flow_filelinking.yaml 0000644 0000000 0000000 00000017522 14647327423 014005 0 ustar root root - parameter: inputfeatures
target: inputfeatures/211110_fbmn_last_quant.csv
- parameter: inputspectra
target: inputspectra/211110_fbmn_last.mgf
- parameter: metadata_filename
target: metadata_filename/Sildenafil_metabolism_metadata_batch.txt
- parameter: input_libraries
target: input_libraries/COCONUT.psv
- parameter: input_libraries
target: input_libraries/GNPS-IIMN-PROPOGATED.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SUSPECTLIST.mgf
- parameter: input_libraries
target: input_libraries/GNPS-BILE-ACID-MODIFICATIONS.mgf
- parameter: input_libraries
target: input_libraries/MMV_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/BMDMS-NP.mgf
- parameter: input_libraries
target: input_libraries/MSNLIB-POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/LEAFBOT.mgf
- parameter: input_libraries
target: input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf
- parameter: input_libraries
target: input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf
- parameter: input_libraries
target: input_libraries/RESPECT.mgf
- parameter: input_libraries
target: input_libraries/MIADB.mgf
- parameter: input_libraries
target: input_libraries/NEO-MSMS.mgf
- parameter: input_libraries
target: input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf
- parameter: input_libraries
target: input_libraries/CASMI.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/MSNLIB-NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/PSU-MSMLS.mgf
- parameter: input_libraries
target: input_libraries/IQAMDB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf
- parameter: input_libraries
target: input_libraries/XANTHONES-DB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/HMDB.mgf
- parameter: input_libraries
target: input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf
- parameter: input_libraries
target: input_libraries/MMV_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/MASSBANK.mgf
- parameter: input_libraries
target: input_libraries/BILELIB19.mgf
- parameter: input_libraries
target: input_libraries/GNPS-IOBA-NHC.mgf
- parameter: input_libraries
target: input_libraries/GNPS-MSMLS.mgf
- parameter: input_libraries
target: input_libraries/GNPS-EMBL-MCF.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf
- parameter: input_libraries
target: input_libraries/GNPS-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/MONA.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/PNNL-LIPIDS-POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf
- parameter: input_libraries
target: input_libraries/UM-NPDC.mgf
- parameter: input_libraries
target: input_libraries/LDB_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/MASSBANKEU.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-MISC.mgf
- parameter: input_libraries
target: input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIST14-MATCHES.mgf
- parameter: input_libraries
target: input_libraries/PNNL-LIPIDS-NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-FAULKNERLEGACY.mgf
- parameter: input_libraries
target: input_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/PHENOLICSDB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf
- parameter: input_libraries
target: input_libraries/BERKELEY-LAB.mgf
- parameter: input_libraries
target: input_libraries/SUMNER.mgf
- parameter: input_libraries
target: input_libraries/CMMC-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/ELIXDB-LICHEN-DATABASE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf
- parameter: input_libraries
target: input_libraries/LDB_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf
- parameter: input_libraries
target: input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SCIEX-LIBRARY.mgf
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Dog_4h_01.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Dog_4h_02.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Dog_4h_03.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Dog_Blank_01.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Dog_Blank_02.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Dog_Blank_03.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_HUMAN_4h_01.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_HUMAN_4h_02.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_HUMAN_4h_03.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_HUMAN_Blank_01.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_HUMAN_Blank_02.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_HUMAN_Blank_03.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Mk_4h_01.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Mk_4h_02.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Mk_4h_03.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Mk_Blank_01.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Mk_Blank_02.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Mk_Blank_03.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Mou_4h_01.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Mou_4h_02.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Mou_4h_03.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Mou_Blank_01.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Mou_Blank_02.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Mou_Blank_03.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Rat_4h_01.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Rat_4h_02.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Rat_4h_03.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Rat_Blank_01.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Rat_Blank_02.mzXML
- parameter: input_raw_spectra
target: input_raw_spectra/s200525_Rat_Blank_03.mzXML
input_libraries/ 0000755 0000000 0000000 00000000000 14647327423 012763 5 ustar root root input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14647327423 034037 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgf ustar root root input_libraries/BMDMS-NP.mgf 0000777 0000000 0000000 00000000000 14647327423 030117 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgf ustar root root input_libraries/SUMNER.mgf 0000777 0000000 0000000 00000000000 14647327423 027607 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgf ustar root root input_libraries/GNPS-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14647327423 031307 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgf ustar root root input_libraries/PNNL-LIPIDS-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14647327423 033547 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf 0000777 0000000 0000000 00000000000 14647327423 034211 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgf ustar root root input_libraries/GNPS-IIMN-PROPOGATED.mgf 0000777 0000000 0000000 00000000000 14647327423 035135 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY-PROPOGATED/GNPS-IIMN-PROPOGATED.mgf ustar root root input_libraries/MONA.mgf 0000777 0000000 0000000 00000000000 14647327423 027051 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgf ustar root root input_libraries/NEO-MSMS.mgf 0000777 0000000 0000000 00000000000 14647327423 030161 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14647327423 040217 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf ustar root root input_libraries/PHENOLICSDB.mgf 0000777 0000000 0000000 00000000000 14647327423 031051 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgf ustar root root input_libraries/LDB_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14647327423 031433 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf 0000777 0000000 0000000 00000000000 14647327423 034405 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgf ustar root root input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14647327423 035611 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgf ustar root root input_libraries/GNPS-FAULKNERLEGACY.mgf 0000777 0000000 0000000 00000000000 14647327423 033267 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgf ustar root root input_libraries/MASSBANK.mgf 0000777 0000000 0000000 00000000000 14647327423 030163 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgf ustar root root input_libraries/PNNL-LIPIDS-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14647327423 033447 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgf ustar root root input_libraries/GNPS-BILE-ACID-MODIFICATIONS.mgf 0000777 0000000 0000000 00000000000 14647327423 037137 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY-PROPOGATED/GNPS-BILE-ACID-MODIFICATIONS.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf 0000777 0000000 0000000 00000000000 14647327423 034465 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgf ustar root root input_libraries/GNPS-NIST14-MATCHES.mgf 0000777 0000000 0000000 00000000000 14647327423 033107 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgf ustar root root input_libraries/UM-NPDC.mgf 0000777 0000000 0000000 00000000000 14647327423 027673 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgf ustar root root input_libraries/GNPS-SCIEX-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14647327423 033031 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgf ustar root root input_libraries/CMMC-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14647327423 031227 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-LIBRARY.mgf ustar root root input_libraries/LDB_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14647327423 031333 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgf ustar root root input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf 0000777 0000000 0000000 00000000000 14647327423 033757 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf 0000777 0000000 0000000 00000000000 14647327423 035555 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgf ustar root root input_libraries/GNPS-SUSPECTLIST.mgf 0000777 0000000 0000000 00000000000 14647327423 034205 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY-PROPOGATED/GNPS-SUSPECTLIST.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf 0000777 0000000 0000000 00000000000 14647327423 034271 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf 0000777 0000000 0000000 00000000000 14647327423 034767 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgf ustar root root input_libraries/GNPS-MSMLS.mgf 0000777 0000000 0000000 00000000000 14647327423 030665 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgf ustar root root input_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14647327423 036065 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-POSITIVE-LIBRARY.mgf ustar root root input_libraries/BERKELEY-LAB.mgf 0000777 0000000 0000000 00000000000 14647327423 031161 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14647327423 040117 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf ustar root root input_libraries/GNPS-COLLECTIONS-MISC.mgf 0000777 0000000 0000000 00000000000 14647327423 033715 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf 0000777 0000000 0000000 00000000000 14647327423 035557 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.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 14647327423 043036 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf 0000777 0000000 0000000 00000000000 14647327423 034771 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgf ustar root root input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14647327423 035525 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf ustar root root input_libraries/MMV_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14647327423 031527 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.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 14647327423 042147 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar root root input_libraries/MSNLIB-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14647327423 032135 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.mgf ustar root root input_libraries/MASSBANKEU.mgf 0000777 0000000 0000000 00000000000 14647327423 030647 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgf ustar root root input_libraries/ELIXDB-LICHEN-DATABASE.mgf 0000777 0000000 0000000 00000000000 14647327423 033707 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgf ustar root root input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14647327423 035633 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf ustar root root input_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14647327423 035765 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf ustar root root input_libraries/MIADB.mgf 0000777 0000000 0000000 00000000000 14647327423 027215 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgf ustar root root input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14647327423 035215 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgf ustar root root input_libraries/GNPS-EMBL-MCF.mgf 0000777 0000000 0000000 00000000000 14647327423 031343 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgf ustar root root input_libraries/IQAMDB.mgf 0000777 0000000 0000000 00000000000 14647327423 027457 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgf ustar root root input_libraries/GNPS-IOBA-NHC.mgf 0000777 0000000 0000000 00000000000 14647327423 031337 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgf ustar root root input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14647327423 036553 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf ustar root root input_libraries/MMV_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14647327423 031427 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgf ustar root root input_libraries/CASMI.mgf 0000777 0000000 0000000 00000000000 14647327423 027255 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgf ustar root root input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 0000777 0000000 0000000 00000000000 14647327423 040153 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf ustar root root input_libraries/COCONUT.psv 0000777 0000000 0000000 00000000000 14647327423 032167 2/data/nf_data/spectrallibraries/server/MGF/STRUCTURE/Chemwalker/COCONUT.psv ustar root root input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf 0000777 0000000 0000000 00000000000 14647327423 036765 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.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 14647327423 042736 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar root root input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf 0000777 0000000 0000000 00000000000 14647327423 037037 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf ustar root root input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf 0000777 0000000 0000000 00000000000 14647327423 034567 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgf ustar root root input_libraries/PSU-MSMLS.mgf 0000777 0000000 0000000 00000000000 14647327423 030465 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgf ustar root root input_libraries/XANTHONES-DB.mgf 0000777 0000000 0000000 00000000000 14647327423 031251 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgf ustar root root input_libraries/RESPECT.mgf 0000777 0000000 0000000 00000000000 14647327423 027777 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgf ustar root root input_libraries/LEAFBOT.mgf 0000777 0000000 0000000 00000000000 14647327423 027715 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgf ustar root root input_libraries/BILELIB19.mgf 0000777 0000000 0000000 00000000000 14647327423 030215 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgf ustar root root input_libraries/MSNLIB-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14647327423 032235 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-POSITIVE.mgf ustar root root input_libraries/HMDB.mgf 0000777 0000000 0000000 00000000000 14647327423 027011 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgf ustar root root input_raw_spectra/ 0000755 0000000 0000000 00000000000 14647327423 013321 5 ustar root root input_raw_spectra/s200525_HUMAN_4h_02.mzXML 0000777 0000000 0000000 00000000000 14647327423 034372 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_HUMAN_4h_02.mzXML ustar root root input_raw_spectra/s200525_Dog_Blank_01.mzXML 0000777 0000000 0000000 00000000000 14647327423 035322 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Dog_Blank_01.mzXML ustar root root input_raw_spectra/s200525_Mk_Blank_03.mzXML 0000777 0000000 0000000 00000000000 14647327423 035022 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Mk_Blank_03.mzXML ustar root root input_raw_spectra/s200525_HUMAN_4h_03.mzXML 0000777 0000000 0000000 00000000000 14647327423 034374 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_HUMAN_4h_03.mzXML ustar root root input_raw_spectra/s200525_Mk_Blank_02.mzXML 0000777 0000000 0000000 00000000000 14647327423 035020 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Mk_Blank_02.mzXML ustar root root input_raw_spectra/s200525_Rat_Blank_01.mzXML 0000777 0000000 0000000 00000000000 14647327423 035354 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Rat_Blank_01.mzXML ustar root root input_raw_spectra/s200525_Mk_4h_01.mzXML 0000777 0000000 0000000 00000000000 14647327423 033566 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Mk_4h_01.mzXML ustar root root input_raw_spectra/s200525_Dog_Blank_03.mzXML 0000777 0000000 0000000 00000000000 14647327423 035326 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Dog_Blank_03.mzXML ustar root root input_raw_spectra/s200525_Mk_Blank_01.mzXML 0000777 0000000 0000000 00000000000 14647327423 035016 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Mk_Blank_01.mzXML ustar root root input_raw_spectra/s200525_Mk_4h_02.mzXML 0000777 0000000 0000000 00000000000 14647327423 033570 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Mk_4h_02.mzXML ustar root root input_raw_spectra/s200525_Rat_Blank_02.mzXML 0000777 0000000 0000000 00000000000 14647327423 035356 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Rat_Blank_02.mzXML ustar root root input_raw_spectra/s200525_HUMAN_4h_01.mzXML 0000777 0000000 0000000 00000000000 14647327423 034370 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_HUMAN_4h_01.mzXML ustar root root input_raw_spectra/s200525_Dog_Blank_02.mzXML 0000777 0000000 0000000 00000000000 14647327423 035324 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Dog_Blank_02.mzXML ustar root root input_raw_spectra/s200525_Rat_Blank_03.mzXML 0000777 0000000 0000000 00000000000 14647327423 035360 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Rat_Blank_03.mzXML ustar root root input_raw_spectra/s200525_Mk_4h_03.mzXML 0000777 0000000 0000000 00000000000 14647327423 033572 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Mk_4h_03.mzXML ustar root root input_raw_spectra/s200525_Rat_4h_01.mzXML 0000777 0000000 0000000 00000000000 14647327423 034124 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Rat_4h_01.mzXML ustar root root input_raw_spectra/s200525_Mou_Blank_03.mzXML 0000777 0000000 0000000 00000000000 14647327423 035404 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Mou_Blank_03.mzXML ustar root root input_raw_spectra/s200525_HUMAN_Blank_02.mzXML 0000777 0000000 0000000 00000000000 14647327423 035622 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_HUMAN_Blank_02.mzXML ustar root root input_raw_spectra/s200525_Dog_4h_03.mzXML 0000777 0000000 0000000 00000000000 14647327423 034076 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Dog_4h_03.mzXML ustar root root input_raw_spectra/s200525_Mou_4h_01.mzXML 0000777 0000000 0000000 00000000000 14647327423 034150 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Mou_4h_01.mzXML ustar root root input_raw_spectra/s200525_Mou_Blank_02.mzXML 0000777 0000000 0000000 00000000000 14647327423 035402 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Mou_Blank_02.mzXML ustar root root input_raw_spectra/s200525_HUMAN_Blank_03.mzXML 0000777 0000000 0000000 00000000000 14647327423 035624 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_HUMAN_Blank_03.mzXML ustar root root input_raw_spectra/s200525_Dog_4h_02.mzXML 0000777 0000000 0000000 00000000000 14647327423 034074 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Dog_4h_02.mzXML ustar root root input_raw_spectra/s200525_Rat_4h_03.mzXML 0000777 0000000 0000000 00000000000 14647327423 034130 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Rat_4h_03.mzXML ustar root root input_raw_spectra/s200525_Mou_Blank_01.mzXML 0000777 0000000 0000000 00000000000 14647327423 035400 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Mou_Blank_01.mzXML ustar root root input_raw_spectra/s200525_Dog_4h_01.mzXML 0000777 0000000 0000000 00000000000 14647327423 034072 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Dog_4h_01.mzXML ustar root root input_raw_spectra/s200525_Mou_4h_03.mzXML 0000777 0000000 0000000 00000000000 14647327423 034154 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Mou_4h_03.mzXML ustar root root input_raw_spectra/s200525_HUMAN_Blank_01.mzXML 0000777 0000000 0000000 00000000000 14647327423 035620 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_HUMAN_Blank_01.mzXML ustar root root input_raw_spectra/s200525_Rat_4h_02.mzXML 0000777 0000000 0000000 00000000000 14647327423 034126 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Rat_4h_02.mzXML ustar root root input_raw_spectra/s200525_Mou_4h_02.mzXML 0000777 0000000 0000000 00000000000 14647327423 034152 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/s200525_Mou_4h_02.mzXML ustar root root input_supplemental_edges/ 0000755 0000000 0000000 00000000000 14647327423 014667 5 ustar root root inputfeatures/ 0000755 0000000 0000000 00000000000 14647327423 012466 5 ustar root root inputfeatures/211110_fbmn_last_quant.csv 0000777 0000000 0000000 00000000000 14647327423 035543 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/211110_fbmn_last_quant.csv ustar root root inputspectra/ 0000755 0000000 0000000 00000000000 14647327423 012311 5 ustar root root inputspectra/211110_fbmn_last.mgf 0000777 0000000 0000000 00000000000 14647327423 032702 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/211110_fbmn_last.mgf ustar root root job_dag.html 0000644 0000000 0000000 00000021514 14647330034 012036 0 ustar root root
Nextflow Cytoscape.js with Dagre
Nextflow Cytoscape.js with Dagre
job_parameters.yaml 0000644 0000000 0000000 00000002736 14647327423 013461 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: f9e3f27794384140b50d555bde197ce2
OMETAUSER: xat007
create_time: 2024-07-21 18:05:18 PDT-0700
description: 240704_FBMN_GNPS2-sildenafil_NP_data_comparative_metabolism
featurefindingtool: MZMINE
fragment_tolerance: '0.02'
input_libraries: /data/nf_data/server/nf_tasks/f9e3f27794384140b50d555bde197ce2/input_libraries
input_raw_spectra: /data/nf_data/server/nf_tasks/f9e3f27794384140b50d555bde197ce2/input_raw_spectra
input_supplemental_edges: NO_FILE
inputfeatures: /data/nf_data/server/nf_tasks/f9e3f27794384140b50d555bde197ce2/inputfeatures/211110_fbmn_last_quant.csv
inputspectra: /data/nf_data/server/nf_tasks/f9e3f27794384140b50d555bde197ce2/inputspectra
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/f9e3f27794384140b50d555bde197ce2/metadata_filename/Sildenafil_metabolism_metadata_batch.txt
min_peak_intensity: '0.0'
networking_max_shift: '1999'
networking_min_cosine: '0.5'
networking_min_matched_peaks: '6'
normalization: None
pm_tolerance: '0.02'
precursor_filter: 'yes'
publishdir: /data/nf_data/server/nf_tasks/f9e3f27794384140b50d555bde197ce2
task: f9e3f27794384140b50d555bde197ce2
window_filter: 'no'
workflow_version: SERVER:0.1.2;WORKFLOW:2024.06.24
workflowname: feature_based_molecular_networking_workflow
job_report.html 0000644 0000000 0000000 00013726501 14647330034 012632 0 ustar root root
[friendly_jepsen] Nextflow Workflow Report
Nextflow Report
Nextflow workflow report
[friendly_jepsen]
Workflow execution completed successfully!
