flow_filelinking.yaml 0000644 0000000 0000000 00000012427 14743203053 013771 0 ustar root root - parameter: inputfeatures
target: inputfeatures/MZmine4_Lana_LAGFFrExtOtim_neg_quant.csv
- parameter: inputspectra
target: inputspectra/MZmine4_Lana_LAGFFrExtOtim_neg.mgf
- parameter: input_libraries
target: input_libraries/MMV_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/BMDMS-NP.mgf
- parameter: input_libraries
target: input_libraries/MSNLIB-POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/LEAFBOT.mgf
- parameter: input_libraries
target: input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf
- parameter: input_libraries
target: input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf
- parameter: input_libraries
target: input_libraries/RESPECT.mgf
- parameter: input_libraries
target: input_libraries/MIADB.mgf
- parameter: input_libraries
target: input_libraries/NEO-MSMS.mgf
- parameter: input_libraries
target: input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf
- parameter: input_libraries
target: input_libraries/CASMI.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/MSNLIB-NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/PSU-MSMLS.mgf
- parameter: input_libraries
target: input_libraries/IQAMDB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf
- parameter: input_libraries
target: input_libraries/XANTHONES-DB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/HMDB.mgf
- parameter: input_libraries
target: input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf
- parameter: input_libraries
target: input_libraries/MMV_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/MASSBANK.mgf
- parameter: input_libraries
target: input_libraries/BILELIB19.mgf
- parameter: input_libraries
target: input_libraries/GNPS-IOBA-NHC.mgf
- parameter: input_libraries
target: input_libraries/GNPS-MSMLS.mgf
- parameter: input_libraries
target: input_libraries/MCE-DRUG.mgf
- parameter: input_libraries
target: input_libraries/GNPS-EMBL-MCF.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf
- parameter: input_libraries
target: input_libraries/GNPS-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/CMMC-FOOD-BIOMARKERS.mgf
- parameter: input_libraries
target: input_libraries/MONA.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf
- parameter: input_libraries
target: input_libraries/ECRFS_DB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/PNNL-LIPIDS-POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf
- parameter: input_libraries
target: input_libraries/UM-NPDC.mgf
- parameter: input_libraries
target: input_libraries/LDB_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/MASSBANKEU.mgf
- parameter: input_libraries
target: input_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-MISC.mgf
- parameter: input_libraries
target: input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIST14-MATCHES.mgf
- parameter: input_libraries
target: input_libraries/PNNL-LIPIDS-NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-FAULKNERLEGACY.mgf
- parameter: input_libraries
target: input_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/PHENOLICSDB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf
- parameter: input_libraries
target: input_libraries/BERKELEY-LAB.mgf
- parameter: input_libraries
target: input_libraries/SUMNER.mgf
- parameter: input_libraries
target: input_libraries/ELIXDB-LICHEN-DATABASE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf
- parameter: input_libraries
target: input_libraries/LDB_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf
- parameter: input_libraries
target: input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SCIEX-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SUSPECTLIST.mgf
input_libraries/ 0000755 0000000 0000000 00000000000 14743203053 012750 5 ustar root root input_libraries/UM-NPDC.mgf 0000777 0000000 0000000 00000000000 14743203053 027660 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgf ustar root root input_libraries/BILELIB19.mgf 0000777 0000000 0000000 00000000000 14743203053 030202 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgf ustar root root input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14743203053 034024 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgf ustar root root input_libraries/MSNLIB-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14743203053 032122 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.mgf ustar root root input_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14743203053 036052 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-POSITIVE-LIBRARY.mgf ustar root root input_libraries/PHENOLICSDB.mgf 0000777 0000000 0000000 00000000000 14743203053 031036 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgf ustar root root input_libraries/LDB_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14743203053 031420 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgf ustar root root input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14743203053 035202 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf 0000777 0000000 0000000 00000000000 14743203053 034754 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14743203053 040104 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf ustar root root input_libraries/PSU-MSMLS.mgf 0000777 0000000 0000000 00000000000 14743203053 030452 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgf ustar root root input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14743203053 035576 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgf ustar root root input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf 0000777 0000000 0000000 00000000000 14743203053 037024 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 14743203053 034554 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgf ustar root root input_libraries/GNPS-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14743203053 031274 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgf ustar root root input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf 0000777 0000000 0000000 00000000000 14743203053 036752 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf ustar root root input_libraries/ECRFS_DB.mgf 0000777 0000000 0000000 00000000000 14743203053 030170 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECRFS_DB.mgf ustar root root input_libraries/MSNLIB-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14743203053 032222 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-POSITIVE.mgf ustar root root input_libraries/GNPS-SCIEX-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14743203053 033016 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgf ustar root root input_libraries/SUMNER.mgf 0000777 0000000 0000000 00000000000 14743203053 027574 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgf ustar root root input_libraries/LDB_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14743203053 031320 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgf ustar root root input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14743203053 036540 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf ustar root root input_libraries/BERKELEY-LAB.mgf 0000777 0000000 0000000 00000000000 14743203053 031146 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgf ustar root root input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf 0000777 0000000 0000000 00000000000 14743203053 033744 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgf ustar root root input_libraries/MASSBANKEU.mgf 0000777 0000000 0000000 00000000000 14743203053 030634 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14743203053 040204 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf 0000777 0000000 0000000 00000000000 14743203053 035542 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgf ustar root root input_libraries/HMDB.mgf 0000777 0000000 0000000 00000000000 14743203053 026776 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgf ustar root root input_libraries/NEO-MSMS.mgf 0000777 0000000 0000000 00000000000 14743203053 030146 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.