-39
0.9347
0
2443
1833
1
Cosine
0.9347
-58.008
-58
0.9166
0
2443
1835
1
Cosine
0.9166
0.0
0
0.0
0
2443
2434
1
MS1 annotation
[M+Na]+ [M-2H2O+H]+ dm/z=58.0080
4.0
0.0
0
0.0
0
2443
2436
1
MS1 annotation
[M+Na]+ [M+H]+ dm/z=21.9875
4.0
-19.971
-19
0.9778
0
4676
5556
3
Cosine
0.9778
28.029
28
0.9338
0
4676
6030
3
Cosine
0.9338
0.0
0
0.999
0
4676
4798
3
Cosine
0.999
2.013
2
0.9983
0
4676
7052
3
Cosine
0.9983
-0.004
0
0.9394
0
4676
3315
3
Cosine
0.9394
-0.004
0
0.9165
0
4676
3084
3
Cosine
0.9165
28.029
28
0.9968
0
4676
6467
3
Cosine
0.9968
-0.002
0
0.915
0
4676
3188
3
Cosine
0.915
28.033
28
0.8517
0
8563
8336
2
Cosine
0.8517
-28.031
-28
0.7926
0
8563
10487
2
Cosine
0.7926
0.0
0
0.9893
0
8563
7679
2
Cosine
0.9893
-28.032
-28
0.8109
0
8563
9374
2
Cosine
0.8109
-593.245
-593
0.7956
0
2567
1955
4
Cosine
0.7956
609.241
609
0.9683
0
2567
2638
4
Cosine
0.9683
-623.254
-623
0.7799
0
2567
2257
4
Cosine
0.7799
48.0
48
0.9738
0
6467
5556
3
Cosine
0.9738
0.0
0
0.9332
0
6467
6030
3
Cosine
0.9332
28.029
28
0.9979
0
6467
4798
3
Cosine
0.9979
-26.016
-26
0.9985
0
6467
7052
3
Cosine
0.9985
28.025
28
0.9163
0
6467
3084
3
Cosine
0.9163
28.026
28
0.9154
0
6467
3188
3
Cosine
0.9154
-24.017
-24
0.8523
0
7654
9436
2
Cosine
0.8523
-0.004
0
0.9059
0
7654
10752
2
Cosine
0.9059
50.014
50
0.8237
0
7654
7679
2
Cosine
0.8237
-2.016
-2
0.8543
0
7654
8183
2
Cosine
0.8543
31.974
31
0.7509
0
3497
2889
1
Cosine
0.7509
49.989
49
0.8416
0
3497
2896
1
Cosine
0.8416
-0.004
0
0.8454
0
3497
3702
1
Cosine
0.8454
31.975
31
0.8601
0
3497
2709
1
Cosine
0.8601
-2.01
-2
0.831
0
3497
1988
1
Cosine
0.831
0.001
0
0.7656
0
3497
2966
1
Cosine
0.7656
18.007
18
0.8766
0
3497
3506
1
Cosine
0.8766
-4.045
-4
0.801
0
1592
1738
1
Cosine
0.801
31.973
31
0.6638
0
1592
1739
1
Cosine
0.6638
-15.978
-15
0.7417
0
1592
1553
1
Cosine
0.7417
35.954
35
0.7421
0
1592
2947
1
Cosine
0.7421
-335.054
-335
0.6081
0
2636
2340
1
Cosine
0.6081
-14.019
-14
0.8089
0
2636
2244
1
Cosine
0.8089
-2.019
-2
0.6215
0
2636
2364
1
Cosine
0.6215
-15.008
-15
0.7899
0
2636
2565
1
Cosine
0.7899
-60.023
-60
0.8516
0
2647
1717
1
Cosine
0.8516
-2.022
-2
0.8966
0
2647
1613
1
Cosine
0.8966
18.017
18
0.8773
0
2647
2852
1
Cosine
0.8773
55.944
55
0.8744
0
2647
5745
1
Cosine
0.8744
-24.002
-24
0.8635
0
2647
1625
1
Cosine
0.8635
39.999
39
0.798
0
2947
1738
1
Cosine
0.798
3.98
3
0.727
0
2947
1739
1
Cosine
0.727
12.016
12
0.7937
0
2947
3506
1
Cosine