Run times
22-Jul-2024 01:05:21 - 22-Jul-2024 01:09:43
( duration: 4m 22s )
142 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/f9e3f27794384140b50d555bde197ce2/job_parameters.yaml -w /data/nf_data/server/nf_work/f9e3f27794384140b50d555bde197ce2 -with-report /data/nf_data/server/nf_tasks/f9e3f27794384140b50d555bde197ce2/job_report.html -with-timeline /data/nf_data/server/nf_tasks/f9e3f27794384140b50d555bde197ce2/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/f9e3f27794384140b50d555bde197ce2/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/f9e3f27794384140b50d555bde197ce2' -c /app/launchserver/nextflow.config
CPU-Hours
0.4
Launch directory
/data/nf_data/server/nf_tasks/f9e3f27794384140b50d555bde197ce2
Work directory
/data/nf_data/server/nf_work/f9e3f27794384140b50d555bde197ce2
Project directory
/app/workflows_user/feature_based_molecular_networking_workflow
Script name
nf_workflow.nf
Script ID
7e0a32c1a85f47d9d7b672580d0f5461
Workflow session
deb4a65f-2d09-4c4f-ab08-3ebcaba8f854
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 00001077367 14647330034 013133 0 ustar root root
Processes execution timeline
Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)
metadata_filename/ 0000755 0000000 0000000 00000000000 14647327423 013210 5 ustar root root metadata_filename/Sildenafil_metabolism_metadata_batch.txt 0000777 0000000 0000000 00000000000 14647327423 045147 2/data/nf_data/useruploads/xat007/YJS/240222_fbmn_metabol/Sildenafil_metabolism_metadata_batch.txt ustar root root nextflow_stdout.log 0000644 0000000 0000000 00000174641 14647330035 013551 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` [friendly_jepsen] - revision: 7e0a32c1a8
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executor > local (70)
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executor > local (70)
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executor > local (70)
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executor > local (70)
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executor > local (70)
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executor > local (70)
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executor > local (70)
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executor > local (70)
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executor > local (82)
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executor > local (110)
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executor > local (136)
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executor > local (136)
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executor > local (137)
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executor > local (137)
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executor > local (137)
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executor > local (137)
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executor > local (137)
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executor > local (137)
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executor > local (137)
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executor > local (137)
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executor > local (137)
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executor > local (137)
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executor > local (137)
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executor > local (137)
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executor > local (137)
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executor > local (137)
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executor > local (137)
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executor > local (137)
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (137)
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[- ] process > librarymergeResults -
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[- ] process > librarygetGNPSAnnotations -
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (137)
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (137)
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (137)
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[- ] process > librarygetGNPSAnnotations -
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (137)
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[- ] process > librarymergeResults -
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[- ] process > librarygetGNPSAnnotations -
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (137)
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[- ] process > librarygetGNPSAnnotations -
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (137)
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[- ] process > librarygetGNPSAnnotations -
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (137)
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[- ] process > librarygetGNPSAnnotations -
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (137)
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[- ] process > librarygetGNPSAnnotations -
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (137)
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (137)
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (137)
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (137)
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (137)
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (137)
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (137)
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[- ] process > createNetworkGraphML -
executor > local (137)
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[- ] process > createNetworkGraphML -
executor > local (137)
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (137)
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (138)
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (138)
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (138)
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (138)
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[- ] process > librarymergeResults -
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[- ] process > librarygetGNPSAnnotations -
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (139)
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[- ] process > librarygetGNPSAnnotations -
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (140)
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (141)
[8a/2c2bd6] process > filesummary (1) [100%] 1 of 1 ✔
[93/a2ca58] process > quantification_table_reform... [100%] 1 of 1 ✔
[3c/bb0106] process > filter_spectra (1) [100%] 1 of 1 ✔
[ce/6f2650] process > librarySearchData (8) [100%] 65 of 65 ✔
[21/e9cb1a] process > librarymergeResults [100%] 1 of 1 ✔
[c8/8c4b57] process > summaryLibrary (8) [100%] 65 of 65 ✔
[42/3c67b4] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[9b/9dda9e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[bb/4b285a] process > calculatePairs (1) [100%] 1 of 1 ✔
[81/c8bee9] process > filterNetwork (1) [100%] 1 of 1 ✔
[19/9cfc97] process > createMetadataFile [100%] 1 of 1 ✔
[4a/ff1423] process > calculateGroupings (1) [100%] 1 of 1 ✔
[0c/36b19c] process > enrichClusterSummary (1) [ 0%] 0 of 1
[- ] process > createNetworkGraphML -
executor > local (142)
[8a/2c2bd6] process > filesummary (1) [100%] 1 of 1 ✔
[93/a2ca58] process > quantification_table_reform... [100%] 1 of 1 ✔
[3c/bb0106] process > filter_spectra (1) [100%] 1 of 1 ✔
[ce/6f2650] process > librarySearchData (8) [100%] 65 of 65 ✔
[21/e9cb1a] process > librarymergeResults [100%] 1 of 1 ✔
[c8/8c4b57] process > summaryLibrary (8) [100%] 65 of 65 ✔
[42/3c67b4] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[9b/9dda9e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[bb/4b285a] process > calculatePairs (1) [100%] 1 of 1 ✔
[81/c8bee9] process > filterNetwork (1) [100%] 1 of 1 ✔
[19/9cfc97] process > createMetadataFile [100%] 1 of 1 ✔
[4a/ff1423] process > calculateGroupings (1) [100%] 1 of 1 ✔
[0c/36b19c] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[64/497acd] process > createNetworkGraphML (1) [ 0%] 0 of 1
executor > local (142)
[8a/2c2bd6] process > filesummary (1) [100%] 1 of 1 ✔
[93/a2ca58] process > quantification_table_reform... [100%] 1 of 1 ✔
[3c/bb0106] process > filter_spectra (1) [100%] 1 of 1 ✔
[ce/6f2650] process > librarySearchData (8) [100%] 65 of 65 ✔
[21/e9cb1a] process > librarymergeResults [100%] 1 of 1 ✔
[c8/8c4b57] process > summaryLibrary (8) [100%] 65 of 65 ✔
[42/3c67b4] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[9b/9dda9e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[bb/4b285a] process > calculatePairs (1) [100%] 1 of 1 ✔
[81/c8bee9] process > filterNetwork (1) [100%] 1 of 1 ✔
[19/9cfc97] process > createMetadataFile [100%] 1 of 1 ✔
[4a/ff1423] process > calculateGroupings (1) [100%] 1 of 1 ✔
[0c/36b19c] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[64/497acd] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
executor > local (142)
[8a/2c2bd6] process > filesummary (1) [100%] 1 of 1 ✔
[93/a2ca58] process > quantification_table_reform... [100%] 1 of 1 ✔
[3c/bb0106] process > filter_spectra (1) [100%] 1 of 1 ✔
[ce/6f2650] process > librarySearchData (8) [100%] 65 of 65 ✔
[21/e9cb1a] process > librarymergeResults [100%] 1 of 1 ✔
[c8/8c4b57] process > summaryLibrary (8) [100%] 65 of 65 ✔
[42/3c67b4] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[9b/9dda9e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[bb/4b285a] process > calculatePairs (1) [100%] 1 of 1 ✔
[81/c8bee9] process > filterNetwork (1) [100%] 1 of 1 ✔
[19/9cfc97] process > createMetadataFile [100%] 1 of 1 ✔
[4a/ff1423] process > calculateGroupings (1) [100%] 1 of 1 ✔
[0c/36b19c] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[64/497acd] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
Completed at: 22-Jul-2024 01:09:44
Duration : 4m 23s
CPU hours : 0.4
Succeeded : 142
nf_cmd.sh 0000644 0000000 0000000 00000001201 14647327423 011344 0 ustar root root nextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/f9e3f27794384140b50d555bde197ce2/job_parameters.yaml -w /data/nf_data/server/nf_work/f9e3f27794384140b50d555bde197ce2 -with-report /data/nf_data/server/nf_tasks/f9e3f27794384140b50d555bde197ce2/job_report.html -with-timeline /data/nf_data/server/nf_tasks/f9e3f27794384140b50d555bde197ce2/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/f9e3f27794384140b50d555bde197ce2/job_dag.html -with-weblog http://localhost:4000/nf_weblog/f9e3f27794384140b50d555bde197ce2 -c /app/launchserver/nextflow.config nf_output/ 0000755 0000000 0000000 00000000000 14647330031 011600 5 ustar root root nf_output/GNPS-NUTRI-METAB-FEM-POS.mgf.tsv 0000644 0000000 0000000 00000000001 14647327435 016453 0 ustar root root
nf_output/BIRMINGHAM-UHPLC-MS-NEG.mgf.tsv 0000644 0000000 0000000 00000000001 14647327435 016325 0 ustar root root
nf_output/CMMC-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14647327435 014734 0 ustar root root
nf_output/GNPS-SCIEX-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14647327435 015635 0 ustar root root
nf_output/GNPS-EMBL-MCF.mgf.tsv 0000644 0000000 0000000 00000000001 14647327435 015002 0 ustar root root
nf_output/NEO-MSMS.mgf.tsv 0000644 0000000 0000000 00000000001 14647327435 014311 0 ustar root root
nf_output/MSNLIB-NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14647327435 015277 0 ustar root root
nf_output/RESPECT.mgf.tsv 0000644 0000000 0000000 00000000001 14647327434 014217 0 ustar root root
nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14647327435 022126 0 ustar root root
nf_output/MMV_NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14647327435 015034 0 ustar root root
nf_output/GNPS-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14647327436 014765 0 ustar root root
nf_output/GNPS-BILE-ACID-MODIFICATIONS.mgf.tsv 0000644 0000000 0000000 00000000001 14647327435 017057 0 ustar root root
nf_output/GNPS-PRESTWICKPHYTOCHEM.mgf.tsv 0000644 0000000 0000000 00000000001 14647327435 016514 0 ustar root root
nf_output/networking/ 0000755 0000000 0000000 00000000000 14647330034 013772 5 ustar root root nf_output/networking/network_singletons.graphml 0000644 0000000 0000000 00002261550 14647330034 021317 0 ustar root root
110480.31645498866
157624.74919728193
150500.4136537883
141707.0433951416
147052.70045139577
67163.33445373533
163839.17217661542
153266.76596093748
147734.06134663915
159774.5687139485
123639.51807633469
55147.45355818705
238957.94734460444
60327.358063354426
73999.31084411623
123885.43597851571
203792.9083747151
110480.31645498866
134052.53282613528
514.2873
10.53
10.53
0
10
109177.69446842444
142541.43246607255
164034.802193929
114390.99944921868
99304.04244417316
97714.17462984206
153853.79861907955
182182.10670776365
145887.49768009444
120113.97137805165
108668.02752038569
85426.1021358642
113181.98275248212
99285.75142537434
96142.5978343098
58880.54069506843
248827.0565430907
109177.69446842444
125859.56346724847
514.2873
10.27
10.27
0
10
3091514.9807099137
2955584.966666181
2844149.580822748
3480388.8817471326
2810684.8347338834
3144052.848042796
2838473.7230936773
2816699.0287467367
2871600.132898759
3857441.533482856
3103336.230011411
2856605.4206396453
2764764.248828121
3141608.999166664
3146496.696918929
2785219.921513671
2891727.524673683
3091514.9807099137
3023549.973688048
563.3767
33.91
33.91
0
11
35308.0271277883
41.53548464965784
58367.57361685692
26498.202406097407
0.0
103.8387116241446
3404.2917965164183
116735.14723371384
0.0
52996.404812194814
0.0
0.0
0.0
0.0
207.6774232482892
6808.583593032837
0.0
35308.0271277883
17674.78130621898
489.194
5.63
5.63
0
5
25631.65256989748
45.73337297058131
10867.957429890948
43939.78949762985
226.6961090087893
221.0038409144084
8938.01797972616
21735.914859781893
0.0
87879.5789952597
0.0
453.3922180175786
0.0
213.34081697591031
228.6668648529065
17876.03595945232
0.0
25631.65256989748
12838.69297143403
624.2838
6.08
6.08
0
15
14517200.559500406
15208662.506006874
24796141.15815552
17572443.86212677
10272163.252802936
15726943.090942284
5946966.299740702
21053131.6175944
28539150.69871664
19203611.49695984
15941276.227293694
13783882.521533614
6760443.9840722615
15800171.210254928
15653714.97162964
2745205.95115926
9148726.648322145
14517200.559500406
14862931.53275364
786.601
36.92
36.92
0
7
Suspect related to (2-{[3-(hexadecanoyloxy)-2-[octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium (predicted molecular formula SIRIUS: C41H85O13 / BUDDY: C44H84NO8P) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H) [M+H]+