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 14743203053 042134 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf 0000777 0000000 0000000 00000000000 14743203053 034256 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgf ustar root root input_libraries/RESPECT.mgf 0000777 0000000 0000000 00000000000 14743203053 027764 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgf ustar root root input_libraries/GNPS-COLLECTIONS-MISC.mgf 0000777 0000000 0000000 00000000000 14743203053 033702 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgf ustar root root input_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0000777 0000000 0000000 00000000000 14743203053 034672 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-N-ACYL-LIPIDS-MASSQL.mgf ustar root root input_libraries/PNNL-LIPIDS-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14743203053 033434 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgf ustar root root input_libraries/CASMI.mgf 0000777 0000000 0000000 00000000000 14743203053 027242 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf 0000777 0000000 0000000 00000000000 14743203053 035544 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgf ustar root root input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 0000777 0000000 0000000 00000000000 14743203053 040140 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf ustar root root input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14743203053 035620 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf ustar root root input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14743203053 035512 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf ustar root root input_libraries/MONA.mgf 0000777 0000000 0000000 00000000000 14743203053 027036 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgf ustar root root input_libraries/BMDMS-NP.mgf 0000777 0000000 0000000 00000000000 14743203053 030104 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgf ustar root root input_libraries/ELIXDB-LICHEN-DATABASE.mgf 0000777 0000000 0000000 00000000000 14743203053 033674 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf 0000777 0000000 0000000 00000000000 14743203053 034372 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgf ustar root root input_libraries/GNPS-MSMLS.mgf 0000777 0000000 0000000 00000000000 14743203053 030652 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.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 14743203053 043023 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar root root input_libraries/MMV_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14743203053 031514 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgf ustar root root input_libraries/LEAFBOT.mgf 0000777 0000000 0000000 00000000000 14743203053 027702 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgf ustar root root input_libraries/PNNL-LIPIDS-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14743203053 033534 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgf ustar root root input_libraries/MCE-DRUG.mgf 0000777 0000000 0000000 00000000000 14743203053 030060 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MCE-DRUG.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf 0000777 0000000 0000000 00000000000 14743203053 034756 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf 0000777 0000000 0000000 00000000000 14743203053 034452 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgf ustar root root input_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14743203053 035752 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf ustar root root input_libraries/CMMC-FOOD-BIOMARKERS.mgf 0000777 0000000 0000000 00000000000 14743203053 033352 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-FOOD-BIOMARKERS.mgf ustar root root input_libraries/GNPS-SUSPECTLIST.mgf 0000777 0000000 0000000 00000000000 14743203053 034172 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY-PROPOGATED/GNPS-SUSPECTLIST.mgf ustar root root input_libraries/GNPS-IOBA-NHC.mgf 0000777 0000000 0000000 00000000000 14743203053 031324 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgf ustar root root input_libraries/MIADB.mgf 0000777 0000000 0000000 00000000000 14743203053 027202 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgf ustar root root input_libraries/GNPS-FAULKNERLEGACY.mgf 0000777 0000000 0000000 00000000000 14743203053 033254 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.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 14743203053 042723 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar root root input_libraries/GNPS-NIST14-MATCHES.mgf 0000777 0000000 0000000 00000000000 14743203053 033074 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgf ustar root root input_libraries/MASSBANK.mgf 0000777 0000000 0000000 00000000000 14743203053 030150 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgf ustar root root input_libraries/MMV_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14743203053 031414 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgf ustar root root input_libraries/IQAMDB.mgf 0000777 0000000 0000000 00000000000 14743203053 027444 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgf ustar root root input_libraries/GNPS-EMBL-MCF.mgf 0000777 0000000 0000000 00000000000 14743203053 031330 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgf ustar root root input_libraries/XANTHONES-DB.mgf 0000777 0000000 0000000 00000000000 14743203053 031236 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf 0000777 0000000 0000000 00000000000 14743203053 034176 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgf ustar root root input_raw_spectra/ 0000755 0000000 0000000 00000000000 14743203053 013306 5 ustar root root input_supplemental_edges/ 0000755 0000000 0000000 00000000000 14743203053 014654 5 ustar root root inputfeatures/ 0000755 0000000 0000000 00000000000 14743203053 012453 5 ustar root root inputfeatures/MZmine4_Lana_LAGFFrExtOtim_neg_quant.csv 0000777 0000000 0000000 00000000000 14743203053 044444 2/data/nf_data/useruploads/pwpgomes/Joyce_Samples_UFPA/Lana/MZmine4_Lana_LAGFFrExtOtim_neg_quant.csv ustar root root inputspectra/ 0000755 0000000 0000000 00000000000 14743203053 012276 5 ustar root root inputspectra/MZmine4_Lana_LAGFFrExtOtim_neg.mgf 0000777 0000000 0000000 00000000000 14743203053 041603 2/data/nf_data/useruploads/pwpgomes/Joyce_Samples_UFPA/Lana/MZmine4_Lana_LAGFFrExtOtim_neg.mgf ustar root root job_dag.html 0000644 0000000 0000000 00000022016 14743203471 012035 0 ustar root root
Nextflow Cytoscape.js with Dagre
Nextflow Cytoscape.js with Dagre
job_parameters.yaml 0000644 0000000 0000000 00000002550 14743203053 013440 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: 3972b3df78414727bf8f5ed403600d68
OMETAUSER: pwpgomes
create_time: 2025-01-19 06:05:21 PST-0800
description: FeatBased_Joyce&Lana_UFPA_LAGFFrExtOtim_neg_Jan19_2025
featurefindingtool: MZMINE
fragment_tolerance: '0.02'
input_libraries: /data/nf_data/server/nf_tasks/3972b3df78414727bf8f5ed403600d68/input_libraries
input_raw_spectra: NO_FILE
input_supplemental_edges: NO_FILE
inputfeatures: /data/nf_data/server/nf_tasks/3972b3df78414727bf8f5ed403600d68/inputfeatures/MZmine4_Lana_LAGFFrExtOtim_neg_quant.csv
inputspectra: /data/nf_data/server/nf_tasks/3972b3df78414727bf8f5ed403600d68/inputspectra
library_analog_max_shift: '1999'
library_analog_search: '0'
library_min_cosine: '0.5'
library_min_matched_peaks: '3'
library_topk: '1'
metadata_filename: NO_FILE
networking_max_shift: '1999'
networking_min_cosine: '0.7'
networking_min_matched_peaks: '4'
normalization: None
pm_tolerance: '0.02'
precursor_filter: '1'
publishdir: /data/nf_data/server/nf_tasks/3972b3df78414727bf8f5ed403600d68
task: 3972b3df78414727bf8f5ed403600d68
topology_maxcomponent: '100'
topology_topk: '10'
window_filter: '1'
workflow_version: SERVER:2024.09.17;WORKFLOW:2025.01.14
workflowname: feature_based_molecular_networking_workflow
job_report.html 0000644 0000000 0000000 00013745563 14743203471 012644 0 ustar root root
[dreamy_crick] Nextflow Workflow Report
Nextflow Report
Nextflow workflow report
[dreamy_crick]
Workflow execution completed successfully!