0.7937
-4.029
-4
0.995
0
10408
10452
3
Cosine
0.995
2.015
2
0.9957
0
10408
8384
3
Cosine
0.9957
-2.016
-2
0.9939
0
10408
10783
3
Cosine
0.9939
15.992
15
0.5245
0
1604
1750
4
Cosine
0.5245
2.022
2
0.8973
0
1859
2170
1
Cosine
0.8973
18.017
18
0.9252
0
1859
2249
1
Cosine
0.9252
-21.977
-21
0.8603
0
1859
2635
1
Cosine
0.8603
36.026
36
0.8922
0
1859
2991
1
Cosine
0.8922
28.025
28
0.993
0
3315
6030
3
Cosine
0.993
-0.004
0
0.9368
0
3315
4798
3
Cosine
0.9368
2.009
2
0.9393
0
3315
7052
3
Cosine
0.9393
0.0
0
0.9865
0
3315
3084
3
Cosine
0.9865
0.002
0
0.9894
0
3315
3188
3
Cosine
0.9894
-19.976
-19
0.9798
0
3315
5279
3
Cosine
0.9798
-74.019
-74
0.9727
0
10400
8350
5
Cosine
0.9727
0.0
0
0.9748
0
10400
10093
5
Cosine
0.9748
-74.019
-74
0.9727
0
10400
8554
5
Cosine
0.9727
74.019
74
0.9712
0
10400
10558
5
Cosine
0.9712
-2.015
-2
0.9933
0
10452
8384
3
Cosine
0.9933
-4.03
-4
0.9873
0
10452
9938
3
Cosine
0.9873
0.001
0
0.9547
0
9374
8336
2
Cosine
0.9547
-28.032
-28
0.8569
0
9374
8848
2
Cosine
0.8569
0.001
0
0.9182
0
9374
10487
2
Cosine
0.9182
0.001
0
0.9249
0
9374
7653
2
Cosine
0.9249
-28.032
-28
0.8102
0
9374
7679
2
Cosine
0.8102
-0.003
0
0.9998
0
8065
7607
3
Cosine
0.9998
23.999
23
0.9981
0
8065
10836
3
Cosine
0.9981
-0.0
0
0.9998
0
8065
9016
3
Cosine
0.9998
24.0
24
0.998
0
8065
8714
3
Cosine
0.998
26.016
26
0.9993
0
8065
10419
3
Cosine
0.9993
-21.988
-21
0.9974
0
8065
7430
3
Cosine
0.9974
21.989
21
0.998
0
8065
10780
3
Cosine
0.998
-0.003
0
0.9982
0
8065
7356
3
Cosine
0.9982
-24.001
-24
0.9976
0
8065
7193
3
Cosine
0.9976
-24.0
-24
0.9984
0
8065
7391
3
Cosine
0.9984
23.996
23
0.9978
0
10836
7607
3
Cosine
0.9978
-0.002
0
0.9979
0
10836
7193
3
Cosine
0.9979
-0.002
0
0.9998
0
10836
7391
3
Cosine
0.9998
2.011
2
0.9976
0
10836
7430
3
Cosine
0.9976
-0.001
0
0.9995
0
10836
8714
3
Cosine
0.9995
23.999
23
0.9973
0
10836
9016
3
Cosine
0.9973
-2.017
-2
0.9973
0
10836
10419
3
Cosine
0.9973
2.01
2
0.998
0
10836
10780
3
Cosine
0.998
-5.996
-5
0.967
0
2436
5018
1
Cosine
0.967
36.023
36
0.93
0
2436
4486
1
Cosine
0.93
12.023
12
0.8636
0
1833
4789
1
Cosine
0.8636
-24.005
-24
0.8888
0
1833
4787
1
Cosine
0.8888
18.01
18
0.9318
0
1833
1835
1
Cosine
0.9318
46.055
46
0.7393
0
4622
3284
1
Cosine
0.7393
0.003
0
0.8118
0
4622
3983
1
Cosine
0.8118
-23.998
-23
0.9978
0
7193
7607
3
Cosine
0.9978
-24.001
-24
0.9972
0
7193
9016
3
Cosine
0.9972
-0.001
0
0.9984
0
7193
8714
3
Cosine