nan
nan
143829.81695125313
206572.94184000648
162133.5775535582
13579.699133402475
28414.734015096048
290332.8147624208
381546.0715136714
139765.84243235257
184501.31267476385
12259.62325622556
14899.775010579397
19067.643930460617
37761.82409973148
277631.26977193163
303034.35975291
270424.7053652953
492667.4376620476
143829.81695125313
175201.37939562977
347.2415
25.6
25.6
0
9
336420.8819417519
695.0433419799733
225880.54690587355
195401.97872411096
83276.55531059258
25041.99788073217
313188.73438802065
451447.9994959512
313.0943157958943
390803.9574482219
0.0
166339.93886749254
213.17175369262085
48060.36425496413
2023.6315065002184
625452.1496421302
925.319133911133
336420.8819417519
168557.96264186598
505.1892
25.56
25.56
0
3
546050.014284668
557556.9329979919
542677.0946648048
557628.7048690339
569886.3146161857
539063.1760574392
549762.077999186
555001.6797816871
530352.5095479225
555769.4611404117
559487.9485976563
544608.4778528544
595164.1513795168
545086.4545055949
533039.8976092836
529783.9981427914
569740.1578555804
546050.014284668
551803.4736413299
718.627
2.18
2.18
0
2
870620.7580166424
269.5694578450537
300609.104297269
310926.3778645322
111227.33351689651
782161.4459325802
672301.5570749406
600995.8584934486
222.350101089479
621852.7557290643
0.0
221991.1419732665
463.5250605265412
1563862.9790395123
459.9128256479879
1344401.05484792
202.0593019612604
870620.7580166424
435445.1637372437
463.1786
20.93
20.93
0
3
289293.1004564211
198.89113369242463
25324.36909230556
56959.81594909661
3171.2672984695278
77904.10924112948
560370.4173942826
50395.162605387486
253.5755792236295
113919.63189819324
0.0
5892.29486694332
450.23972999573454
155808.21848225896
0.0
1120450.1944293224
290.6403592427591
289293.1004564211
144745.99579505678
493.1916
19.52
19.52
0
3
413580.0251705833
435703.217940102
596305.9355794224
1148688.401276051
243409.9866829552
0.0
134803.78423828425
558721.85371095
633890.0174478949
1260398.1304557552
1036978.6720963472
248780.1416862111
238039.83167969924
0.0
0.0
0.0
269607.5684765685
413580.0251705833
424641.6215553425
573.255
33.58
33.58
0
11
164953.09923269032
177447.4101523031
175450.2250563353
212770.20801772055
146490.1390513915
159769.95998699949
161520.7413500367
160305.47527140277
190594.97484126777
213123.6707044677
212416.74533097356
164230.1029529215
128750.17514986152
135052.87292130527
184487.0470526937
152053.37431335443
170988.10838671893
164953.09923269032
171200.25469249673
514.2875
15.28
15.28
0
25
30769.415941813437
17567.327653503286
0.0
0.0
0.0
0.0
120841.8589882918
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
153847.07970906715
87836.63826751644
30769.415941813437
24168.371797658358
573.2521
38.12
38.12
0
11
6703585.440763971
0.0
922846.6902356952
3036410.617018835
11095749.293783002
142201.8649060061
1561755.135966386
1845693.380471391
0.0
6072821.23403767
0.0
22191498.587566003
0.0
284403.7298120122
0.0
3123510.271932772
0.0
6703585.440763971
3351792.720381985
981.4107
18.7
18.7
0
15
145002.6240723063
211687.1776473146
211652.93063985187
193759.51559165452
131423.88517738858
231855.8728433229
123032.30004683434
200067.73316837568
223238.12811132803
168548.29814567056
218970.73303763848
97986.2237545166
164861.5466002605
170545.98062011725
293165.7650665286
87864.88467285149
158199.71542081717
145002.6240723063
178344.9008598104
514.2876
14.4
14.4
0
22
863310.2788994344
0.0
129622.28909159364
79457.38143712394
231866.9234655765
1593094.6401410408
124234.4631132512
259244.5781831873
0.0
158914.76287424788
0.0
463733.846931153
0.0
3186189.2802820816
0.0
248468.9262265024
0.0
863310.2788994344
431655.1394497172
943.3707
17.13
17.13
0
4
2289722.970021056
2233770.30980886
1907909.4926905325
1992298.0121168
1215703.513067932
3371151.024597015
2821671.157102509
1388954.0545225115
2426864.930858554
2156110.1785025983
1828485.8457310009
1183063.8207723
1248343.2053635644
3343007.23880136
3399294.8103926703
3377479.557506511
2265862.756698508
2289722.970021056
2261746.639914958
821.3819
33.65
33.65
0
11
25858.677860693344
53804.72298989663
45110.75014855963
21227.76338418577
35043.159027435286
62609.17610423779
35167.65346205646
42470.84656353764
47750.65373358162
11809.896422688777
30645.63034568277
18380.964025675446
51705.35402919512
41234.04042091872
83984.31178755687
15397.641870646134
54937.66505346679
25858.677860693344
39831.700425295
303.1452
11.79
11.79
0
12
7761.803430201207
98.14067039388031
134.45884902954103
0.0
2296.1231112442047
0.0
17219.278291213974
268.91769805908206
0.0
0.0
0.0
4101.542870519008
490.7033519694016
0.0
0.0
34438.55658242795
0.0
7761.803430201207
3929.972050297544
552.2682
5.71
5.71
0
15
115959.77209969275
0.0
3243.4633471705165
4822.330875091545
1577.516940340681
184507.3877296245
95748.7313570046
6486.926694341033
0.0
9644.66175018309
0.0
3155.033880681362
0.0
369014.775459249
0.0
191497.4627140092
0.0
115959.77209969275
57979.88604984638
869.3568
11.8
11.8
0
15
268198.93255159445
294302.72615535534
397996.4342805992
144241.5270602416
23933.62309132896
620655.2214025868
219427.34093261804
291721.1822469083
504271.68631429016
127925.3526300041
160557.70149047914
26653.32732523614
21213.918857421773
696300.9259855129
545009.5168196604
198393.8745703109
240460.8072949252
268198.93255159445
281250.8293534749
379.248
33.38
33.38
0
9
70262620.72469647
70923406.26336709
73375256.75023021
70405752.00687383
68635153.37630229
70621256.38205329
69927648.95469923
71773509.36668767
74977004.13377275
70828269.70730528
69983234.30644238
69504813.88406597
67765492.8685386
70618326.7026974
70624186.06140918
68588183.96272606
71267113.94667242
70262620.72469647
70593013.49403176
573.2548
33.92
33.92
0
11
190185.4831540528
157.04627730305867
20196.805625559533
52694.21437062579
5393.456096598385
87911.71439885451
309660.1330867514
39965.78760528574
427.823645833332
105388.42874125158
0.0
10786.91219319677
0.0
175823.42879770903
0.0
618962.8584328209
357.40774068196146
190185.4831540528
95171.26471567791
491.178
22.4
22.4
0
3
485049.0500372508
494583.97148654994
494757.6787613677
485820.27714135736
501647.9312284598
485159.6332412059
481697.0334371109
493248.6749930928
496266.6825296427
483580.62613901775
488059.9281436971
490095.9993126933
513199.8631442262
481024.3769629822
489294.88951942953
477295.5727784678
486098.4940957539
485049.0500372508
489816.5107619003
522.6758
2.03
2.03
0
2
817225.6136406868
860818.1205605711
408392.271261673
1315081.6840964705
1161700.145375905
741471.9458746132
568463.2888944829
431788.85585106415
384995.68667228194
1264708.6272075595
1365454.7409853816
1096396.838303731
1227003.4524480796
723857.7991214395
759086.092627787
569375.94771964
567550.6300693256
817225.6136406868
839021.8671006288
662.028
3.06
3.06
0
19
12839256.716327067
12969977.295665603
17248894.555265095
19079641.436309915
3771312.704420166
10330287.682284445
14092948.651702063
18328749.95576864
16169039.154761557
17774983.349867966
20384299.52275186
4883753.011437988
2658872.3974023443
14328106.057688195
6332469.306880695
8880691.206872553
19305206.096531574
12839256.716327067
12904617.005996335
782.5692
36.9
36.9
0
7
Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
nan
nan
1630148.001645015
1489931.8591809855
664342.4060294589
2332758.556021312
2554157.530884997
1909276.9816406255
339664.1774886069
702393.5627050782
626291.2493538394
2336000.2618375537
2329516.8502050694
2710913.724419749
2397401.337350246
2102811.0233121724
1715742.9399690786
298621.4359505216
380706.91902669217
1630148.001645015
1560039.930413
544.3455
35.85
35.85
0
7
Suspect related to Massbank:PR310846 LPC 18:1 (predicted molecular formula SIRIUS: C28H50NO7P / BUDDY: C35H45NO4) with delta m/z 21.984 (putative explanation: Sodium adduct|glyoxal-derived AGE; atomic difference: -1H,1Na|2C,-2H) [M+H]+
nan
1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3 + 21.984 Da
582703.0672617006
608063.7662986653
602581.3107572226
592596.3518287863
598087.4890451051
583233.2102214915
600418.7220483093
595795.1347621563
609367.4867522888
587706.7247746991
597485.9788828738
573164.6618000693
623010.3162901407
570250.8318834942
596215.5885594889
586597.9830880839
614239.4610085347
582703.0672617006
595383.4167801829
658.6082
2.04
2.04
0
2
1028637.1186880082
216.52502591959592
228528.07228464787
129920.74952621474
80235.31096707664
1200474.7896428658
932975.1868640146
457056.14456929575
0.0
259841.49905242948
0.0
160111.59043111172
359.03150304158765
2400700.6289925086
248.9502932230648
1865475.730394696
474.6433333333271
1028637.1186880082
514426.821856964
475.1805
23.44
23.44
0
3
66533.91026594538
233.5233167978947
467.6882877095516
5242.980823529587
217.96573689778572
155992.26852433506
4997.6805843861775
489.4705766804949
445.9059987386084
10485.961647059174
0.0
435.9314737955715
0.0
311510.8764634193
473.6605852508548
9747.311168772345
248.05000000001036
66533.91026594538
33383.71679137163
449.1658
20.02
20.02
0
3
818791.2900709057
836342.7431287151
851471.4180205356
849164.5197038981
804871.65681308
791435.8350681713
840891.6533933664
845386.6125716093
857556.2234694621
847520.3191643474
850808.7202434487
780609.7277113647
829133.5859147949
807232.8839922687
775638.7861440735
813206.9069149373
868576.3998717958
818791.2900709057
827567.0165998102
544.7389
2.26
2.26
0
2
2399861.0795305967
2417137.7374576824
2472838.6804492134
2437170.566761072
2243744.3688818305
2449071.913351231
2439671.513027351
2452762.9737825547
2492914.387115872
2468749.444335936
2405591.6891862075
2226061.1939322897
2261427.543831372
2439570.1495572864
2458573.677145177
2412161.636044916
2467181.390009785
2399861.0795305967
2408499.40849414
621.4192
34.23
34.23
0
11
1282033.381097491
1160626.704193682
1209254.0051127148
1288118.17251627
1085595.9234570258
1411426.795932612
1112255.3162093083
1210920.157647304
1207587.852578126
1319146.80625813
1257089.5387744098
1093658.0876399672
1077533.759274084
1682213.8803385347
1140639.7115266898
1104227.973603516
1120282.6588151008
1282033.381097491
1221330.0426455862
795.5446
35.01
35.01
0
11
52882.96306652524
58.01417975667369
7305.804720893856
4966.388727226263
1268.885830706281
69647.85242006929
49163.51141680909
14321.538543004344
290.0708987833685
9932.777454452524
0.0
2537.771661412562
0.0
139295.70484013858
0.0
98327.02283361818
0.0
52882.96306652524
26470.48862314096
540.2046
13.05
13.05
0
3
792486.3668504206
755125.4909768861
800752.8320902461
984102.8719811984
903827.3635082976
581334.2011450209
599012.3758435039
784265.5652579699
817240.0989225224
978302.1613110298
989903.5826513672
952808.5073014306
854846.2197151644
693283.8626904353
469384.5395996066
553771.7376912379
644253.0139957699
792486.3668504206
773805.9289136535
520.346
36.12
36.12
0
7
Suspect related to Massbank:PR310839 LPC 16:0 (predicted molecular formula SIRIUS: C26H50NO7P / BUDDY: C27H45N5O5) with delta m/z 24.007 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+
nan
1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 + 24.007 Da
108217.81019342452
159042.70837718903
142199.00044561774
101311.8617836302
195582.90209415683
99782.03365555825
129275.4984475709
151159.7261063642
133238.27478487126
107393.65245377584
95230.07111348458
155337.33621980785
235828.4679685058
65980.15138562006
133583.9159254964
61218.18480155464
197332.8120935872
108217.81019342452
133630.25928530682
514.2874
11.68
11.68
0
26
27769621.119281087
29289972.9665866
38217908.02293254
21452863.28321329
34223005.74213775
2500643.0969088743
46254565.069476746
38807664.723393954
37628151.32247111
40772055.49300048
2133671.0734261074
12690770.70565796
55755240.77861755
1393612.5104134115
3607673.6834043376
45184002.163939625
47325127.97501385
27769621.119281087
28529797.04293383
758.5698
36.9
36.9
0
7
Suspect related to Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 (predicted molecular formula SIRIUS: C39H81O13 / BUDDY: C42H80NO8P) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M+H]+
nan
nan
1323370.3134723504
1214243.5184941404
1160004.3710950718
1396990.4784464005
1377338.5301701864
1318249.2640249634
1091451.9361796048
911396.4291780588
1408612.313012085
1734970.8818374614
1059010.0750553391
1470746.5694371546
1283930.4909032185
1357362.123004456
1279136.4050454705
1142375.5639046216
1040528.308454588
1323370.3134723504
1268806.915983245
645.2757
29.57
29.57
0
11
14369694.227900714
14210358.9522484
14732150.0448213
14637639.34908328
14299765.405596262
13055925.998214029
14724652.15265792
14732174.737322403
14732125.352320194
14695990.116083542
14579288.582083017
14176243.906633869
14423286.904558657
13513395.399349682
12598456.597078368
14730666.980114063
14718637.325201778
14369694.227900714
14290026.590074556
332.3322
34.49
34.49
0
14
1457345.10777865
1464105.8965227853
1479902.9180940727
1479698.1069856882
1370755.6446419342
1492161.0005826692
1481109.8404492235
1425362.6774609338
1534443.158727212
1476300.9525000025
1483095.261471374
1383869.4743164284
1357641.8149674395
1504536.522128897
1479785.479036441
1496655.9124869884
1465563.7684114594
1457345.10777865
1460725.5021507174
737.5026
34.75
34.75
0
11
304724.32964151725
0.0
209288.4711673993
29519.85505918377
38351.57145862834
3683.647654808044
480967.2787637736
418576.9423347986
0.0
59039.71011836754
0.0
76703.14291725669
0.0
7367.295309616088
0.0
961934.5575275472
0.0
304724.32964151725
152362.1648207586
919.3701
12.51
12.51
0
15
4193521.434401222
463.25111076507767
4365212.964254827
1916707.5834065424
1316686.1996874132
866691.5697984156
2019663.39663277
8730425.928509654
0.0
3831775.656880472
1639.5099326121062
2633111.0040909112
261.3952839151996
1733383.1395968313
0.0
4038911.442928242
415.3503372980825
4193521.434401222
2096992.3427559936
377.1309
12.43
12.43
0
3
46940.74853273928
83343.1731629191
47558.53274164841
73347.25694215906
99971.26861355585
62230.22986727906
42602.51607450359
52908.66278306083
42208.40270023601
37016.70301456712
109677.810869751
72738.30629034413
127204.23093676752
39244.626829630535
85215.83290492759
32795.44374609374
52409.58840291343
46940.74853273928
65141.96084782919
303.145
13.86
13.86
0
24
40250.7340875122
56525.30948603515
56108.90384392291
26113.852128804545
35167.858272145626
59214.75505192056
65334.73963707468
53768.34766229241
58449.4600255534
9199.628170878072
43028.07608673102
25372.283795308555
44963.43274898271
36698.09723022459
81731.41287361654
76215.3135788573
54454.16569529205
40250.7340875122
48388.02178677367
303.145
11.25
11.25
0
1
1625756.2028845004
298.50713259887726
531019.7938848365
462537.7244298301
760412.8007221976
1817618.6630034372
493547.793002446
1061745.3510687249
294.236700948071
925075.44885966
0.0
1520547.49309621