Run times
19-Jan-2025 14:05:24 - 19-Jan-2025 14:09:51
( duration: 4m 27s )
145 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/3972b3df78414727bf8f5ed403600d68/job_parameters.yaml -w /data/nf_data/server/nf_work/3972b3df78414727bf8f5ed403600d68 -with-report /data/nf_data/server/nf_tasks/3972b3df78414727bf8f5ed403600d68/job_report.html -with-timeline /data/nf_data/server/nf_tasks/3972b3df78414727bf8f5ed403600d68/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/3972b3df78414727bf8f5ed403600d68/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/3972b3df78414727bf8f5ed403600d68' -c /app/launchserver/nextflow.config
CPU-Hours
0.4
Launch directory
/data/nf_data/server/nf_tasks/3972b3df78414727bf8f5ed403600d68
Work directory
/data/nf_data/server/nf_work/3972b3df78414727bf8f5ed403600d68
Project directory
/app/workflows_user/feature_based_molecular_networking_workflow
Script name
nf_workflow.nf
Script ID
b2294b5da7da718e7287b0a5638fc910
Workflow session
da49d371-16a9-4b7f-bdb9-cc7fe84c919f
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 00001101204 14743203471 013106 0 ustar root root
Processes execution timeline
Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)
metadata_filename/ 0000755 0000000 0000000 00000000000 14743203053 013175 5 ustar root root nextflow_stdout.log 0000644 0000000 0000000 00000201400 14743203472 013532 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` [dreamy_crick] - revision: b2294b5da7
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[f0/90b07d] process > summaryLibrary (10) [ 24%] 16 of 66
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executor > local (139)
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[38/984272] process > summaryLibrary (18) [ 96%] 64 of 66
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executor > local (139)
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executor > local (140)
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executor > local (140)
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executor > local (141)
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executor > local (141)
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[c2/8487b3] process > summaryLibrary (55) [ 98%] 65 of 66
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executor > local (141)
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[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[2c/590938] process > librarySearchData (65) [ 6%] 4 of 66
[- ] process > librarymergeResults -
[c2/8487b3] process > summaryLibrary (55) [ 98%] 65 of 66
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [ 0%] 0 of 1
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[71/027aa5] process > librarySearchData (49) [ 7%] 5 of 66
[- ] process > librarymergeResults -
[c2/8487b3] process > summaryLibrary (55) [ 98%] 65 of 66
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [ 0%] 0 of 1
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[1d/6d3bb9] process > librarySearchData (24) [ 21%] 14 of 66
[- ] process > librarymergeResults -
[c2/8487b3] process > summaryLibrary (55) [ 98%] 65 of 66
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [ 0%] 0 of 1
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[75/1e47d7] process > librarySearchData (57) [ 37%] 25 of 66
[- ] process > librarymergeResults -
[c2/8487b3] process > summaryLibrary (55) [ 98%] 65 of 66
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [ 0%] 0 of 1
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[0f/3260eb] process > librarySearchData (29) [ 45%] 30 of 66
[- ] process > librarymergeResults -
[c2/8487b3] process > summaryLibrary (55) [ 98%] 65 of 66
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [ 0%] 0 of 1
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[45/1ccf16] process > librarySearchData (11) [ 51%] 34 of 66
[- ] process > librarymergeResults -
[c2/8487b3] process > summaryLibrary (55) [ 98%] 65 of 66
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [ 0%] 0 of 1
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[45/1ccf16] process > librarySearchData (11) [ 51%] 34 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [ 0%] 0 of 1
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[c6/80f8de] process > librarySearchData (5) [ 54%] 36 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[95/46b488] process > librarySearchData (36) [ 56%] 37 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[30/3ff80f] process > librarySearchData (44) [ 59%] 39 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[ee/ec53f9] process > librarySearchData (40) [ 60%] 40 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[42/f51c5f] process > librarySearchData (14) [ 62%] 41 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[04/2c6f54] process > librarySearchData (37) [ 63%] 42 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[86/a2bb9f] process > librarySearchData (52) [ 65%] 43 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[5f/d489f6] process > librarySearchData (23) [ 66%] 44 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[a4/ed6160] process > librarySearchData (27) [ 68%] 45 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[f7/80ffc8] process > librarySearchData (26) [ 69%] 46 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[4b/7a808f] process > librarySearchData (22) [ 71%] 47 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
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[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[b1/10a350] process > librarySearchData (50) [ 72%] 48 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
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[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[ea/59b9dd] process > librarySearchData (7) [ 74%] 49 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
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[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[f7/24b73f] process > librarySearchData (51) [ 77%] 51 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
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[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[f4/d3b789] process > librarySearchData (4) [ 80%] 53 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