0.9984
-2.013
-2
0.9998
0
7193
7430
3
Cosine
0.9998
-2.012
-2
0.9984
0
7193
10780
3
Cosine
0.9984
-23.998
-23
0.9972
0
7193
7356
3
Cosine
0.9972
-0.0
0
0.9982
0
7193
7391
3
Cosine
0.9982
-0.0
0
0.9988
0
7607
7356
3
Cosine
0.9988
-23.997
-23
0.9982
0
7607
7391
3
Cosine
0.9982
-21.985
-21
0.9976
0
7607
7430
3
Cosine
0.9976
23.997
23
0.998
0
7607
8714
3
Cosine
0.998
-0.003
0
0.9998
0
7607
9016
3
Cosine
0.9998
26.013
26
0.999
0
7607
10419
3
Cosine
0.999
21.986
21
0.9985
0
7607
10780
3
Cosine
0.9985
0.001
0
0.9082
0
8818
9248
2
Cosine
0.9082
0.0
0
0.9094
0
8818
9433
2
Cosine
0.9094
34.004
34
0.9708
0
2991
2170
1
Cosine
0.9708
18.008
18
0.9622
0
2991
2249
1
Cosine
0.9622
58.003
58
0.8805
0
2991
2635
1
Cosine
0.8805
0.0
0
0.9949
0
5824
5472
3
Cosine
0.9949
0.0
0
0.9956
0
5824
5134
3
Cosine
0.9956
0.001
0
0.9942
0
5824
10858
3
Cosine
0.9942
318.174
318
0.5408
0
2220
1181
14
Cosine
0.5408
46.053
46
0.9348
0
3983
3284
1
Cosine
0.9348
-2.014
-2
0.798
0
3983
1717
1
Cosine
0.798
0.001
0
0.7995
0
3983
3433
1
Cosine
0.7995
-0.003
0
0.9969
0
7677
6686
3
Cosine
0.9969
2.027
2
0.9969
0
7677
8645
3
Cosine
0.9969
-0.0
0
0.9973
0
7677
7498
3
Cosine
0.9973
2.028
2
0.9972
0
7677
9144
3
Cosine
0.9972
-0.001
0
0.9839
0
9248
9433
2
Cosine
0.9839
24.004
24
0.8853
0
9248
7678
2
Cosine
0.8853
24.002
24
0.8788
0
9248
8083
2
Cosine
0.8788
24.005
24
0.8846
0
9248
7865
2
Cosine
0.8846
24.005
24
0.8761
0
9248
7438
2
Cosine
0.8761
28.031
28
0.8914
0
9248
8366
2
Cosine
0.8914
19.968
19
0.9958
0
6827
7342
3
Cosine
0.9958
19.968
19
0.9941
0
6827
10772
3
Cosine
0.9941
24.003
24
0.8816
0
7865
9433
2
Cosine
0.8816
-0.001
0
0.899
0
7865
7678
2
Cosine
0.899
0.003
0
0.9759
0
7865
8083
2
Cosine
0.9759
-0.0
0
0.9166
0
7865
7438
2
Cosine
0.9166
15.993
15
0.5736
0
2638
1391
4
Cosine
0.5736
15.996
15
0.8005
0
2638
1955
4
Cosine
0.8005
-80.036
-80
0.5561
0
2638
1750
4
Cosine
0.5561
-14.013
-14
0.8219
0
2638
2257
4
Cosine
0.8219
-13.981
-13
0.6894
0
2638
2868
4
Cosine
0.6894
24.013
24
0.8916
0
9436
10752
2
Cosine
0.8916
-0.0
0
0.9978
0
8350
8554
5
Cosine
0.9978
-74.019
-74
0.9922
0
8350
10093
5
Cosine
0.9922
-0.0
0
0.9978
0
8350
10558
5
Cosine
0.9978
-333.035
-333
0.5129
0
2364
2340
1
Cosine
0.5129
-12.0
-12
0.6006
0
2364
2244
1
Cosine
0.6006
49.999
49
0.8941
0
2170
4789
1
Cosine
0.8941
13.971
13
0.8985
0
2170
4787
1
Cosine
0.8985
2.019
2
0.8949
0
2170
1987
1
Cosine
0.8949
15.996
15
0.9711