278.1083481852177
3634962.15403605
275.17197082521113
986450.567361856
645.0186430358864
1625756.2028845004
813027.3550085496
477.1933
26.14
26.14
0
3
1424390.5739480583
40.566673507690695
1133667.8250869738
877489.4211617139
1153613.4234946717
331478.69227193086
64828.48953862532
2267335.650173948
0.0
1754776.0089558891
202.83336753845347
2307226.846989343
0.0
662957.3845438617
0.0
129656.97907725064
0.0
1424390.5739480583
712215.570310783
935.4046
17.2
17.2
0
4
239958.38442328916
223763.9911336159
22093.66317212429
211053.37668075543
722517.6027624767
103715.13850031524
99926.15777659096
32863.90304819749
11323.423296051093
214428.4962591552
207678.25710235568
749675.9316352851
695359.2738896683
106022.7995000203
101407.47750061016
96800.79167378756
103051.52387939431
239958.38442328916
231861.1877784525
498.289
26.94
26.94
0
23
(((3a,12a,16a)-3,12,16-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid
O=S(O)(CCNC(CC[C@@H](C)C1[C@H](O)C[C@@]2([H])[C@]3([H])CCC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)=O)=O
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)24-21(29)13-20-18-6-5-16-12-17(28)8-9-25(16,2)19(18)14-22(30)26(20,24)3/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16?,17-,18-,19+,20+,21-,22+,24?,25+,26-/m1/s1
14590.267835917308
7113.530874593049
0.0
684.0746520996139
3335.05520782472
3491.5562094625343
46748.810706889024
0.0
0.0
0.0
1368.1493041992278
1502.6240653482982
5167.486350301143
2732.215021870957
4250.897397054111
68716.50009236729
24781.12132141076
14590.267835917308
10851.899355255176
758.5699
38.15
38.15
0
7
Suspect related to Spectral Match to 1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine from NIST14 (predicted molecular formula SIRIUS: C40H75N3O10 / BUDDY: C40H75N3O10) with delta m/z 26.003 (putative explanation: unspecified|His->Tyr substitution; atomic difference: 1C,1N|3C,2H,-2N,1O) [M+H]+
nan
nan
1783508.3083896884
53.89981127929807
598432.2245586138
1039336.6809228512
1794817.5577350874
291819.170522919
734499.886762949
1196864.4491172277
0.0
2078403.8627893056
269.49905639649035
3589635.1154701747
0.0
583638.341045838
0.0
1468999.773525898
0.0
1783508.3083896884
891781.1041004839
513.1907
18.71
18.71
0
3
787522.5055380856
1011060.0430830484
586620.0882284543
211528.60841410345
97571.34768208826
2021732.3289954637
1579003.998232725
504621.0898815917
668619.0865753171
166979.317912598
256077.89891560888
76889.44809448234
118253.24726969424
1721970.6151151508
2321494.042875776
1467152.056686605
1690855.939778845
787522.5055380856
899291.2743105668
331.2477
21.64
21.64
0
9
23157111.521978386
8459.921399032619
7710992.094611049
12427349.339155529
25048201.87412329
3208481.1719466685
9518904.128607005
15417642.091427604
4342.097794494664
24840310.12002695
14388.558284098384
50090104.2571948
6299.491051788336
6411255.318239854
5707.025653483111
19026245.82300271
11562.434211298609
23157111.521978386
11582785.72168871
491.2104
18.72
18.72
0
3
96861.39588321936
152.83529575602668
2784.096424153661
1958.4619358316768
0.0
178410.04890797925
59382.97067947389
5568.192848307322
0.0
3916.923871663353
0.0
0.0
0.0
356585.7671179198
234.33069803874216
118236.0955782064
529.8457807413912
96861.39588321936
48507.1155894877
491.1774
21.81
21.81
0
3
457301.0745269206
467941.9636680176
478365.32870149735
470366.2639888917
464666.4907211101
441980.9062340495
457728.6058417969
465512.6229370116
491218.03446598304
485654.1713292644
455078.3566485189
449979.71095605474
479353.2704861655
458226.0011588543
425735.8113092447
427132.866253418
488324.3454301757
457301.0745269206
462621.5190974691
432.7512
2.03
2.03
0
2
830603.8543501444
858086.7977035646
854966.6373731027
844633.9895693157
852282.1978370006
818657.2180219422
851186.5873329112
848379.7302441
861553.5445021057
828581.830499288
860686.1486393433
826502.2298857322
878062.1657882693
809478.5534015707
827835.8826423137
840076.9277200316
862296.2469457906
830603.8543501444
844345.3260268546
620.651
2.11
2.11
0
2
2943615.1242067823
3506085.6919652503
3148413.2740067523
1593614.061017966
3476674.5763079785
5292201.406258023
2613348.722839361
3034356.2470849585
3262470.3009285466
893924.6672845412
2293303.4547513914
3347990.4095361256
3605358.7430798304
4787769.786298207
5796633.02621784
2654034.5108300806
2572662.934848641
2943615.1242067823
3224850.4080860163
319.2261
33.9
33.9
0
9
127937.45248897302
116882.5690404407
144428.00178100567
230.33581460316384
0.0
370242.895941823
97148.82028610246
152755.65301920593
136100.3505428054
0.0
460.6716292063277
0.0
0.0
375233.4729337567
365252.3189498894
111698.1364919025
82599.50408030242
127937.45248897302
122410.01076470688
466.3161
32.21
32.21
0
16
218115.1026076975
226.65960800425256
16242.578842498791
5384.102417836509
33473.426236255655
339.0252210311878
490415.2728216322
32266.0833585714
219.07432642619008
10509.007559977215
259.1972756958008
66513.54869596356
433.3037765477496
678.0504420623756
0.0
980608.822981913
221.7226613515223
218115.1026076975
109170.88110785087
435.1828
5.68
5.68
0
3
170104.12291723638
160168.96758594745
9383.94503547664
149458.64668156928
533874.7430072023
71363.23830479929
61602.15322891223
12605.357922464907
6162.5321484883725
148912.6021704101
150004.6911927285
556254.0671556605
511495.418858744
72534.35720926919
70192.1194003294
60214.23012837741
62990.07632944707
170104.12291723638
165136.54525159198
533.3273
26.94
26.94
0
23
21745622.27046204
11919.675046284998
18493755.01680401
20098535.695933048
13255033.222178953
1027124.762212066
1519406.1666427385
36983737.53400794
3772.4996000671695
40173908.15041952
23163.241446584
26502581.146183312
7485.298174591101
2046952.974704588
7296.549719543472
3020931.546994837
17880.786290639247
21745622.27046204
10878770.972754162
475.2161
17.29
17.29
0
3
SildenafilCitrate
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI=1S/C22H30N6O4S.C6H8O7/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
346450.13786958624
357408.937116568
345674.2772916006
350448.35546456417
374217.18395251455
338315.59369558474
350992.27706112154
344670.579246572
346677.97533662914
351843.66577388515
349053.0451552431
360542.0842115071
387892.2836935221
325191.2889113974
351439.89847977203
350003.07120456937
351981.4829176738
346450.13786958624
351929.5374930771
854.5607
2.19
2.19
0
2
4809610.118331304
637.3486707870485
4697597.242390644
6889672.794740863
12250.964202384956
6966.518557673134
419131.1476136626
9395194.484781288
0.0
13777406.49108673
1939.0983949941
23930.796406178804
571.1319985911085
13724.350422421769
208.68669292449889
837794.4689598997
467.8262674255349
4809610.118331304
2405123.733501045
491.2097
5.36
5.36
0
5
312937.6637896229
144.50884618733647
185651.5240691529
227827.04769776412
302236.5039731899
237.87297363026929
66752.48287578835
371032.8543043418
270.1938339640276
455654.0953955283
0.0
604473.0079463798
0.0
266.46385704040443
209.28209022013417
133261.8974448242
243.06830675252067
312937.6637896229
156541.0863179051
461.1987
9.24
9.24
0
3
79907.54739349773
57028.94556086831
68969.09238605751
77977.09960854083
77245.3350389201
45286.75759306843
72862.9477593282
74538.85899853516
63399.325773579854
112022.95938236488
43931.23983471678
109888.69219126382
44601.97788657637
43714.59829115807
46858.91689497879
59372.62810416673
86353.26741448969
79907.54739349773
68468.24647718301
514.287
7.23
7.23
0
13
164950.13736802113
89.94103063812311
157879.2739750213
242736.9600283916
415.2006660448701
108.7020416666669
11460.05928552374
315521.80818544497
236.73976459757696
485473.9200567832
0.0
830.4013320897401
0.0
217.4040833333338
0.0
22707.15318245444
212.96538859303865
164950.13736802113
82520.03919932964
608.2891
5.33
5.33
0
15
15309811.810362214
923.5613966827448
5503870.474625192
4375472.328681749
6752675.186147011
18870328.80257739
2774491.637365901
11006754.601682482
986.347567901608
8748786.541471088
2158.115892410282
13505350.372294022
0.0
37739902.23002656
755.3751282247208
5548265.306336925
717.9683948771117
15309811.810362214
7655367.685879448
461.2011
17.18
17.18
0
3
Suspect related to MLS001240224-01!sildenafil (predicted molecular formula SIRIUS: C17H28N6O9 / BUDDY: C28H28O6) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H) [M+H]+
nan
nan
561460.9065474038
600974.8259162802
730659.8041350815
131408.52112645435
770421.4511751807
538007.2642899571
735592.2904325359
201019.49076456725
1260300.117505596
57031.92144215896
205785.1208107497
774115.5497360228
766727.3526143385
553813.7342049134
522200.7943750007
1221323.836589357
249860.74427571511
561460.9065474038
581217.8662318419
377.2303
27.99
27.99
0
17
1109209.5835123723
1012065.2177649132
815057.1709606935
2074527.9692269403
1366224.36353038
906000.4259796152
141377.07349558422
829402.6472261552
800711.6946952319
2187378.030407316
1961677.9080465653
1393931.790385748
1338516.936675012
930517.7636826582
881483.0882765726
204817.6858599849
77936.46113118353
1109209.5835123723
1060637.4006386425
496.3426
37.67
37.67
0
7
Suspect related to Massbank:PR310841 LPC 18:3 (predicted molecular formula SIRIUS: C20H46N7O5P / BUDDY: C27H45NO7) with delta m/z -21.984 (putative explanation: glyoxal-derived AGE (reverse)|Sodium adduct (reverse); atomic difference: -2C,2H|1H,-1Na) [M+H]+
nan
1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,15-16,25,28H,5-8,11,14,17-24H2,1-4H3 - 21.984 Da
110711.3726439087
566.990819732157
6059.230845898953
38878.68762742487
988.3195966974886
169948.5063922221
62321.16419685873
11894.99459214784
223.46709965006517
75921.84730056762
1835.527954282124
1721.4948608144116
255.1443325805656
339644.0690880636
252.94369638061525
124374.45737795004
267.8710157674154
110711.3726439087
55639.181731820434
451.1792
4.11
4.11
0
5
1494801.6453889157
0.0
346035.4750616457
382934.4264158127
56622.14386698402
1354951.845274656
1596460.2228531912
692070.9501232913
0.0
765868.8528316254
0.0
113244.28773396804
0.0
2709903.690549312
0.0
3192920.4457063824
0.0
1494801.6453889157
747400.8226944578
436.1688
21.69
21.69
0
3
3811892.4245098415
73.0556886291483
3605574.800802704
3978966.8662150498
1910171.6125963628
12984.748525848308
22215.67235621141
7211149.601605409
0.0
7957933.7324300995
0.0
3819977.946749581
365.2784431457415
25969.497051696613
0.0
44431.34471242281
0.0
3811892.4245098415
1905982.7400992357
949.4201
17.26
17.26
0
4
SildenafilCitrate
nan
nan
5421994.566130619
6227766.121600118
5306141.48272919
1606083.9855951434
3627544.237203877
11182901.664939776
7401730.348858849
4534772.86308777
6077510.102370611
1235199.5609820548
1976968.410208232
3604237.206262004
3650851.268145749
10829288.530856537
11536514.799023015
6906474.669464721
7896986.028252975
5421994.566130619
5824880.343865368
355.2481
27.06
27.06
0
9
70821.12005045569
147519.25902944748
80617.63211263025
127899.25186665855
119192.28017591347
129093.75201263432
89048.03153192131
37655.09365071613
123580.17057454436
45006.22104402666
210792.28268929044
43024.67773246256
195359.8826193644
93350.97878605138
164836.5252392173
135068.6290390218
43027.43402482083
70821.12005045569
109170.18953995158
303.1452
15.86
15.86
0
8
32240.93378086349
37041.18023065196
10897.29617563879
3699.172966918962
8019.010493570943
56891.91053894039
93697.89485371955
9076.953039347323
12717.639311930254
3383.195768432661
4015.150165405263
4582.143138529483
11455.877848612405
44418.76785319004
69365.05322469072
99743.60910481792
87652.18060262117
32240.93378086349
34641.05700575773
329.2285
20.16
20.16
0
6
452070.2490305128
189.60796301269457
231702.3762783534
664675.9652343859
39992.92372192512
26793.435682921085
167484.9415662283
463404.7525567068
0.0
1329351.9304687718
0.0
79450.05602435306
535.7914194971712
53174.622970275865
412.24839556630167
334969.8831324566
0.0
452070.2490305128
226129.9284967628
491.2088
6.03
6.03
0
5
1226719.6671262693
1250858.1747093445
1243850.4828371275
1243697.7430195466
1247493.6678861035
1222016.497477717
1236886.2133685404
1232356.4962599997
1255344.469414255
1248524.1973988954
1238871.288640198
1207270.1528593854
1287717.1829128216
1223473.3447783913
1220559.6501770427
1221974.1443346755
1251798.2824024048
1226719.6671262693
1238788.9209178074
484.7184
2.1
2.1
0
2
265428.5686474412
156.4125161875399
32378.34015912376
115385.19780504088
353084.4769867758
6058.731747671766
157055.7062104595
64463.33996592208
293.3403523254385
230556.7563235064
213.63928657531676
706168.9539735516
0.0
12117.463495343532
0.0
313836.329478882
275.0829420369442
265428.5686474412
132792.49058181437
477.1941
10.01
10.01
0
3
188495.76867366544
177435.79928440324
6717.280629425073
168148.52825103744
579757.0878996277
82714.08236460362
77491.94075047802
11342.848511555969
2091.712747294178
170656.1474933877
165640.90900868716
600202.6080706791
559311.5677285761
80982.0936730957
84446.07105611153
79295.14561960871
75688.73588134734
188495.76867366544
182965.7839790344
480.277
26.97
26.97
0
23
10074865.821366308
3242.699621339419
6880866.055315099
2525389.315253301
2852319.5467563868
1206894.3879643553
11729801.997179976
13761029.236571426
702.8740587692249
5047346.047740133
3432.5827664693256
5703567.875479728
1071.218033045465
2407433.0820669653
6355.693861745193
23454952.86497328
4651.129386667886
10074865.821366308
5039054.260493823
449.1986
12.5
12.5
0
3
2243096.5562636764
2029864.8014311537
2219580.59710531
2499075.438753265
1615554.8963517218
3281020.5590002444
1067171.9030265345
2361752.691844081
2077408.5023665396
2563361.996256523
2434788.8812500066
1684486.4150805613
1546623.377622882
3438531.4296264662
3123509.6883740225
1167350.2485107502
966993.5575423186
2243096.5562636764
2136480.678847415
321.24
34.63
34.63
0
9
58879.584974317455
57.485592756144406
3278.87059668986
2733.448800008138
0.0
124340.37478514104
16989.98223584495
6270.313229598997
287.427963780722
5466.897600016276
0.0
0.0
0.0
248680.7495702821
0.0
33979.9644716899
0.0
58879.584974317455
29468.5352835368
407.1552
14.7
14.7
0
3
131707.17200199378
176.4612501983629
18865.80037851963
57252.25961023959
12210.006185353615
81161.07977686572
160219.93717950178
37507.11101826973
224.48973876952832
114295.9894247435
208.5297957356744
24420.01237070723
0.0
162322.15955373144
0.0
319990.58764251694
449.2867164866118
131707.17200199378
65941.81662609607
509.1854
18.07
18.07
0
3
3691492.533532553
5285957.111020703
2554589.1540263877
1284448.390174661
660938.9991634117
8454642.27377268
9489005.294246
2194465.328404135
2914712.979648639
1135610.42774231
1433286.3526070118
640891.8040824383
680986.1942443851
6462617.773247667
10446666.77429769
8023877.334186214
10954133.254305787
3691492.533532553
4488724.822276628
331.2487
22.89
22.89
0
9
82618.40769857792
522.9069496765137
12759.865734380104
9012.74813227335