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[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[49/991fe7] process > librarySearchData (60) [ 81%] 54 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[67/35d743] process > librarySearchData (61) [ 83%] 55 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[5e/4d4ec1] process > librarySearchData (43) [ 84%] 56 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[87/1d33bf] process > librarySearchData (48) [ 86%] 57 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[e4/5a815b] process > librarySearchData (2) [ 87%] 58 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[16/d827fd] process > librarySearchData (16) [ 89%] 59 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[9d/5599f1] process > librarySearchData (35) [ 90%] 60 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[24/e5f722] process > librarySearchData (46) [ 92%] 61 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[72/a35fc2] process > librarySearchData (18) [ 93%] 62 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[8e/2948b1] process > librarySearchData (12) [ 95%] 63 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[37/6dc73e] process > librarySearchData (15) [ 96%] 64 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[2d/6b2b42] process > librarySearchData (55) [ 98%] 65 of 66
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[5b/765006] process > librarySearchData (41) [100%] 66 of 66 ✔
[- ] process > librarymergeResults -
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (142)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[5b/765006] process > librarySearchData (41) [100%] 66 of 66 ✔
[06/916389] process > librarymergeResults [ 0%] 0 of 1
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[- ] process > librarygetGNPSAnnotations -
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (143)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[5b/765006] process > librarySearchData (41) [100%] 66 of 66 ✔
[06/916389] process > librarymergeResults [100%] 1 of 1 ✔
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[2f/6fa30e] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (144)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[5b/765006] process > librarySearchData (41) [100%] 66 of 66 ✔
[06/916389] process > librarymergeResults [100%] 1 of 1 ✔
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[2f/6fa30e] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[94/38fd5b] process > enrichClusterSummary (1) [ 0%] 0 of 1
[- ] process > createNetworkGraphML -
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (145)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[5b/765006] process > librarySearchData (41) [100%] 66 of 66 ✔
[06/916389] process > librarymergeResults [100%] 1 of 1 ✔
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[2f/6fa30e] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[94/38fd5b] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[28/53b316] process > createNetworkGraphML (1) [ 0%] 0 of 1
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (145)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[5b/765006] process > librarySearchData (41) [100%] 66 of 66 ✔
[06/916389] process > librarymergeResults [100%] 1 of 1 ✔
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[2f/6fa30e] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[94/38fd5b] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[28/53b316] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (145)
[98/9e15d1] process > filesummary (1) [100%] 1 of 1 ✔
[9c/2d8d22] process > quantification_table_reform... [100%] 1 of 1 ✔
[0e/cdfac7] process > filter_spectra (1) [100%] 1 of 1 ✔
[5b/765006] process > librarySearchData (41) [100%] 66 of 66 ✔
[06/916389] process > librarymergeResults [100%] 1 of 1 ✔
[3d/a5b771] process > summaryLibrary (41) [100%] 66 of 66 ✔
[2f/6fa30e] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[64/b5e463] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[69/b3dd5a] process > calculatePairs (1) [100%] 1 of 1 ✔
[91/4fb3dd] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/02c850] process > createMetadataFile (1) [100%] 1 of 1 ✔
[c7/8279e4] process > calculateGroupings (1) [100%] 1 of 1 ✔
[94/38fd5b] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[28/53b316] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
[a2/2af212] process > createTallRawData (1) [100%] 1 of 1 ✔
Completed at: 19-Jan-2025 14:09:52
Duration : 4m 28s
CPU hours : 0.4
Succeeded : 145
nf_cmd.sh 0000644 0000000 0000000 00000001201 14743203053 011331 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/3972b3df78414727bf8f5ed403600d68/job_parameters.yaml -w /data/nf_data/server/nf_work/3972b3df78414727bf8f5ed403600d68 -with-report /data/nf_data/server/nf_tasks/3972b3df78414727bf8f5ed403600d68/job_report.html -with-timeline /data/nf_data/server/nf_tasks/3972b3df78414727bf8f5ed403600d68/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/3972b3df78414727bf8f5ed403600d68/job_dag.html -with-weblog http://localhost:4000/nf_weblog/3972b3df78414727bf8f5ed403600d68 -c /app/launchserver/nextflow.config nf_output/ 0000755 0000000 0000000 00000000000 14743203466 011610 5 ustar root root nf_output/MONA.mgf.tsv 0000644 0000000 0000000 00000000001 14743203077 013635 0 ustar root root
nf_output/clustering/ 0000755 0000000 0000000 00000000000 14743203070 013756 5 ustar root root nf_output/clustering/spectra_filtered.mgf 0000644 0000000 0000000 00000546745 14743203070 020015 0 ustar root root BEGIN IONS
SCANS=1
PEPMASS=116.9247
CHARGE=-1
COLLISION_ENERGY=0.0
159.6664 60.0
163.0605 83.0
164.2995 53.0
164.5856 120.0
196.36 50.0
197.681 58.0
200.4324 44.0
201.7459 51.0
212.6522 47.0
229.9684 47.0
230.6456 65.0
241.1379 55.0
255.8461 45.0
260.5765 44.0
267.8226 50.0
272.6339 42.0
282.8898 34.0
285.4707 32.0
307.718 30.0
309.0186 26.0
313.9116 40.0
315.8545 40.0
330.1295 26.0
335.9562 26.0
351.4722 27.0
370.0748 66.0
371.0891 28.0
377.1427 39.0
381.8719 64.0
384.0309 45.0
402.3959 29.0
420.9862 24.0
426.7412 30.0
427.297 66.0
438.0082 34.0
441.5208 28.0
462.1584 110.0
468.0355 22.0
478.9327 21.0
491.1706 21.0
492.4705 21.0
493.9065 24.0
511.249 25.0
512.7308 47.0
523.2878 20.0
525.1909 24.0
527.3317 21.0
541.3158 24.0
554.9785 33.0
556.1779 43.0