0
2170
2249
1
Cosine
0.9711
-23.999
-23
0.925
0
2170
2635
1
Cosine
0.925
21.983
21
0.6883
0
2023
2434
1
Cosine
0.6883
0.0
0
0.0
0
2023
1985
1
MS1 annotation
[M-2H2O+H]+ [M+Na]+ dm/z=58.0033
4.0
-42.006
-42
0.8753
0
1717
2852
1
Cosine
0.8753
-5.987
-5
0.8193
0
1717
3014
1
Cosine
0.8193
28.03
28
0.9036
0
8366
9433
2
Cosine
0.9036
-4.027
-4
0.8573
0
8366
7678
2
Cosine
0.8573
-4.027
-4
0.9139
0
8366
7438
2
Cosine
0.9139
-0.001
0
0.8477
0
8366
8183
2
Cosine
0.8477
0.0
0
0.7512
0
2048
1741
1
Cosine
0.7512
28.032
28
0.8925
0
8848
8336
2
Cosine
0.8925
28.033
28
0.9126
0
8848
7653
2
Cosine
0.9126
-0.0
0
0.7768
0
8848
7679
2
Cosine
0.7768
-28.031
-28
0.946
0
8848
10487
2
Cosine
0.946
0.0
0
0.9977
0
7342
10772
3
Cosine
0.9977
2.012
2
0.9087
0
8183
10752
2
Cosine
0.9087
-0.002
0
0.9981
0
6686
7498
3
Cosine
0.9981
2.024
2
0.9984
0
6686
8645
3
Cosine
0.9984
2.025
2
0.9978
0
6686
9144
3
Cosine
0.9978
-2.025
-2
0.9042
0
2249
5018
1
Cosine
0.9042
-2.025
-2
0.8858
0
2249
4787
1
Cosine
0.8858
-39.995
-39
0.8852
0
2249
2635
1
Cosine
0.8852
273.123
273
0.5657
0
2316
2244
1
Cosine
0.5657
-272.133
-272
0.5593
0
2316
2565
1
Cosine
0.5593
0.0
0
0.0
0
2316
2313
1
MS1 annotation
[M+Na]+ [M+NH4]+ dm/z=4.9579
4.0
18.008
18
0.7987
0
1741
1738
1
Cosine
0.7987
-18.017
-18
0.7811
0
1741
1464
1
Cosine
0.7811
18.009
18
0.8101
0
1741
1988
1
Cosine
0.8101
-24.001
-24
0.9976
0
7391
9016
3
Cosine
0.9976
-0.0
0
0.9996
0
7391
8714
3
Cosine
0.9996
2.015
2
0.9977
0
7391
10419
3
Cosine
0.9977
-2.013
-2
0.998
0
7391
7430
3
Cosine
0.998
-2.012
-2
0.9984
0
7391
10780
3
Cosine
0.9984
-26.016
-26
0.9975
0
9016
7217
3
Cosine
0.9975
-0.004
0
0.9986
0
9016
7356
3
Cosine
0.9986
26.016
26
0.9993
0
9016
10419
3
Cosine
0.9993
2.143
2
0.7668
0
10547
6523
5
Cosine
0.7668
92.023
92
0.7907
0
10547
7935
5
Cosine
0.7907
-28.033
-28
0.8565
0
7679
8336
2
Cosine
0.8565
-28.031
-28
0.7945
0
7679
10487
2
Cosine
0.7945
24.003
24
0.8726
0
9433
7438
2
Cosine
0.8726
24.003
24
0.8796
0
9433
7678
2
Cosine
0.8796
24.0
24
0.8734
0
9433
8083
2
Cosine
0.8734
0.0
0
0.9739
0
7939
8378
7
Cosine
0.9739
0.0
0
0.8967
0
7653
8336
2
Cosine
0.8967
0.002
0
0.9369
0
7653
10487
2
Cosine
0.9369
2.013
2
0.9982
0
8714
7430
3
Cosine
0.9982
2.015
2
0.9978
0
8714
10419
3
Cosine
0.9978
-2.012
-2
0.9987
0
8714
10780
3
Cosine
0.9987
0.0
0
0.971
0
8682
8962
8
Cosine
0.971
-14.007
-14
0.9243
0
1197
1177
9
Cosine
0.9243
-26.962
-26
0.9959