1599.8149621073692
172249.71399243677
12231.14379943851
25192.590322926877
327.14114583333543
17530.656681213353
494.8395833333443
3199.6299242147384
0.0
343682.2288075766
817.1991772969508
23486.93275695808
975.3548419189382
82618.40769857792
41570.65732412722
433.1801
18.51
18.51
0
3
1957270.491180345
1961581.6756660184
2029445.5664534604
1985835.2391666612
1802763.2919759096
2028635.9205794528
1950450.398940424
2009079.6704264344
2049811.4624804864
1991684.248961604
1979986.229371719
1804821.3395312417
1800705.2444205768
2057901.5491862225
1999370.2919726844
1922865.6477962248
1978035.1500846236
1957270.491180345
1959426.0834231817
679.4609
34.5
34.5
0
11
34456.21669794104
89792.69376701661
57271.86178024278
98107.80554691574
80466.78380259198
42126.59346921794
32649.231563425717
30286.202580607
84257.52097987855
43086.71428198239
153128.89681184906
48730.16280167638
112203.40480350755
26531.174280924464
57722.01265751143
23646.829544514952
41651.63358233648
34456.21669794104
62124.45523247882
303.1453
15.17
15.17
0
8
5198622.635827731
6132092.3556756815
5668049.012206933
1847307.786040752
2412230.7107293177
9761480.370613636
8637719.599167895
5023286.22287679
6312811.801537077
1577649.0102693664
2116966.5618121373
2234583.461517231
2589877.9599414053
9506142.193095578
10016818.548131697
7651452.291379694
9623986.906956095
5198622.635827731
5665357.495751707
333.2646
27.08
27.08
0
9
688693.5784889121
558.2437927602103
519718.5198613486
217966.87951553345
126548.64465150204
169152.5651759846
689742.9464998118
1039076.2648343914
360.7748883056593
435630.6265310669
303.1325000000068
252347.8287078859
749.4605951182047
338064.5370186359
240.59333333333868
1378348.63535258
1137.2576470438428
688693.5784889121
344625.91114083614
477.1952
24.04
24.04
0
3
461177.9854534918
491973.37173710216
257519.5996529137
132485.49169026688
1441392.9111468531
105595.2450239052
445885.1454625456
270064.56137491943
244974.63793090804
110584.17043660465
154386.8129439291
1425365.791097007
1457420.0311966992
74095.25627746568
137095.23377034473
425780.1480814619
465990.1428436292
461177.9854534918
476575.678595297
337.2362
32.16
32.16
0
9
71842.28209041753
67995.42431490887
62003.745926330594
65854.8179455872
75800.35136590576
60492.296450642905
85443.05432484948
44799.6911797486
79207.80067291258
65630.5282820842
66079.1076090902
82759.69655383301
68841.0061779785
59323.10102952066
61661.49187176515
106698.39340690109
64187.71524279789
71842.28209041753
69918.8532026632
514.2871
7.12
7.12
0
13
168295.1258858338
163901.48269987007
287.7172142028828
641.9852592468171
1080.024016393019
828153.1287221791
328.6662522379515
0.0
575.4344284057655
530.387149047855
753.5833694457792
1678.7858538309667
481.2621789550719
839266.4564262902
817039.801018068
0.0
657.332504475903
168295.1258858338
166098.30429285194
464.3001
24.45
24.45
0
16
581001.3175236412
692533.082047261
830683.012404989
277246.3917778012
372796.2834868368
1051725.65963211
651384.6516255182
733027.3459860235
928338.6788239544
226675.0639896648
327817.7195659376
336240.8023134364
409351.7646602372
958635.5327677396
1144815.7864964802
650427.842561341
652341.4606896952
581001.3175236412
636767.1997854509
333.2638
25.75
25.75
0
9
305677.6905031534
43.74267019399021
216159.0638533224
102791.71464303588
106241.20565774031
51090.25061939491
288021.3481598752
432318.1277066448
0.0
205583.42928607177
0.0
212482.41131548063
0.0
102180.50123878982
0.0
575823.9829687803
218.71335096995108
305677.6905031534
152860.71658667372
566.2772
12.53
12.53
0
15
103441.29756236152
114780.28032141116
92144.37909549958
128217.39406510416
100776.25341225175
79741.25840024822
144674.659736328
120144.44746569823
64144.31072530092
75470.5439822998
180964.24414790847
77463.17489737949
124089.331927124
48503.84898286932
110978.66781762712
195624.4724835609
93724.8469890951
103441.29756236152
109110.78894188636
514.2875
16.21
16.21
0
28
36183.8693694133
81397.04509475103
28971.12081929533
51505.04193676765
100030.0081154988
51411.245920400026
62034.869368449
23206.69673120132
34735.544907389354
7916.06109879557
95094.02277473971
48774.15197536212
151285.86425563553
53888.00022314459
48934.49161765546
47134.436818562914
76935.30191833508
36183.8693694133
58790.45723208216
303.1452
14.1
14.1
0
24
595808.2587440591
146.87251383463638
337867.53851704905
175241.3776483156
86673.46278330479
278456.31802856445
611649.1311675004
675735.0770340981
0.0
350482.7552966312
0.0
173346.92556660957
0.0
556912.6360571289
0.0
1222563.8997658277
734.3625691731819
595808.2587440591
297977.5656289469
475.1795
26.67
26.67
0
3
Suspect related to Desmethylsildenafil (predicted molecular formula SIRIUS: C16H26N8O7S / BUDDY: C24H22N6O5) with delta m/z 13.979 (putative explanation: Thr->Asp substitution|Tryptophan oxidation to oxolactone|aldehyde and ketone modifications|hydroxylation difference carboxylation|proline oxidation to pyroglutamic acid|Oxidation, epoxidation; atomic difference: -2H,1O|-2H,1O|-2H,1O|-2H,1O|-2H,1O|1O,-2H) [M+H]+
nan
InChI=1S/C21H28N6O4S/c1-4-6-16-18-19(26(3)25-16)21(28)24-20(23-18)15-13-14(7-8-17(15)31-5-2)32(29,30)27-11-9-22-10-12-27/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,23,24,28) + 13.979 Da
854271.5165541593
0.0
639823.8698616537
541906.3021703088
701481.1908634454
154904.80780604028
97562.6206839501
1279647.7397233073
0.0
1083812.6043406175
0.0
1402962.3817268908
0.0
309809.6156120805
0.0
195125.2413679002
0.0
854271.5165541593
427135.7582770796
957.3865
17.2
17.2
0
4
178384.45135371294
98906.36425355633
85724.63440251668
285840.74862110126
1704.206380053205
194157.10411259969
125800.34550190228
170815.44168654378
633.8271184895834
562919.3556148374
8762.141627365112
2051.7691713256863
1356.6435887807238
31213.645080403643
357100.56314479565
124922.04521545413
126678.64578835043
178384.45135371294
138645.40780363462
465.1937
3.94
3.94
0
5
2966286.710252928
3213983.533310651
3013998.2771923845
2473900.412478128
2616878.8767650845
3372598.0254573547
3973300.017015997
2951593.1713549853
3076403.3830297845
2121455.160100903
2826345.664855353
2360163.6077832016
2873594.1457469678
3133632.163485717
3611563.887428993
4264589.448539839
3682010.5854921546
2966286.710252928
3090135.1217817897
645.2771
33.93
33.93
0
11
313368.14110733423
46.57631484222397
5102.814715957645
5606.400915893556
2585.119920628874
503324.8874414992
266917.5705614619
10205.62943191529
0.0
11212.801831787112
0.0
5170.239841257748
0.0
1006416.8933087873
232.88157421111987
533835.1411229238
0.0
313368.14110733423
156707.35871108822
891.3388
11.81
11.81
0
15
107648.06621043391
0.0
37182.7427241516
8951.417950058032
6364.716525103228
23733.221055043523
192888.06727172845
74365.4854483032
0.0
17902.835900116064
0.0
12729.433050206457
0.0
47466.442110087046
0.0
385776.1345434569
0.0
107648.06621043391
53824.03310521696
450.1473
23.27
23.27
0
3
862559.3214733935
0.0
558513.4006019954
55472.23342754107
69461.54219644675
7421.644381104769
1465529.4830763957
1117026.8012039908
0.0
110944.46685508214
0.0
138923.0843928935
0.0
14843.28876220954
0.0
2931058.966152791
0.0
862559.3214733935
431279.6607366968
897.3882
12.5
12.5
0
15
31087.01379820762
28609.400876749645
23456.72637603754
2997.2419821675558
5272.122020797723
20048.458760579488
97466.48754781084
24456.00751749669
22457.445234578398
1889.253474528018
4105.230489807092
2799.3155873108203
7744.928454284625
3533.834884440126
36563.08263671885
122756.65752726242
72176.31756835924
31087.01379820762
29848.20733747863
329.2281
20.01
20.01
0
6
81116.46129800007
3381.1633744313563
7689.477770697268
16777.346499613457
23218.237476173414
46092.293397450754
117466.70653714368
14400.1772501068
978.778291287737
32948.067383260124
606.6256159667938
44687.78583673099
1748.6891156158426
82344.59314577735
9839.993649124151
231201.6828741251
3731.730200162255
81116.46129800007
42248.81233621573
421.1667
5.29
5.29
0
3
1188051.7458002623
328.4322162322959
480318.99476879113
720200.847174746
962501.8509670012
225885.60552825956
582043.1466024396
960205.8473903908
432.1421471913607
1439958.3229435217
443.3714059702543
1925003.7019340023
0.0
451539.66082662
231.5502298990855
1163551.195906778
535.0972981007789
1188051.7458002623
594190.0890082475
608.2888
18.71
18.71
0
15
1714249.804618535
1692601.5724468448
908505.1283071594
2506941.221462354
2340643.193897466
1510532.5287417758
1250506.3702546947
975913.191922302
841097.0646920166
2454856.93989655
2559025.5030281586
2369971.840956045
2311314.5468388884
1519939.1055368243
1501125.9519467268
1250567.9447809549
1250444.7957284346
1714249.804618535
1703425.6885326903
678.0018
2.63
2.63
0
19
449413.6538006407
5214.324205478414
52106.130591388704
67389.07481611634
608616.4675532909
217434.8364892935
191023.43556520832
103515.21548690794
697.0456958694505
134159.0238105062
619.1258217264905
1216475.3245098053
757.6105967763239
413632.6126785383
21237.060300048837
379286.0925174456
2760.7786129709693
449413.6538006407
227313.9890030596
447.1825
9.21
9.21
0
3
139777.6608071513
157.5529925496406
74066.46574992368
188691.76987311317
4745.709678497315
37561.43789621988
44772.65130149841
148132.93149984736
0.0
377078.4032568362
305.1364893900523
9491.41935699463
0.0
75122.87579243975
0.0
89062.67412963866
482.6284733581506
139777.6608071513
69967.60689985048
477.1938
5.33
5.33
0
5
635016.3262565105
659267.5350683571
667404.8453222673
673400.2583414675
633836.6498600253
638761.360053711
622306.5397346979
626912.8434798137
707896.8471647209
668280.1526367185
678520.3640462164
637710.5047233095
629962.7949967409
645706.765813806
631815.954293616
596471.3646289044
648141.7148404914
635016.3262565105
647141.9306624335
853.5833
35.28
35.28
0
11
1550819.2518899536
0.0
1367015.8156010928
1621133.7987681564
859907.3179591391
5723.062878061944
23268.13451843268
2734031.631202185
0.0
3242267.597536313
0.0
1719814.6359182782
0.0
11446.125756123887
0.0
46536.26903686536
0.0
1550819.2518899536
775409.6259449766
971.4023
17.28
17.28
0
4
287860.15782838967
274738.71692887275
464279.6784379063
82231.44594640099
986.223650004126
0.0
858999.8388588446
279921.0505562338
648638.3063195787
73941.1774128217
90521.71447998028
1972.447300008252
0.0
0.0
0.0
1083466.1138728843
634533.5638448048
287860.15782838967
281299.4373786312
377.2296
27.87
27.87
0
17
874603.4170761906
0.0
86949.41009150194
48562.44934056606
150527.69269083676
1857096.830213008
43372.16035456361
173898.82018300387
0.0
97124.89868113212
0.0
301055.3853816735
0.0
3714193.660426016
0.0
86744.32070912722
0.0
874603.4170761906
437301.7085380953
921.3889
17.15
17.15
0
4
142358.84119215087
510.88345409596593
3791.447075600942
13466.826153717027
818.9898532765714
154175.8627100296
184921.18582299285
7093.883249598189
489.01090160369495
26933.65230743405
0.0
877.6025944468144
760.3771121063282
307805.04776385496
546.6776562042155
369084.02004542015
758.3516005655912
142358.84119215087
71434.86232312341
421.1699
15.37
15.37
0
3
148728.03057430076
138807.98869201555
328101.94653488015
167701.0873374408
136425.17111043478
16383.506374358984
70228.33680867602
366501.9714656622
289701.9216040981
163963.7086360654
171438.46603881626
195378.9064025881
77471.43581828148
17795.566367188003
14971.44638152997
0.0
140456.67361735203
148728.03057430076
143768.00963315816
821.3813
33.49
33.49
0
11
33256.80889118247
49538.175888195765
49806.85551154584
42055.13987069694
58851.07381913253
44880.29706164552
11394.095685424749
42274.585563802095
57339.12545928959
23700.99481160475
60409.28492978914
49825.28424473072
67876.86339353434
39112.32210921231
50648.27201407874
11370.85772656248
11417.33364428702
33256.80889118247
41397.49238968912
303.1446
11.05
11.05
0
1
118345.93809342444
168510.24399912928
102661.61723992928
126863.05941560876
157186.38720145673
189858.65602185056
140570.73535253905
87085.45662182626
118237.77785803226
91117.90943794744
162608.20939327005
111860.23174499517
202512.5426579184
195080.5027856445
184636.8092580566
106585.58987670884
174555.88082836926
118345.93809342444
143428.0910462769
514.2874
14.21
14.21
0
22
4079818.9101868807
4089975.449455647
4190672.7276570727
4036673.104815775
3998035.595799137
4009523.601899198
4189580.868935135
4192354.5723451735
4188990.882968972
4046767.9991080654
4026578.210523483
3964724.8410033993
4031346.350594875
4017537.6171862646
4001509.586612132
4177709.521291501
4201452.2165787695
4079818.9101868807
4084897.179821264
360.3629
35.03
35.03
0
14
11665002.047555676
11398053.396568278
2453036.7419411708
15142331.950239306
12651764.643534036
21921871.889522143
5488633.385073216
2557569.47334839
2348504.010533951
8848754.906359458
21435908.994119152
16965651.937236737
8337877.349831339
23865391.14530712
19978352.63373718
6087642.775526668
4889623.994619765
11665002.047555676
11531527.722061977
760.5838
36.91
36.91
0
7
Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC
InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1
39015.24180025227
89341.83765461433
71953.85589624017
78587.37890661629
52701.41768837493
60909.268012023975
56740.77813391111
31833.602220011333
112074.10957246902
33667.80879105641
123506.94902217617
22507.045205403538
82895.79017134632
58219.5946423747
63598.94138167325
48848.15814241535
64633.39812540686
39015.24180025227
64178.539727433286
303.1452
15.56
15.56
0
8
2550913.1978736776
2610860.182574888
2597871.1512529706
2602087.316246338
2616367.019116908
2509985.8572585857
2578122.107246612
2568251.163134888
2627491.139371053
2583189.79796755
2620984.8345251265
2532324.660090424
2700409.3781433925
2515005.295599222
2504966.4189179484
2555795.0725763035
2600449.141916921
2550913.1978736776
2580886.6902242824
446.763
2.2
2.2
0
2
35317.57941177727
0.0
3243.6753764495875
9296.472241371155
844.915581264499
9410.71420320637
65498.17112715156
6487.350752899175
0.0
18592.94448274231
0.0
1689.831162528998
0.0
18821.42840641274
0.0
130996.34225430312
0.0
35317.57941177727
17658.789705888634
422.1528
11.34
11.34
0
3
20898.695499647023
57.24860987752292
3004.20242851004
7144.505980580664
29005.34033766173
125.12348747253375
13110.688039586386
5722.161807632464
286.2430493876146
14289.011961161328
0.0
58010.68067532347
0.0
250.24697494506756
0.0
26221.376079172773
0.0
20898.695499647023
10477.972054762273
594.2738
10.02
10.02
0
15
139618.84423130902
138.60292871500704
10446.600861602798
53832.34567187759
8409.713655408234
216128.10289004003
60576.85482113137
20405.395263519316
487.8064596862819
107664.69134375518
0.0
16819.427310816467
0.0
432256.20578008005
0.0
120948.50145837398
205.20818388875327
139618.84423130902
69878.72358001201
477.1938
6.03
6.03
0
5
3213707.562933214
3337702.989975569
2270224.2071201564
1551530.8175467886
2135288.930876721
6419993.277525432