565.1578 25.0
580.296 37.0
584.0507 35.0
591.1706 50.0
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS
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BEGIN IONS
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BEGIN IONS
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END IONS
nf_output/clustering/specs_ms.mgf 0000644 0000000 0000000 00007507234 14743203066 016314 0 ustar root root BEGIN IONS
FEATURE_ID=1
PEPMASS=116.9247
SCANS=1
RTINSECONDS=435.701
CHARGE=1-
MSLEVEL=2
99.9654 4.1E1
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1199.6108 2.6E1
END IONS
BEGIN IONS
FEATURE_ID=2
PEPMASS=116.9248
SCANS=2
RTINSECONDS=460.608
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=3
PEPMASS=133.0123
SCANS=3
RTINSECONDS=28.056
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
101.0221 4.7E1
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END IONS
BEGIN IONS
FEATURE_ID=4
PEPMASS=137.0200
SCANS=4
RTINSECONDS=43.078
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=5
PEPMASS=137.0226
SCANS=5
RTINSECONDS=70.182
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
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SCANS=6
RTINSECONDS=36.118
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=7
PEPMASS=138.0260
SCANS=7
RTINSECONDS=67.183
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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1177.2559 3.3E1
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1196.2375 3.1E1
END IONS
BEGIN IONS
FEATURE_ID=8
PEPMASS=153.0174
SCANS=8
RTINSECONDS=75.106
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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1194.3204 2.0E1
END IONS
BEGIN IONS
FEATURE_ID=9
PEPMASS=165.9745
SCANS=9
RTINSECONDS=232.752
CHARGE=1-
MSLEVEL=2
MERGED_STATS=3 / 3 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=10
PEPMASS=167.0332
SCANS=10
RTINSECONDS=75.106
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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462.5833 3.0E1
END IONS
BEGIN IONS
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SCANS=11
RTINSECONDS=24.123
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=12
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SCANS=12
RTINSECONDS=19.751
CHARGE=1-
MSLEVEL=2
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BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=15
PEPMASS=215.0299
SCANS=15
RTINSECONDS=26.306
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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1200.0502 4.1E1
END IONS
BEGIN IONS
FEATURE_ID=19
PEPMASS=252.2039
SCANS=19
RTINSECONDS=428.374
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine).
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293.3382 1.4E2
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719.1342 1.9E1
END IONS
BEGIN IONS
FEATURE_ID=20
PEPMASS=265.1464
SCANS=20
RTINSECONDS=289.636
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=21
PEPMASS=267.0701
SCANS=21
RTINSECONDS=21.019
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=22
PEPMASS=267.2309
SCANS=22
RTINSECONDS=475.385
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=23
PEPMASS=271.0595
SCANS=23
RTINSECONDS=247.19
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=24
PEPMASS=277.2157
SCANS=24
RTINSECONDS=438.796
CHARGE=1-
MSLEVEL=2
MERGED_STATS=3 / 3 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=25
PEPMASS=279.2316
SCANS=25
RTINSECONDS=465.027
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=26
PEPMASS=281.2468
SCANS=26
RTINSECONDS=494.139
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=27
PEPMASS=282.2501
SCANS=27
RTINSECONDS=494.139
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 3 (0 removed due to low quality, 1 removed due to low cosine).
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=29
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CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=30
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END IONS
BEGIN IONS
FEATURE_ID=31
PEPMASS=287.0537
SCANS=31
RTINSECONDS=229.592
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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877.7818 2.1E1
END IONS
BEGIN IONS
FEATURE_ID=32
PEPMASS=287.0905
SCANS=32
RTINSECONDS=271.253
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
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SCANS=33
RTINSECONDS=136.166
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=34
PEPMASS=289.1322
SCANS=34
RTINSECONDS=301.829
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=35
PEPMASS=293.1780
SCANS=35
RTINSECONDS=327.124
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine).
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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SCANS=37
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CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=40
PEPMASS=295.2265
SCANS=40
RTINSECONDS=369.906
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=41
PEPMASS=297.1505
SCANS=41
RTINSECONDS=284.326
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=42
PEPMASS=298.1539
SCANS=42
RTINSECONDS=275.237
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=43
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RTINSECONDS=274.577
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MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=44
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SCANS=44
RTINSECONDS=306.283
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=45
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SCANS=45
RTINSECONDS=260.011
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=46
PEPMASS=301.2157
SCANS=46
RTINSECONDS=449.189
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine).
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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RTINSECONDS=335.203
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=51
PEPMASS=311.1662
SCANS=51
RTINSECONDS=276.421
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=52
PEPMASS=313.0696
SCANS=52
RTINSECONDS=308.747
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 4 (0 removed due to low quality, 3 removed due to low cosine).
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine).