0
8645
5134
3
Cosine
0.9959
2.026
2
0.9976
0
8645
7498
3
Cosine
0.9976
0.001
0
0.9977
0
8645
9144
3
Cosine
0.9977
36.028
36
0.9623
0
4787
4789
1
Cosine
0.9623
13.971
13
0.9622
0
4787
1613
1
Cosine
0.9622
37.971
37
0.9265
0
4787
1985
1
Cosine
0.9265
15.99
15
0.9679
0
4787
1987
1
Cosine
0.9679
-2.024
-2
0.9551
0
4787
2852
1
Cosine
0.9551
39.952
39
0.9585
0
4787
5745
1
Cosine
0.9585
-23.999
-23
0.8218
0
2581
2635
1
Cosine
0.8218
-173.067
-173
0.9303
0
2581
5096
1
Cosine
0.9303
0.0
0
0.8766
0
2709
2889
1
Cosine
0.8766
-18.015
-18
0.8268
0
2709
2896
1
Cosine
0.8268
-2.011
-2
0.7573
0
2709
1512
1
Cosine
0.7573
31.973
31
0.7734
0
2709
2966
1
Cosine
0.7734
49.982
49
0.8372
0
2709
3506
1
Cosine
0.8372
30.009
30
0.6689
0
1955
2257
4
Cosine
0.6689
-5.995
-5
0.896
0
5018
1838
1
Cosine
0.896
-42.019
-42
0.907
0
5018
4486
1
Cosine
0.907
-36.029
-36
0.8759
0
5018
4789
1
Cosine
0.8759
36.017
36
0.9016
0
1988
1738
1
Cosine
0.9016
31.973
31
0.7578
0
1988
1512
1
Cosine
0.7578
-0.007
0
0.8103
0
1988
1464
1
Cosine
0.8103
-2.011
-2
0.8689
0
1988
2966
1
Cosine
0.8689
15.995
15
0.6932
0
1658
1403
1
Cosine
0.6932
31.0
31
0.5395
0
1658
2565
1
Cosine
0.5395
308.091
308
0.5904
0
1658
2313
1
Cosine
0.5904
0.001
0
0.9527
0
10487
8336
2
Cosine
0.9527
-66.023
-66
0.6259
0
2257
1750
4
Cosine
0.6259
-27.994
-27
0.5167
0
2257
2868
4
Cosine
0.5167
-74.019
-74
0.991
0
8554
10093
5
Cosine
0.991
-0.0
0
0.9973
0
8554
10558
5
Cosine
0.9973
-2.013
-2
0.7583
0
2889
1934
1
Cosine
0.7583
-18.015
-18
0.8237
0
2889
2896
1
Cosine
0.8237
36.022
36
0.8631
0
1838
3433
1
Cosine
0.8631
-26.016
-26
0.9953
0
10783
7217
3
Cosine
0.9953
-0.004
0
0.9971
0
10783
7356
3
Cosine
0.9971
46.052
46
0.76
0
3284
3433
1
Cosine
0.76
-72.004
-72
0.8742
0
5158
1464
1
Cosine
0.8742
-0.0
0
0.9202
0
5158
4962
1
Cosine
0.9202
24.001
24
0.8386
0
5158
5096
1
Cosine
0.8386
0.002
0
0.9158
0
9911
8962
8
Cosine
0.9158
-20.023
-20
0.7981
0
1738
1553
1
Cosine
0.7981
4.046
4
0.7869
0
1738
1934
1
Cosine
0.7869
52.018
52
0.9526
0
1987
4789
1
Cosine
0.9526
-2.019
-2
0.9791
0
1987
1613
1
Cosine
0.9791
21.98
21
0.9371
0
1987
1985
1
Cosine
0.9371
18.014
18
0.96
0
1987
2852
1
Cosine
0.96
55.942
55
0.9624
0
1987
5745
1
Cosine
0.9624
321.036
321
0.6214
0
2340
2244
1
Cosine
0.6214
-320.046
-320
0.6088
0
2340
2565
1
Cosine
0.6088
0.99
0
0.7809
0
2244
2565
1
Cosine
0.7809
-18.011
-18
0.8613
0
3506
3702
1
Cosine
0.8613
-87.994
-87