4001489.1492028586
2271209.6979439217
2269238.716296392
1433890.1234781954
1669171.5116153816
2075728.262727758
2194849.599025684
6181198.708433293
6658787.846617571
4106511.0220829034
3896467.276322814
3213707.562933214
3275705.276454391
315.2554
34.43
34.43
0
9
19286358.440519825
16990207.25671073
24149593.96191076
14180741.887908615
21207602.59650649
1743795.326487733
29409680.470262785
24677362.820765164
23621825.10305636
26515208.569121275
1846275.2066959608
15793433.990362436
26621771.20265055
1232403.3233050536
2255187.329670412
28213383.49904519
30605977.441480383
19286358.440519825
18138282.848615285
758.5698
36.79
36.79
0
7
Suspect related to Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 (predicted molecular formula SIRIUS: C39H81O13 / BUDDY: C42H80NO8P) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M+H]+
nan
nan
185983.89545306045
15643.358621173596
11929.240662822727
104377.10779613112
3107.2536818110143
115734.66478554782
268919.8682592724
23166.50589516704
691.9754304784155
204178.06679574575
4576.14879651642
5087.850122332256
1126.6572412897722
178646.99291527295
52822.3366558227
518840.061536784
18999.67498176067
185983.89545306045
100813.627037117
465.1945
4.46
4.46
0
5
173332.6545774902
156202.5136434651
171754.72098484283
187474.37532332345
109261.71612813312
132826.82265014655
222520.28546594232
171335.95472644045
172173.4872432452
176465.2041337481
198483.54651289876
124484.2928111573
94039.13944510894
102791.2758224283
162862.3694778648
291586.5453936766
153454.025538208
173332.6545774902
164767.58411047762
514.2874
15.45
15.45
0
25
108049.13704303386
156989.21366000967
167953.82018963617
100799.55316672758
173520.83342840572
114639.2362854614
105682.43368737795
172433.3150866699
163474.3252926024
112466.3811058348
89132.72522762035
140192.89129032384
206848.7755664877
69562.95241072586
159715.5201601969
45590.14532161471
165774.72205314122
108049.13704303386
132519.17535152176
514.2872
11.82
11.82
0
26
1263437.2754949585
1288130.744083207
1291242.523108729
1277371.9822229107
1289517.0066442974
1235833.74284907
1284954.794120407
1283345.253942983
1299139.7922744749
1272529.236561137
1282214.7278846845
1257484.4229042763
1321549.5903843185
1225637.463233378
1246030.0224647624
1278190.000833018
1291719.5874077962
1263437.2754949585
1275784.0097890827
582.6949
2.18
2.18
0
2
1197444.3134997971
1404774.826249716
945336.8146451832
477642.5061087036
719861.769484456
2386799.737299399
1975907.0218360412
813731.1819278976
1076942.4473624686
408884.1229785152
546400.8892388919
688528.2807954915
751195.2581734206
2390967.031586104
2382632.4430126944
1685110.9502109776
2266703.093461105
1197444.3134997971
1301109.5698747565
331.2483
25.36
25.36
0
9
28717.833562797005
58698.96806757814
29397.792169799777
65840.63809335325
47567.95921412145
25967.84388742065
49767.77071124272
10814.120750976506
47981.46358862306
29971.011569295253
101710.26461741125
34725.30705106595
60410.61137717695
25808.978135213245
26126.709639628058
42269.75030743406
57265.79111505137
28717.833562797005
43708.40081518757
303.1448
11.49
11.49
0
12
125841.1270701985
135822.509284367
127083.46788037108
117558.60556565358
112269.71287939452
108433.51660042332
188813.78796057124
127825.2751783854
126341.66058235678
95481.7806306152
139635.43050069193
97430.4707032876
127108.95505550149
79437.81838008625
137429.21482076042
229030.29045861805
148597.2854625244
125841.1270701985
130831.81817728277
514.2875
15.94
15.94
0
28
999886.1843450528
0.0
93561.09091471402
0.0
0.0
1141034.4969694011
1265119.8729785176
187122.18182942804
0.0
0.0
0.0
0.0
0.0
2282068.9939388023
0.0
2530239.745957035
0.0
999886.1843450528
499943.09217252646
392.1482
20.72
20.72
0
3
749388.1182483418
765004.2842264402
737663.3135479889
779991.1350634919
792849.1357724303
663398.6088285114
812078.8129745331
752452.7334539184
722873.8936420592
730078.1583937886
829904.111733195
822154.9605256347
763543.311019226
655066.7903321126
671730.4273249104
787187.9485362549
836969.6774128113
749388.1182483418
757196.2012373913
652.9463
2.3
2.3
0
2
4412173.721171314
603.3831758260065
856434.166000242
1086539.5686030807
638119.5299479322
4885911.488694492
3564938.0076221027
1711911.9997067675
956.3322937164206
2172177.4940447696
901.6431613922038
1276019.8323479518
219.22754791259692
9771822.977388984
0.0
7128936.302368097
939.7128761088117
4412173.721171314
2206388.5521735703
435.1841
11.82
11.82
0
3
Suspect related to Desmethylsildenafil (predicted molecular formula SIRIUS: C19H30O11 / BUDDY: C27H22N4O2) with delta m/z -26.015 (putative explanation: Alkyl loss (typically partial loss from ring)|Pro->Ala substitution; atomic difference: -2C,-2H|-2C,-2H) [M+H]+
nan
InChI=1S/C21H28N6O4S/c1-4-6-16-18-19(26(3)25-16)21(28)24-20(23-18)15-13-14(7-8-17(15)31-5-2)32(29,30)27-11-9-22-10-12-27/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,23,24,28) - 26.015 Da
89893.85580962925
208.277481614178
22286.672869473787
10599.842490603112
6086.103947753897
49886.92683456417
136395.7870857136
44351.48280125938
221.86293768819343
20645.38488582353
554.3000953826926
12172.207895507794
0.0
99773.85366912834
0.0
272526.34979642724
265.2243750000038
89893.85580962925
45051.06664562172
493.1907
13.66
13.66
0
3
102655.16106826784
0.0
7018.819457194004
41417.51864802044
2121.3443190765497
79792.27856887819
126287.94167750044
14037.638914388008
0.0
82835.03729604087
0.0
4242.688638153099
0.0
159584.55713775638
0.0
252575.88335500087
0.0
102655.16106826784
51327.58053413393
634.2315
18.0
18.0
0
-1
37060488.39896591
37317695.68083437
40335964.58701182
26687723.4475131
39783686.15379682
39425225.45351008
39712860.55766884
40585951.51431292
40085977.659710735
26147942.88678019
27227504.008246016
39662586.8697421
39904785.43785154
39223243.690195926
39627207.216824256
39682717.0337984
39743004.08153928
37060488.39896591
37189092.03990014
568.3
36.47
36.47
0
-1
19110.114682857264
34432.14301167092
5588.595614387511
18069.570452189106
8088.347063580819
81915.26368391931
20193.86742224373
3698.864464782716
7478.326763992307
12834.72503008016
23304.41587429805
6728.548688634229
9448.145438527406
54084.25106459562
109746.276303243
18204.18416619362
22183.55067829384
19110.114682857264
26771.1288472641
393.2199
9.21
9.21
0
-1
1294530.3745558276
1254341.0094083643
1241926.3719002244
1299302.8184167475
1283669.0722790586
1235419.9175537098
1311860.27976074
1320182.7222591145
1163670.0215413345
1303390.2732250914
1295215.363608404
1275140.9502815867
1292197.1942765303
1279733.005940751
1191106.8291666692
1294204.9210725958
1329515.638448884
1294530.3745558276
1274435.6919820958
352.2508
34.14
34.14
0
-1
55168.83199597169
84531.21309147133
33706.971870168054
4289.841026865582
20958.99988581342
131269.3043422445
159024.99559351607
19176.402041524285
48237.541698811816
4134.055940246511
4445.626113484653
15871.62061258955
26046.379159037297
105445.1700415039
157093.43864298507
131216.91134399426
186833.07984303788
55168.83199597169
69850.02254372151
351.2088
22.41
22.41
0
-1
1071881.052772954
1110553.190499839
1377952.1576932808
496172.9988606789
1191982.885307621
913531.8821419365
1476445.6841784655
1403830.438409834
1352073.8769767282
581260.3260546937
411085.67166666425
1162243.9967740937
1221721.773841148
725878.4854101654
1101185.2788737074
1486192.0172159846
1466699.351140947
1071881.052772954
1091217.1216363965
790.586
37.0
37.0
0
-1
3342261.4286657004
3357196.235410487
3388338.347926447
3302003.7213590443
3362999.6864298475
3339151.5389567465
3356150.8655183804
3335816.5057128943
3440860.190140001
3322560.74538414
3281446.697333948
3359620.584741195
3366378.788118499
3313353.093284543
3364949.9846289493
3379956.2142057274
3332345.5168310343
3342261.4286657004
3349728.832038093
674.5054
34.51
34.51
0
-1
64316.233619921855
100706.53883864748
45877.12987620032
130662.55039112334
55927.109878102645
73204.6222007853
106885.51880021166
31207.499816039915
60546.75993636072
20545.29132442212
240779.80945782457
68366.94425500491
43487.27550120038
62656.3344796142
83752.9099219564
138805.0982245281
74965.9393758952
64316.233619921855
82511.38622928466
303.1454
14.79
14.79
0
-1
1966297.215995768
1958646.159165536
1953496.5022143645
1972817.8006844083
1970916.703188489
1979238.8480928468
1935888.583723151
1946393.518517255
1960599.4859114736
1977674.6358528573
1967960.965515959
1956528.7579264448
1985304.6484505336
1976953.431040027
1981524.265145667
1973935.7366422552
1897841.430804047
1966297.215995768
1962471.687580652
658.5097
37.16
37.16
0
-1
12872.507440793855
12858.081172798664
12652.68892107904
12577.450331034364
13183.847564264935
11574.74729901123
14337.737418591736
13632.443193471308
11672.934648686773
11075.325666417468
14079.57499565126
14333.49341009013
12034.201718439745
11359.33834999084
11790.156248031612
13961.936583999544
14713.538253183928
12872.507440793855
12865.294306796264
467.301
10.56
10.56
0
-1
26806.57119396769
21078.410457641607
119712.45412902324
0.0
0.0
0.0
0.0
134032.85596983845
105392.05228820804
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
26806.57119396769
23942.49082580465
749.515
8.51
8.51
0
-1
Suspect related to Massbank:AU105406 Erythromycin|(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2- (predicted molecular formula SIRIUS: C33H68N10O9 / BUDDY: C38H72N2O12) with delta m/z 15.048 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+
nan
1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 + 15.048 Da
52829.65354800313
0.0
2238.5227818806998
1520.4401929143287
0.0
33335.96556033831
94979.20533487452
4477.045563761399
0.0
3040.8803858286574
0.0
0.0
0.0
66671.93112067661
0.0
189958.41066974905
0.0
52829.65354800313
26414.826774001573
408.1358
7.55
7.55
0
-1
95174.98042003583
78403.79010141602
44088.35139518226
89003.80197187292
65698.42576261387
110216.6568667298
124939.69030723067
57750.111307922336
30426.591482442203
71369.15303127033
106638.45091247551
82335.94763997389
49060.90388525386
141592.9194224244
78840.3943110352
122826.77069858817
127052.6099158732
95174.98042003583
86789.38526072592
514.2869
7.68
7.68
0
-1
758804.1242905068
735269.21103487
1147301.9463098124
177183.01596445552
94002.99784312036
904708.6931563272
1411986.6850397263
1082182.2757944746
1212421.61682515
84459.01399271433
269907.01793619664
27645.984067994326
160360.01161824638
989326.1465690064
820091.2397436484
1610407.201028345
1213566.1690511082
758804.1242905068
747036.6676626888
401.231
33.47
33.47
0
-1
42105.3277834706
129.464366775514
6052.6866554908775
7558.396868356062
65088.26135354098
10165.227508448254
16722.407989779127
12105.373310981757
0.0
15116.793736712125
0.0
129963.86987374864
212.652833333335
20108.73956678257
221.71545011393675
33231.86242912796
212.95355043029835
42105.3277834706
21117.396075123062
469.1668
9.21
9.21
0
-1
79505.99978112793
94217.2108757202
116209.01361280312
59340.33570087683
129048.99963902794
63803.93108380131
65905.74660561116
91317.21572049968
141100.81150510654
60905.20846895336
57775.46293280029
134613.53045090742
123484.46882714848
56109.327160624256
71498.53500697836
54584.71710465493
77226.77610656738
79505.99978112793
86861.60532842408
369.1591
14.12
14.12
0
-1
208619.7567458496
972.6438117370528
75905.55609568281
246396.71542589832
43063.94694096884
141540.81774973535
17073.965181681328
150973.5144812012
837.5977101643922
491820.1641390992
973.2667126973344
84997.60211578371
1130.2917661539689
282430.1743365476
651.4611629231803
32877.328656616264
1270.6017067463886
208619.7567458496
104796.20027879332
489.1966
30.23
30.23
0
-1
186729.70838928217
93151.02193846638
9669.308702850392
12577.877977218604
11806.223779856364
630579.6596006773
35068.755758768726
5891.804440511097
13446.812965189689
9496.270596110036
15659.485358327176
12328.826959126787
11283.620600585942
845398.1408740232
415761.1783273314
60533.49907663977
9604.012440897672
186729.70838928217
139940.36516387426
417.2216
20.7
20.7
0
-1
2027576.238545734
2047451.80582096
2087395.3344750928
1988011.604667152
2017247.311861152
2001516.7230680324
2093399.1368453049
2081964.1798779292
2092826.489072256
1982361.372962237
1993661.8363720663
1965167.2141878137
2069327.409534491
1989317.716537276
2013715.7295987888
2119070.709163414
2067727.564527196
2027576.238545734
2037514.0221833468
482.405
37.4
37.4
0
-1
46315.74849650069
43372.14331980379
20607.74398640953
12784.745338796029
9685.683936971009
19269.35214965817
161872.20412892647
20415.94975565595
20799.538217163117
10228.493342692222
15340.997334899836
14808.396851603182
4562.971022338836
31001.49664754232
7537.207651774028
155124.4058850098
168620.00237284316
46315.74849650069
44843.94590815224
309.2067
20.55
20.55
0
-1
265199.0275086266
229722.0035349531
75014.53295700088
39408.24113698341
771360.237925874
65722.7039429727
285796.8616461185
71759.74923706056
78269.31667694119
14299.686806844316
64516.79546712251
947192.2519467172
595528.2239050303
52648.16919952401
78797.23868642138
240095.28035298685
331498.44293925026
265199.0275086266
247460.51552178987
377.2288
32.15
32.15
0
-1
32274.716854237984
33096.20005450933
27323.006435139963
27673.475746078573
0.0
41017.03019166277
67413.77989898698
0.0
54646.01287027993
51236.30430323289
4110.647188924256
0.0
0.0
30487.70477783217
51546.355605493365
79649.57519012486
55177.98460784912
32274.716854237984
32685.458454373656
514.2873
38.1
38.1
0
-1
8414326.285113214
7542128.3796323985
7675295.84563119
9071815.348735748
8675734.866136033
8237338.946324212
6230951.655036843
9152829.234638471
6197762.456623909
9360982.009194247
8782648.688277252
8613379.934067376
8738089.79820469
8438802.38698116
8035875.505667262
6505637.860684811
5956265.449388874
8414326.285113214
7978227.332372805
304.2997
34.21
34.21
0
-1
289515.80987080873
344447.7327987875
216304.22247111
52363.02517323834
33474.41144053144
789386.2839008587
493380.9136882522
128947.73594665532
303660.70899556467
32829.22980936716
71896.82053710952
23954.329670613584
42994.49321044928
682139.7984806304
896632.7693210869
579707.9554467773
407053.8719297272
289515.80987080873
316981.77133479813
353.2272
21.67
21.67
0
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126047.57637085776
103548.12311677246
112332.1120777179
129811.90389211023
97963.9635517375
98299.24944917808
135582.01974833183
157282.38193888337
67381.8422165524
141536.7003907472
118087.10739347326
89101.89221708162
106826.0348863934
84638.60630973299
111959.89258862314
157678.30099784353
113485.73849882017
126047.57637085776
114797.84974381512
514.2874
16.5
16.5
0
-1
72287.59070975748
46132.10730853272
10816.383351898212
22933.37884053549
221776.9608369445
18886.17378657023
21636.34822977706
12642.756942036916
8990.00976175951
22529.423479105648