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END IONS
BEGIN IONS
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PEPMASS=313.2375
SCANS=55
RTINSECONDS=276.779
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=56
PEPMASS=315.0495
SCANS=56
RTINSECONDS=226.14
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 3 (0 removed due to low quality, 1 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=57
PEPMASS=315.0693
SCANS=57
RTINSECONDS=24.123
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
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SCANS=58
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CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=59
PEPMASS=325.1820
SCANS=59
RTINSECONDS=261.814
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=60
PEPMASS=325.1820
SCANS=60
RTINSECONDS=305.293
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 4 (0 removed due to low quality, 2 removed due to low cosine).
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BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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1197.2638 1.9E1
END IONS
BEGIN IONS
FEATURE_ID=64
PEPMASS=327.1247
SCANS=64
RTINSECONDS=206.702
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=65
PEPMASS=327.2162
SCANS=65
RTINSECONDS=236.657
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=66
PEPMASS=327.2527
SCANS=66
RTINSECONDS=412.442
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 3 (0 removed due to low quality, 1 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=67
PEPMASS=329.0654
SCANS=67
RTINSECONDS=282.7
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine).
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BEGIN IONS
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END IONS
BEGIN IONS
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SCANS=69
RTINSECONDS=265.722
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END IONS
BEGIN IONS
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SCANS=70
RTINSECONDS=247.19
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=71
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SCANS=71
RTINSECONDS=262.323
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=72
PEPMASS=339.1976
SCANS=72
RTINSECONDS=327.315
CHARGE=1-
MSLEVEL=2
MERGED_STATS=4 / 6 (0 removed due to low quality, 2 removed due to low cosine).
99.9311 2.0E1
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END IONS
BEGIN IONS
FEATURE_ID=73
PEPMASS=339.1978
SCANS=73
RTINSECONDS=288.664
CHARGE=1-
MSLEVEL=2
MERGED_STATS=4 / 4 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=74
PEPMASS=341.1765
SCANS=74
RTINSECONDS=246.423
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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BEGIN IONS
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END IONS
BEGIN IONS
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SCANS=76
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MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=77
PEPMASS=350.0619
SCANS=77
RTINSECONDS=101.776
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=78
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MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=79
PEPMASS=353.2142
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RTINSECONDS=366.84
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MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=80
PEPMASS=355.1894
SCANS=80
RTINSECONDS=444.282
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=81
PEPMASS=355.1894
SCANS=81
RTINSECONDS=404.447
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=82
PEPMASS=355.1922
SCANS=82
RTINSECONDS=262.347
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=83
PEPMASS=357.0962
SCANS=83
RTINSECONDS=247.892
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
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1199.1287 3.4E1
1199.3536 1.9E1
1199.4471 1.0E2
1199.5399 4.3E1
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1199.8662 4.7E1
END IONS
BEGIN IONS
FEATURE_ID=84
PEPMASS=359.1123
SCANS=84
RTINSECONDS=252.725
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
123.0388 1.8E2
124.0445 2.7E1
124.0541 2.0E1
131.0751 2.1E1
135.0430 2.4E2
135.0755 1.9E1
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136.0555 4.2E1
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145.0289 2.1E1
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179.0338 1.2E2
179.0660 4.0E2
179.0790 2.3E2
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240.0737 5.7E1
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258.0647 2.1E1
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340.0616 2.2E1
343.0819 6.0E1
343.1685 3.3E1
781.8277 2.0E1
END IONS
BEGIN IONS
FEATURE_ID=85
PEPMASS=365.0536
SCANS=85
RTINSECONDS=112.15
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
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121.0268 1.1E2
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368.1276 2.1E1
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369.1339 2.0E2
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END IONS
BEGIN IONS
FEATURE_ID=86
PEPMASS=367.1236
SCANS=86
RTINSECONDS=33.075
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=87
PEPMASS=369.0964
SCANS=87
RTINSECONDS=436.335
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine).
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713.7621 2.0E1
END IONS
BEGIN IONS
FEATURE_ID=88
PEPMASS=369.2995
SCANS=88
RTINSECONDS=462.566
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
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351.2890 2.8E3
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352.2870 1.7E2
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370.2400 2.0E1
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389.3391 2.1E1
407.1806 2.1E1
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646.1785 2.5E1
721.8793 2.1E1
851.5950 3.5E1
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1031.1628 6.8E1
1062.4703 2.5E1
1062.6296 2.1E1
1088.9541 6.5E1
1091.4877 2.3E1
END IONS
BEGIN IONS
FEATURE_ID=89
PEPMASS=371.0963
SCANS=89
RTINSECONDS=72.478
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
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100.0936 2.0E1
101.0184 3.6E1
101.0225 4.5E1
101.0390 2.0E1
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109.0440 2.2E1
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111.0423 2.0E1
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113.0243 7.9E2
113.0274 2.5E2
113.0437 3.7E1
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117.0165 5.0E2
118.0199 2.8E1