0.7752
0
3506
4962
1
Cosine
0.7752
18.009
18
0.8357
0
3506
2966
1
Cosine
0.8357
21.984
21
0.997
0
7430
7356
3
Cosine
0.997
0.001
0
0.9983
0
7430
10780
3
Cosine
0.9983
49.986
49
0.8125
0
2896
3702
1
Cosine
0.8125
-26.015
-26
0.9969
0
7217
8384
3
Cosine
0.9969
-2.018
-2
0.8549
0
1464
2966
1
Cosine
0.8549
-72.004
-72
0.8659
0
1464
4962
1
Cosine
0.8659
-74.02
-74
0.8279
0
7969
7935
5
Cosine
0.8279
4.035
4
0.9289
0
9863
8962
8
Cosine
0.9289
0.002
0
0.8918
0
8083
7678
2
Cosine
0.8918
0.003
0
0.8995
0
8083
7438
2
Cosine
0.8995
0.001
0
0.9686
0
7678
7438
2
Cosine
0.9686
-28.031
-28
0.6122
0
4595
4085
17
Cosine
0.6122
74.019
74
0.9902
0
10558
10093
5
Cosine
0.9902
30.01
30
0.7368
0
1181
1178
14
Cosine
0.7368
15.995
15
0.7652
0
1553
1739
1
Cosine
0.7652
15.979
15
0.7222
0
1553
1512
1
Cosine
0.7222
49.999
49
0.9474
0
1613
4789
1
Cosine
0.9474
15.995
15
0.9576
0
1613
2852
1
Cosine
0.9576
53.923
53
0.9535
0
1613
5745
1
Cosine
0.9535
0.0
0
0.0
0
1613
1625
1
MS1 annotation
[M+H]+ [M+Na]+ dm/z=21.9804
5.0
0.002
0
0.7698
0
1934
1512
1
Cosine
0.7698
28.025
28
0.9868
0
6030
3084
3
Cosine
0.9868
28.026
28
0.9896
0
6030
3188
3
Cosine
0.9896
28.029
28
0.9325
0
6030
4798
3
Cosine
0.9325
48.001
48
0.9765
0
6030
5279
3
Cosine
0.9765
-26.016
-26
0.9341
0
6030
7052
3
Cosine
0.9341
73.999
73
0.94
0
4789
1985
1
Cosine
0.94
34.004
34
0.933
0
4789
2852
1
Cosine
0.933
3.923
3
0.9463
0
4789
5745
1
Cosine
0.9463
-5.985
-5
0.8827
0
2852
1625
1
Cosine
0.8827
39.995
39
0.9027
0
2852
1985
1
Cosine
0.9027
37.927
37
0.9551
0
2852
5745
1
Cosine
0.9551
21.985
21
0.9981
0
10780
7356
3
Cosine
0.9981
21.985
21
0.9767
0
7052
5556
3
Cosine
0.9767
2.013
2
0.9994
0
7052
4798
3
Cosine
0.9994
2.01
2
0.9174
0
7052
3084
3
Cosine
0.9174
2.011
2
0.9161
0
7052
3188
3
Cosine
0.9161
26.013
26
0.9984
0
7356
10419
3
Cosine
0.9984
-0.002
0
0.9147
0
3188
4798
3
Cosine
0.9147
-19.974
-19
0.9781
0
3188
5279
3
Cosine
0.9781
-28.988
-28
0.9966
0
7498
5134
3
Cosine
0.9966
2.027
2
0.9988
0
7498
9144
3
Cosine
0.9988
-26.961
-26
0.9955
0
9144
5134
3
Cosine
0.9955
0.001
0
0.9946
0
10858
5472
3
Cosine
0.9946
0.001
0
0.9957
0
10858
5134
3
Cosine
0.9957
-2.014
-2
0.7824
0
3702
1739
1
Cosine
0.7824
0.0
0
0.9971
0
5472
5134
3
Cosine
0.9971
0.0
0
0.919
0
5279
5556
3
Cosine
0.919
-19.972
-19
0.9768
0
4798
5556
3
Cosine
0.9768
-0.003
0
0.9163
0
4798
3084
3
Cosine
0.9163
77.922
77
0.9408
0
1985
5745
1
Cosine
0.9408