23337.334201965325
288699.0754714966
154854.84620239248
14008.25613087971
23764.09144226076
23558.441525268558
19714.254934285567
72287.59070975748
59209.849009145095
353.2246
18.05
18.05
0
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34412.265340393074
52845.23437862136
14216.411635437064
11648.849871012382
120922.36591659536
30663.59598439536
40692.52589009586
15904.530856323316
12528.29241455081
8127.984482421943
15169.715259602825
97074.52396738676
144770.207865804
28527.837397257437
32799.354571533295
22426.449998575907
58958.60178161581
34412.265340393074
43628.74985950721
353.2245
18.91
18.91
0
-1
43980.27743988849
94220.4632013672
22510.527216562885
25740.611653956086
80600.22378429667
193798.29584931943
22852.1930990041
25641.30712648517
19379.747306640595
23306.251340728737
28174.97196718343
79011.65605947874
82188.7915091146
69795.50716739908
317801.0845312399
22146.665505350717
23557.720692657484
43980.27743988849
69100.37032062784
393.2239
8.81
8.81
0
-1
252610.9794241251
280184.45404753427
135025.1303191985
192227.843137146
370083.7711280619
249454.033484426
385197.8056103161
118643.03103285718
151407.22960553982
169898.22711811317
214557.45915617884
357709.32832512417
382458.2139309997
250086.2637197773
248821.8032490746
366718.046924754
403677.5642958781
252610.9794241251
266397.7167358297
305.2329
15.13
15.13
0
-1
38639.34127610279
56516.46485711678
49175.68614435847
58663.7856429037
40836.194606933605
29256.06918706285
59957.77975179026
61380.5871667483
36970.78512196865
40654.72382588712
76672.84745992027
36538.37133494074
45134.01787892648
21445.42849121134
37066.70988291438
33177.59556172646
86737.96394185406
38639.34127610279
47577.903066609775
308.9766
38.74
38.74
0
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60277.42705157066
139415.10740975747
104862.57967592371
108651.74489141838
82069.499059845
111889.5528786927
91757.95964744053
108273.35210510262
101451.80724674476
40226.10344429516
177077.3863385416
40755.80466878253
123383.19345090743
59845.49250272632
163933.61325465908
52286.38253694662
131229.53675793443
60277.42705157066
99846.26723066407
303.1454
14.42
14.42
0
-1
120097.19982161646
32807.9068437497
92104.80740885362
72743.12831380403
18457.70422526169
74828.23734049649
124128.8893749995
94758.91356771044
89450.70124999684
145486.25662760806
0.0
36915.40845052338
0.0
75067.64171224133
74588.83296875165
248257.778749999
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120097.19982161646
76452.55333268308
320.1723
33.61
33.61
0
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9266091.562104762
10798793.92257099
13850972.579752846
8882143.269244855
9012569.737022774
9010878.99383643
9405649.131832471
10262935.681252424
17439009.478253268
8811576.08510846
8952710.453381248
8944012.029826572
9081127.444218976
9007860.00141338
9013897.98625948
9304074.012922972
9507224.250741972
9266091.562104762
10032442.742337877
391.2852
36.36
36.36
0
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20391.406756972254
34620.229503519724
20419.28344891366
15952.905239446009
46422.68219987998
26565.551624394702
28168.6681385956
12281.45915484627
28557.10774298105
11484.67425249226
20421.136226399754
38301.351176656106
54544.01322310384
23902.19673454788
29228.906514241524
15987.352466318756
40349.98381087244
20391.406756972254
27505.81813024599
393.2213
10.21
10.21
0
-1
137735.51859987376
105883.96631815592
16910.755780893855
202347.8337917582
102035.20786341353
131958.05007375064
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17194.382606404433
16627.128955383276
64854.58878417942
339841.07879933703
174591.74129628504
29478.674430541985
228201.17795674637
35714.922190754914
203835.70235575348
107758.02721476246
137735.51859987376
121809.74245901484
640.046
39.94
39.94
0
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1202846.3853665355
1217613.6141604818
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1251700.8941292234
1207227.2011165398
1166005.8804630504
1189610.9036702546
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16720.073058170576
25381.087880045547
15210.654120961486
24924.855020843534
8972.84358661907
25771.781869761093
30372.767747355112
11334.016284322128
19087.29195760084
15972.194133850158
33877.51590783691
6993.523243204764
10952.163930033375
30402.97594586179
21140.5877936604
18897.65568361404
41847.87981109618
16720.073058170576
21050.58046910806
303.1448
9.65
9.65
0
-1
4015777.894847554
4009760.604329488
4197012.584574685
4201581.127060902
4109240.304788616
3820819.5706783542
3735192.660840045
4192465.216465149
4201559.952684223
4297185.355609842
4105976.8985119634
4122740.653525492
4095739.95605174
3840545.67893921
3801093.462417498
3625952.569698078
3844432.7519820114
4015777.894847554
4012769.24958852
640.3197
29.58
29.58
0
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1209788.997966314
1233313.9648020891
1330256.268016767
1186582.1602319395
1164392.1381547132
1213920.3791886454
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1400954.785136732
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1191953.225236004
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1208285.047138685
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1231705.511510414
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1221551.4813842014
425.2193
36.4
36.4
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79346.82222470098
63593.2989290466
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23706.069729512463
12016.182286122705
284179.3094315593
15806.66712793979
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21821.256099548344
25590.883359476597
10931.29333943698
13101.071232808428
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248555.97562932325
20378.792320963534
11234.541934916051
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496.2734
18.66
18.66
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1135571.2524706223
1302247.2628358558
1021148.7298887124
1383924.4308023583
1263453.3755319717
1318402.6783228556
1107617.0737202968
1048887.6147977707
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1312091.8001712025
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1515815.431743367
1054094.4746394868
1161139.672801107
1135571.2524706223
1218909.2576532392
500.3808
30.27
30.27
0
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5329.542687898761
10760.223570628865
607.1081114807133
176.8951761627223
1482.286469067887
2330.641740122469
35627.48414948527
283.5677437591543
930.6484792022724
353.79035232544453
0.0
1422.7794086456354
1541.7935294901392
1776.706093292241
2884.577386952698
22810.86984147133
48444.09845749921
5329.542687898761
8044.883129263812
347.2389
14.38
14.38
0
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64257.94486594246
54644.50540136724
38396.3973206584
61652.67075988767
49572.75969879154
114846.3099635214
32787.987925415284
25244.09458251955
51548.70005879724
36129.03028971347
87176.31123006187
65895.27441446953
33250.244983113545
155088.6200165611
74603.99991048168
38932.70502644868
26643.27082438189
64257.94486594246
59451.22513365485
303.1453
18.5
18.5
0
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2634067.0093956725
3174305.602636232
4146112.179866532
2591532.736407067
2451111.091652024
2600676.955423997
2731498.56673014
2943128.2040494736
5349096.155683591
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2660885.482169595
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2577695.2534521525
2623658.6573958416
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2785748.741949052
2634067.0093956725
2904186.306015952
413.2697
36.33
36.33
0
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3212892.670373018
3270465.2150146305
3265258.930804219
3295838.2464203085
3217435.395201064
3181112.9605516004
3248749.180491928
3239910.700098917
3290607.161509522
3288800.4565999857
3302876.0362406312
3124900.97239806
3309969.8180040694
3196378.5338849085
3165847.3872182923
3214472.688883219
3283025.6721006376
3212892.670373018
3241678.9426938244
310.83
2.21
2.21
0
-1
8958625.78083537
8842955.254927246
12399176.10271424
6580469.403271486
11222275.506103309
1222106.565029908
13079925.0122876
12476574.772311198
12321777.433117276
12026559.29438355
1134379.5121594218
6872650.506832679
15571900.505373932
826845.6031164555
1617367.5269433602
12590498.72753296
13569351.29704224
8958625.78083537
8900790.517881308
780.5519
36.9
36.9
0
-1
Suspect related to PC(16:0/20:5); [M+H]+ C44H79N1O8P1 (predicted molecular formula SIRIUS: C39H78N3O10P / BUDDY: C44H78NO8P) with delta m/z 1.003 (putative explanation: C isotope; atomic difference: (13)C) [M+H]+
nan
nan
202339.9328500368
227163.68802547205
252515.23798889163
23635.378957265257
94190.24957092288
199077.3153670249
504340.8703046672
234542.87969807943
270487.5962797037
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15271.492119954324
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113843.46343221032
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474668.5476446534
534013.1929646808
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214751.81043775435
357.2601
31.31
31.31
0
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15031.529619110102
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5011.309579835248
30679.53415059408
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22146.92033419289
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28923.870671925848
32435.197629262304
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20777.92395779931
16829.17509410097
35359.43035840863
15031.529619110102
19202.67751372706
371.2363
10.19
10.19
0
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103331.09822273762
101211.0850344849
76832.15497220369
100877.28028493236
62199.63682777405
156476.82088508608
151338.24352183036
51083.92654713947
43251.25381815616
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122265.43779418926
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64711.772731323166
144772.34385538715
168181.29791478498
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38.65
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100474.46056636548
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104391.17716653644
514.2871
9.0
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200911.42524574787
197760.43946321617
170790.05721960458
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320915.18708879594
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194251.7273755086
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155473.17269759113
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315943.6403815918
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199335.93235448204
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11.15
11.15
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15380.910627985148
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8216.074229850776
32921.95529657241
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3220.0761510264106
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22854.63460248817
7554.381898165378
8877.766561536175
48507.31303134161
17336.59756180319
44601.91604929604
24615.47826307178
21643.74401952769
18512.327323756424
435.234
10.24
10.24
0
-1
62251.69417938437
60088.43080304974
201434.92828972885
26949.8637192688
19428.428569605487
16539.238683273386
41497.853194208765
221183.47196591197
181686.3846135457
20927.89625424196
32971.83118429565
17354.077154001847
21502.779985209123
12235.763719187416
20842.713647359356
39557.26180357864
43438.44458483888
62251.69417938437
61170.062491217046
311.1528
16.09
16.09
0
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12043.330628429158
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8139.143698877975
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14440.315981196083
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14314.761059768682
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12488.314642604822
379.2472
6.81
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0
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92129.98376511644
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16851.383943227196
198.81981557210727
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29974.79985768648
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397.63963114421455
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419854.0417199709
451669.1097387701
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92129.98376511644
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462.28
26.72
26.72
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29944.725489664703
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35543.94143371072
889.7889098841302
22716.87354700977
17559.628770296735
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35692.835762481685
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238.8440423685689
1540.7337773996917
24290.2624399007
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18768.702207260136
73151.12987023925
80677.60309828701
29944.725489664703
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451.2199
5.13
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484828.9585979817
522412.38331062905
30108.341756083257
179232.12349060076
17705.17297932944
65369.223194681945
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145300.74412801125
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2237733.7457177727
2213643.2409838904
484828.9585979817
503620.6709543054
311.2133
29.99
29.99
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54940.46207562964
0.0
7573.654116869606
8183.909813583367
75190.56443827305
23347.023298578915
23056.00352176918
15147.308233739212
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16367.819627166737
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150381.1288765461
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46694.04659715783
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46112.00704353836
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54940.46207562964
27470.231037814825
485.1413
9.18
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0
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47868.988377466834
54.22422047932787
15705.1021888733
21414.908615620945
1529.928310203563
11501.50232131956
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42829.81723124189
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23003.00464263912
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139042.0590152995
271.12110239663934
47868.988377466834
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507.1705
18.32
18.32