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119.0480 1.9E1
121.0276 1.2E4
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121.0664 4.7E1
121.0741 1.3E2
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233.1259 1.9E1
245.7248 2.1E1
249.0538 8.6E2
249.0727 1.3E2
249.0908 1.9E1
250.0412 2.2E1
250.0676 2.1E1
262.2258 6.4E1
266.1486 1.9E1
286.1504 3.0E1
290.0869 2.1E1
313.1625 2.5E1
314.0303 4.6E1
319.9562 2.5E1
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373.8810 2.0E1
415.1173 2.7E1
415.1281 5.5E1
599.3682 3.0E1
911.8033 3.5E1
980.2006 2.5E1
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1094.7013 5.9E1
1100.6145 2.8E1
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1111.5858 1.9E1
1111.7136 2.7E1
1118.2026 2.3E1
1176.5487 2.1E1
1190.5546 2.1E1
END IONS
BEGIN IONS
FEATURE_ID=90
PEPMASS=381.1394
SCANS=90
RTINSECONDS=36.118
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
101.0197 1.8E2
101.0260 2.0E2
101.0327 3.7E1
101.0464 2.4E1
101.0628 2.4E1
102.0186 2.2E1
113.0208 1.6E2
113.0295 2.7E1
114.0262 2.4E1
119.1285 1.9E1
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129.0125 2.1E1
134.0452 2.7E1
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137.0230 1.0E3
138.0179 3.1E1
138.0282 7.4E1
139.0282 4.9E1
140.0265 2.4E1
143.0304 3.2E1
143.0396 2.0E1
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147.0490 2.2E1
155.9507 2.0E1
159.0287 4.8E1
160.0400 2.9E1
161.0421 3.0E2
169.0140 2.0E1
178.0788 1.9E1
185.0752 2.4E1
191.9508 8.9E1
192.9622 2.3E1
197.0639 2.5E1
218.0806 2.1E1
223.0520 3.7E1
235.1149 2.9E2
236.1252 7.6E1
237.1194 2.9E1
249.0426 4.0E1
297.0527 2.7E1
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381.1249 3.7E1
381.1377 6.3E1
381.1557 4.7E1
382.1433 2.5E1
384.1334 2.5E1
END IONS
BEGIN IONS
FEATURE_ID=91
PEPMASS=381.2307
SCANS=91
RTINSECONDS=358.82
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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1177.1744 1.9E1
END IONS
BEGIN IONS
FEATURE_ID=92
PEPMASS=383.3144
SCANS=92
RTINSECONDS=482.406
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
100.1013 8.6E1
106.9774 2.6E1
107.0542 3.3E1
117.9298 3.8E1
119.0522 1.9E1
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322.3052 2.0E1
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479.0608 2.4E1
486.7899 2.6E1
521.5279 3.2E1
568.6362 3.0E1
582.8610 3.5E1
600.2933 2.3E1
739.9156 2.4E1
783.4145 2.6E1
792.4761 6.4E1
804.4245 2.0E1
889.8283 3.0E1
925.1172 2.1E1
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951.6655 4.8E1
963.5858 4.9E1
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1107.2635 3.3E1
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1171.2260 3.8E1
1193.2224 2.8E1
1193.9731 2.7E1
END IONS
BEGIN IONS
FEATURE_ID=93
PEPMASS=383.3512
SCANS=93
RTINSECONDS=525.447
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine).
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158.0815 3.6E1
161.5666 6.7E1
166.3065 2.1E1
185.2820 4.4E1
197.2048 2.1E1
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290.2546 2.5E1
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383.3086 3.2E2
383.3514 4.9E3
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384.1926 2.4E1
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385.3010 7.1E1
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557.0513 2.7E1
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945.6967 2.6E1
END IONS
BEGIN IONS
FEATURE_ID=94
PEPMASS=387.0724
SCANS=94
RTINSECONDS=183.029
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=95
PEPMASS=393.1377
SCANS=95
RTINSECONDS=40.827
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
101.0238 4.7E1
101.0398 2.6E1
113.0206 6.7E1
113.0752 4.0E1
130.0203 2.8E1
133.0723 5.7E1
135.0414 2.4E1
137.0146 5.1E1
137.0242 3.1E2
145.0634 2.2E1
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175.0476 2.7E1
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212.9878 8.3E1
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223.0190 2.9E1
230.8069 6.5E1
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317.0798 2.1E1
645.9124 2.6E1
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END IONS
BEGIN IONS
FEATURE_ID=96
PEPMASS=393.1383
SCANS=96
RTINSECONDS=72.651
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=97
PEPMASS=395.1544
SCANS=97
RTINSECONDS=114.63
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=98
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RTINSECONDS=324.062
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END IONS
BEGIN IONS
FEATURE_ID=99
PEPMASS=397.3315
SCANS=99
RTINSECONDS=502.01
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
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SCANS=100
RTINSECONDS=178.407
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=101
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SCANS=101
RTINSECONDS=272.319
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=102
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SCANS=102
RTINSECONDS=81.23
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
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PEPMASS=415.1233
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RTINSECONDS=114.63
CHARGE=1-
MSLEVEL=2
MERGED_STATS=3 / 3 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=104
PEPMASS=416.1282
SCANS=104
RTINSECONDS=92.235
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
101.0203 1.9E1
113.0181 3.5E1
212.5545 4.3E1
278.8734 6.2E1
279.0157 4.8E1
293.0750 3.3E1
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416.1292 2.7E3
416.2084 2.0E1
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419.1259 8.0E1
419.7412 2.5E1
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END IONS
BEGIN IONS
FEATURE_ID=105
PEPMASS=417.1023
SCANS=105
RTINSECONDS=44.036
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=106
PEPMASS=417.2082
SCANS=106
RTINSECONDS=338.63
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=107
PEPMASS=425.2565
SCANS=107
RTINSECONDS=366.84
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=108
PEPMASS=429.1392
SCANS=108
RTINSECONDS=123.779
CHARGE=1-
MSLEVEL=2
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1187.2869 3.3E1
END IONS
BEGIN IONS
FEATURE_ID=109
PEPMASS=431.0966
SCANS=109
RTINSECONDS=177.485
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
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1150.9650 2.1E1
1162.0958 7.6E1
1176.6112 1.9E1
1194.8722 2.4E1
END IONS
BEGIN IONS
FEATURE_ID=110
PEPMASS=431.1183
SCANS=110
RTINSECONDS=85.984
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 3 (0 removed due to low quality, 1 removed due to low cosine).