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12653.94944183757
14899.282095658356
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13111.035266743978
7747.909431976314
16465.6111117045
14274.473367940276
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11092.445223999044
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14449.115053466818
18482.107169942185
12562.262235310856
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12653.94944183757
13776.615768747964
348.2162
1.71
1.71
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88039.08607149255
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115923.32852661122
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112071.7839980063
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147269.81893147802
158222.00213175468
88039.08607149255
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355.2461
24.74
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17916.03347361259
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141650.1329311747
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640.0468
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273677.0026206726
65.60783249308234
28839.50480067952
40579.46732799275
23120.97165871684
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235422.2975503131
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328.0391624654117
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470844.5951006262
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273677.0026206726
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473.1395
11.8
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159525.11608778898
239297.4020214231
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30867.406006266207
103878.50757583622
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385563.2429900104
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18960.92224243164
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146512.07366333014
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327034.6289017747
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159525.11608778898
199411.259054606
375.2105
22.92
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746410.8729394168
698538.4568276063
1138594.338606435
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299976.64097289025
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1011627.290600271
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343828.60336869303
47.11682012939558
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306912.2918786619
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171937.8600944112
529.1659
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66028.92399644059
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213.62005614725445
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4038464.57654036
4001453.506772461
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3912453.1929256073
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3864213.4633707567
4123467.448587226
3991265.978056672
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616.4637
34.23
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22881.522848941524
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732.2672252769485
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430.2364
13.83
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2130760.890680034
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2635115.5967590385
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4230339.147817981
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3155066.194476744
2661625.839171037
4183957.421000026
4053723.258142479
361.2366
34.55
34.55
0
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80217.57071025077
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151066.57495826704
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19101.406957982374
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20.96
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33157.27422996014
48736.898433549
8933.070665267953
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45594.412096166
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40947.086331754566
409.2011
8.83
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127295.5076172526
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111531.59403552247
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160500.5936648478
514.2874
11.44
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55012.25627319335
34636.612556477856
133637.6147255452
10215.079998525043
13546.8613082375
9583.690253092467
57138.92578877776
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Cosine
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373.122
373
0.8333
0
10310
10331
15
Cosine
0.8333
-0.0
0
1.0
0
26894
26860
22
Cosine
1.0
21.982
21
0.8948
0
10345
10351
4
Cosine
0.8948
-7.966
-7
0.7187
0
10345
10315
4
Cosine
0.7187
14.016
14
0.6846
0
10345
10326
4
Cosine
0.6846
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-199
0.684
0
28
18
11
Cosine
0.684
-32.201
-32
0.5946
0
28
82
11
Cosine
0.5946
-141.921
-141
0.6806
0
28
20
11
Cosine
0.6806
83.879
83
0.686
0
28
30
11
Cosine
0.686
-248.127
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0.6665
0
28
2
11
Cosine
0.6665
25.837
25
0.6746
0
28
45
11
Cosine
0.6746
176.105
176
0.528
0
28
47
11
Cosine
0.528
0.001
0
0.6653
0
28
18541
11
Cosine
0.6653
0.0
0
1.0
0
7644
12790
12
Cosine
1.0
56.021
56
0.6751
0
25030
10331
15
Cosine
0.6751
339.071
339
0.6575
0
25030
24893
15
Cosine
0.6575
21.982
21
0.7966
0
24902
24893
15
Cosine
0.7966
-60.022
-60
0.5466
0
12458
27
9
Cosine
0.5466
-45.983
-45
0.5326
0
12458
46
9
Cosine
0.5326
-48.0
-48
0.5708
0
12458
162
9
Cosine
0.5708
-47.999
-47
0.558
0
12458
169
9
Cosine
0.558
-48.164
-48
0.6385
0
2
18
11
Cosine
0.6385
-106.206
-106
0.6172
0
2
20
11
Cosine
0.6172
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-164
0.6303
0
2
30
11
Cosine
0.6303
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-248
0.6304
0
2
18541
11
Cosine
0.6304
-72.021
-72
0.6195
0
2
10460
11
Cosine
0.6195
-222.29
-222
0.6064
0
2
45
11
Cosine
0.6064
-72.022
-72
0.6468
0
2
47
11
Cosine
0.6468
-89.925
-89
0.6349
0
258
217
2
Cosine
0.6349
135.932
135
0.5622
0
258
185
2
Cosine
0.5622
15.974
15
0.5068
0
2343
126
19
Cosine
0.5068
23.999
23
0.6835
0
10330
15506
7
Cosine
0.6835
-23.999
-23
0.7561
0
10330
6
7
Cosine
0.7561
-238.224
-238
0.6677
0
10330
23
7
Cosine
0.6677
-262.223
-262
0.6271
0
10330
65
7
Cosine
0.6271
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-286
0.5518
0
10330
69
7
Cosine
0.5518
-21.985
-21
0.7402
0
10330
10318
7
Cosine
0.7402
-23.999
-23
0.7561
0
10330
10322
7
Cosine
0.7561
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-214
0.7018
0
23
15506
7
Cosine
0.7018
214.224
214
0.7726
0
23
6
7
Cosine
0.7726
24.0
24
0.7153
0
23
65
7
Cosine
0.7153
48.003
48
0.6762
0
23
69
7
Cosine
0.6762
-216.238
-216
0.7462
0
23
10318
7
Cosine
0.7462
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-214
0.7726
0
23
10322
7
Cosine
0.7726
-37.957
-37
0.5441
0
185
132
2
Cosine
0.5441
-39.996
-39
0.7649
0
10516
10325
3
Cosine
0.7649
2.013
2
0.7927
0
10516
10329
3
Cosine
0.7927
0.036
0
0.6697
0
10516
10309
3
Cosine
0.6697
-13.979
-13
0.7816
0
10516
10311
3
Cosine
0.7816
-25.982
-25
0.7836
0
10516
10312
3
Cosine
0.7836
0.001
0
0.6658
0
10516
10574
3
Cosine
0.6658
-2.015
-2
0.681
0
10516
10898
3
Cosine
0.681
-72.035
-72
0.5548
0
30797
10320
3
Cosine
0.5548
91.039
91
0.5408
0
30797
24986
3
Cosine
0.5408
-108.207
-108
0.7597
0
105
122
2
Cosine
0.7597
-97.976
-97
0.5754
0
105
42
2
Cosine
0.5754
-60.02
-60
0.6629
0
105
93
2
Cosine
0.6629
37.956
37
0.749
0
105
81
2
Cosine
0.749
111.988
111
0.5148
0
105
217
2
Cosine
0.5148
-75.912
-75
0.6761
0
105
132
2
Cosine
0.6761
-58.042
-58
0.7572
0
18
20
11
Cosine
0.7572
-116.083
-116
0.74
0
18
30
11
Cosine
0.74
-174.125
-174
0.7046
0
18
45
11
Cosine
0.7046
-232.164
-232
0.655
0
18
82
11
Cosine
0.655
-199.962
-199
0.6321
0
18
18541
11
Cosine
0.6321
-58.039
-58
0.6403
0
45
82
11
Cosine
0.6403
-116.084
-116
0.7073
0
45
20
11
Cosine
0.7073
-58.042
-58
0.7197
0
45
30
11
Cosine
0.7197
-25.837
-25
0.6252
0
45
18541
11
Cosine
0.6252
-238.224
-238
0.647
0
65
15506
7
Cosine
0.647
238.224
238
0.7106
0
65
6
7
Cosine
0.7106
24.003
24
0.6354
0
65
69
7
Cosine
0.6354
-240.238
-240
0.6914
0
65
10318
7
Cosine
0.6914
-238.224
-238
0.7106
0
65
10322
7
Cosine
0.7106
0.0
0
1.0
0
26844
26896
26
Cosine
1.0
-0.0
0
0.8204
0
6
15506
7
Cosine
0.8204
262.227
262
0.6441
0
6
69
7
Cosine
0.6441
-2.014
-2
0.873
0
6
10318
7
Cosine
0.873
0.0
0
1.0
0
6
10322
7
Cosine
1.0
0.001
0
0.6282
0
10460
47
11
Cosine
0.6282
-28.031
-28
0.745
0
5
12
14
Cosine
0.745
-116.081
-116
0.6264
0
30
82
11
Cosine
0.6264
-58.042
-58
0.7487
0
30
20
11
Cosine
0.7487
-83.879
-83
0.6487
0
30
18541
11
Cosine
0.6487
-21.982
-21
0.8578
0
10690
10413
15
Cosine
0.8578
-353.093
-353
0.7827
0
10690
10439
15
Cosine
0.7827
-58.053
-58
0.7039
0
10320
10325
3
Cosine
0.7039
-59.038
-59
0.6341
0
10320
10872
3
Cosine
0.6341
-15.017
-15
0.6746
0
10320
24889
3
Cosine
0.6746
0.0
0
1.0
0
12210
12098
24
Cosine
1.0
-0.0
0
1.0
0
12606
7206
1
Cosine
1.0
-42.009
-42
0.7911
0
10329
10325
3
Cosine
0.7911
14.017
14
0.7048
0
10329
10308
3
Cosine
0.7048
-1.977
-1
0.6846
0
10329
10309
3
Cosine
0.6846
-15.992
-15
0.8099
0
10329
10311
3
Cosine
0.8099
-27.995
-27
0.8172
0
10329
10312
3
Cosine
0.8172
2.014
2
0.6959
0
10329
10574
3
Cosine
0.6959
41.025
41
0.6844
0
10329
10872
3
Cosine
0.6844
14.016
14
0.7353
0
10315
10351
4
Cosine
0.7353
14.016
14
0.7611
0
10315
10313
4
Cosine
0.7611
-35.998
-35
0.5645
0
10315
10321
4
Cosine
0.5645
-21.982
-21
0.8621
0
10315
10326
4
Cosine
0.8621
18.012
18
0.6207
0
178
240
23
Cosine
0.6207
-35.038
-35
0.5621
0
178
245
23
Cosine
0.5621
-262.227
-262
0.5649
0
15506
69
7
Cosine
0.5649
2.014
2
0.7851
0
15506
10318
7
Cosine
0.7851
-0.0
0
0.8204
0
15506
10322
7
Cosine
0.8204
-21.98
-21
0.5966
0
10319
10308
3
Cosine
0.5966
0.001
0
0.5583
0
2341
162
9
Cosine
0.5583
2.016
2
0.5204
0
2341
379
9
Cosine
0.5204
2.017
2
0.5468
0
2341
46
9
Cosine
0.5468
0.001
0
0.6029
0
2341
169
9
Cosine
0.6029
15.994
15
0.6616
0
10308
10309
3
Cosine
0.6616
14.016
14
0.6833
0
10308
10336
3
Cosine
0.6833
16.031
16
0.6479
0
10308
10574
3
Cosine
0.6479
-13.982
-13
0.6171
0
30818
10898
3
Cosine
0.6171
51.967
51
0.5796
0
217
93
2
Cosine
0.5796
149.944
149
0.5048
0
217
81
2
Cosine
0.5048
187.9
187
0.5309
0
217
132
2
Cosine
0.5309
32.295
32
0.5874
0
132
122
2
Cosine
0.5874
-173.888
-173
0.5219
0
132
42
2
Cosine
0.5219
-135.933
-135
0.648
0
132
93
2
Cosine
0.648
-37.956
-37
0.6772
0
132
81
2
Cosine
0.6772
-12.022
-12
0.5336
0
27
162
9
Cosine
0.5336
-18.01
-18
0.5357
0
27
79
9
Cosine
0.5357
-2.014
-2
0.6141
0
27
88
9
Cosine
0.6141
-36.022
-36
0.5712
0
27
111
9
Cosine
0.5712
-12.023
-12
0.5324
0
27
169
9
Cosine
0.5324
2.016
2
0.5346
0
19336
30793
16
Cosine
0.5346
12.0
12
0.6761
0
11143
10324
3
Cosine
0.6761
14.016
14
0.7463
0
11143
10312
3
Cosine
0.7463
26.016
26
0.5097
0
11143
10340
3
Cosine
0.5097
14.016
14
0.6068
0
11143
11885
3
Cosine
0.6068
13.03
13
0.5103
0
11143
24942
3
Cosine
0.5103
-53.05
-53
0.5217
0
245
240
23
Cosine
0.5217
40.032
40
0.7046
0
10309
10325
3
Cosine
0.7046
14.017
14
0.6657
0
10309
10340
3
Cosine
0.6657
26.017
26
0.7246
0
10309
10312
3
Cosine
0.7246
14.015
14
0.7562
0
10309
10311
3
Cosine
0.7562
0.037
0
0.6614
0
10309
10574
3
Cosine
0.6614
-0.001
0
0.6256
0
13222
10913
5
Cosine
0.6256
26.016
26
0.527
0
13222
19299
5
Cosine
0.527
14.016
14
0.5911
0
13222
19312
5
Cosine
0.5911
-14.016
-14
0.545
0
10340
10324
3
Cosine
0.545
40.032
40
0.5039
0
10340
11885
3
Cosine
0.5039
-0.0
0
1.0
0
26999
32095
13
Cosine
1.0
-0.0
0
0.8743
0
19263
10331
15
Cosine
0.8743
-42.012
-42
0.8123
0
19263
10439
15
Cosine
0.8123
-14.015
-14
0.7748
0
19263
11562
15
Cosine
0.7748
26.017
26
0.8729
0
10311
10325
3
Cosine
0.8729
14.019
14
0.7779
0
10311
10324
3
Cosine
0.7779
25.032
25
0.7735
0
10311
10872
3
Cosine
0.7735
-15.994
-15
0.7186
0
10311
10898
3
Cosine
0.7186
12.003
12
0.8771
0
10311
10312
3
Cosine
0.8771
0.001
0
1.0
0
10422
23314
17
Cosine
1.0
-264.241
-264
0.6321
0
69
10318
7
Cosine
0.6321
-262.227
-262
0.6441
0
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10322
7
Cosine
0.6441
26.015
26
0.5508
0
21761
15583
5
Cosine
0.5508
14.014
14
0.532
0
21761
19299
5
Cosine
0.532
-14.015
-14
0.561
0
21761
24898
5
Cosine
0.561
-13.979
-13
0.6418
0
10872
16869
3
Cosine
0.6418
-0.985
0
0.7967
0
10872
10325
3
Cosine
0.7967
13.03
13
0.7608
0
10872
10312
3
Cosine
0.7608
44.021
44
0.673
0
10872
24889
3
Cosine
0.673
-7.966
-7
0.6687
0
10313
10326
4
Cosine
0.6687
-21.982
-21
0.9043
0
10313
10321
4
Cosine
0.9043
24.0
24
0.5314
0
111
162
9
Cosine
0.5314
-34.008
-34
0.5097
0
111
88
9
Cosine
0.5097
23.999
23
0.5542
0
111
169
9
Cosine
0.5542
0.0
0
1.0
0
6671
6055
8
Cosine
1.0
-0.0
0
1.0
0
6671
6681
8
Cosine
1.0
0.0
0
1.0
0
20358
27350
6
Cosine
1.0
-168.228
-168
0.6217
0
93
122
2
Cosine
0.6217
-37.955
-37
0.5391
0
93
42
2
Cosine
0.5391
97.976
97
0.6679
0
93
81
2
Cosine
0.6679
14.014
14
0.8796
0
10312
10325
3
Cosine
0.8796
-25.981
-25
0.7166
0
10312
10574
3
Cosine
0.7166
-10.008
-10
0.5362
0
88
162
9
Cosine
0.5362
-10.009
-10
0.5487
0
88
169
9
Cosine
0.5487
14.015
14
0.5911
0
25324
24901
3
Cosine
0.5911
26.025
26
0.5232
0
25324
25320
3
Cosine
0.5232
15.995
15
0.5976
0
13638
20198
3
Cosine
0.5976
-0.0
0
0.6226
0
169
162
9
Cosine
0.6226
-2.015
-2
0.5371
0
169
379
9
Cosine
0.5371
-15.993
-15
0.5116
0
169
35
9
Cosine
0.5116
2.016
2
0.6916
0
169
46
9
Cosine
0.6916
-12.01
-12
0.6199
0
25320
24901
3
Cosine
0.6199
-41.032
-41
0.6178
0
25320
24889
3
Cosine
0.6178
-174.122
-174
0.6637
0
20
82
11
Cosine
0.6637
-141.92
-141
0.6358
0
20
18541
11
Cosine
0.6358
-0.0
0
1.0
0
6681
6055
8
Cosine
1.0
2.016
2
0.5938
0
46
162
9
Cosine
0.5938
0.001
0
0.5632
0
46
379
9
Cosine
0.5632
-42.011
-42
0.709
0
10898
10325
3
Cosine
0.709
-2.016
-2
0.6754
0
10898
10574
3
Cosine
0.6754
5.988
5
0.5103
0
79
162
9
Cosine
0.5103
-2.016
-2
0.5856
0
379
162
9
Cosine
0.5856
331.111
331
0.751
0
10439
10413
15
Cosine
0.751
42.012
42
0.8076
0
10439
10331
15
Cosine
0.8076
0.0
0
1.0
0
26866
26945
28
Cosine
1.0
35.998
35
0.586
0
10326
10351
4
Cosine
0.586
14.016
14
0.6779
0
10326
10321
4
Cosine
0.6779
-176.104
-176
0.5064
0
47
18541
11
Cosine
0.5064
26.016
26
0.6019
0
11885
10324
3
Cosine
0.6019
-0.986
0
0.5272
0
11885
24942
3
Cosine
0.5272
14.015
14
0.776
0
10331
11562
15
Cosine
0.776
32.202
32
0.5721
0
82
18541
11
Cosine
0.5721
-29.022
-29
0.5618
0
24901
24889
3
Cosine
0.5618
2.014
2
0.873
0
10318
10322
7
Cosine
0.873
-206.183
-206
0.5403
0
42
122
2
Cosine
0.5403
-135.932
-135
0.5638
0
42
81
2
Cosine
0.5638
-70.251
-70
0.7096
0
81
122
2
Cosine
0.7096