101.0169 4.4E1
109.0262 2.1E1
111.7693 1.9E1
113.0245 7.5E1
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BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=113
PEPMASS=447.0931
SCANS=113
RTINSECONDS=167.383
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=114
PEPMASS=447.1119
SCANS=114
RTINSECONDS=28.393
CHARGE=1-
MSLEVEL=2
MERGED_STATS=3 / 4 (0 removed due to low quality, 1 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=115
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SCANS=115
RTINSECONDS=267.46
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=116
PEPMASS=448.0946
SCANS=116
RTINSECONDS=153.749
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=117
PEPMASS=449.2286
SCANS=117
RTINSECONDS=267.644
CHARGE=1-
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END IONS
BEGIN IONS
FEATURE_ID=118
PEPMASS=459.1137
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END IONS
BEGIN IONS
FEATURE_ID=119
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RTINSECONDS=171.028
CHARGE=1-
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END IONS
BEGIN IONS
FEATURE_ID=120
PEPMASS=461.2020
SCANS=120
RTINSECONDS=175.931
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=121
PEPMASS=467.1701
SCANS=121
RTINSECONDS=380.433
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=122
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SCANS=122
RTINSECONDS=351.332
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=123
PEPMASS=469.0800
SCANS=123
RTINSECONDS=223.111
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
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BEGIN IONS
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END IONS
BEGIN IONS
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CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=126
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END IONS
BEGIN IONS
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1199.2231 3.5E1
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1199.8936 2.2E1
END IONS
BEGIN IONS
FEATURE_ID=128
PEPMASS=483.0692
SCANS=128
RTINSECONDS=165.848
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=129
PEPMASS=489.1911
SCANS=129
RTINSECONDS=395.072
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=130
PEPMASS=491.1388
SCANS=130
RTINSECONDS=88.426
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=131
PEPMASS=497.1655
SCANS=131
RTINSECONDS=235.354
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=132
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SCANS=132
RTINSECONDS=180.871
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 3 (0 removed due to low quality, 1 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=133
PEPMASS=501.2169
SCANS=133
RTINSECONDS=377.942
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=134
PEPMASS=505.3350
SCANS=134
RTINSECONDS=514.685
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=135
PEPMASS=510.0879
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RTINSECONDS=167.106
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MSLEVEL=2
MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=136
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SCANS=136
RTINSECONDS=48.946
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=137
PEPMASS=513.3094
SCANS=137
RTINSECONDS=369.906
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=138
PEPMASS=519.1510
SCANS=138
RTINSECONDS=194.298
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=140
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SCANS=140
RTINSECONDS=217.207
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 3 (0 removed due to low quality, 1 removed due to low cosine).
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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SCANS=142
RTINSECONDS=51.945
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END IONS
BEGIN IONS
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SCANS=143
RTINSECONDS=385.972
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=147
PEPMASS=567.1344
SCANS=147
RTINSECONDS=152.95
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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BEGIN IONS
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END IONS
BEGIN IONS
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SCANS=149
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END IONS
BEGIN IONS
FEATURE_ID=150
PEPMASS=579.1337
SCANS=150
RTINSECONDS=167.067
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
105.9815 3.6E1
116.9240 1.1E2
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133.0081 8.4E1
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END IONS
BEGIN IONS
FEATURE_ID=151
PEPMASS=581.1511
SCANS=151
RTINSECONDS=144.52
CHARGE=1-
MSLEVEL=2
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668.6094 3.4E1
END IONS
BEGIN IONS
FEATURE_ID=152
PEPMASS=587.1819
SCANS=152
RTINSECONDS=351.332
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=153
PEPMASS=591.2600
SCANS=153
RTINSECONDS=478.375
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=154
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SCANS=154
RTINSECONDS=151.315
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=155
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SCANS=155
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CHARGE=1-
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END IONS
BEGIN IONS
FEATURE_ID=156
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SCANS=156
RTINSECONDS=295.174
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MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=157
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SCANS=157
RTINSECONDS=22.217
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=158
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SCANS=158
RTINSECONDS=169.556
CHARGE=1-
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=159
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SCANS=159
RTINSECONDS=305.522
CHARGE=1-
MSLEVEL=2
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END IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=163
PEPMASS=631.1089
SCANS=163
RTINSECONDS=226.14
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
168.4393 4.0E1
206.8885 3.3E1
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299.0634 2.9E1
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811.2125 3.0E1
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1022.3015 3.4E1
END IONS
BEGIN IONS
FEATURE_ID=164
PEPMASS=639.2626
SCANS=164
RTINSECONDS=343.278
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=165
PEPMASS=651.1346
SCANS=165
RTINSECONDS=240.833
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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674.1403 2.1E1
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885.1625 4.4E1
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END IONS
BEGIN IONS
FEATURE_ID=166
PEPMASS=699.3802
SCANS=166
RTINSECONDS=353.836
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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701.3710 5.9E1
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702.3276 2.3E1
1004.5340 3.2E1
1045.7279 5.6E1
1083.7493 3.0E1
1128.7413 2.1E1
END IONS
BEGIN IONS
FEATURE_ID=167
PEPMASS=735.3832
SCANS=167
RTINSECONDS=345.775
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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224.5972 2.4E1
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739.3845 3.8E1
END IONS
BEGIN IONS
FEATURE_ID=168
PEPMASS=787.2319
SCANS=168
RTINSECONDS=80.549
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
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930.3438 2.5E1
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1172.9512 2.1E1
END IONS
BEGIN IONS
FEATURE_ID=169
PEPMASS=831.2576
SCANS=169
RTINSECONDS=85.984
CHARGE=1-
MSLEVEL=2
MERGED_STATS=2 / 2 (0 removed due to low quality, 0 removed due to low cosine).
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BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=172
PEPMASS=865.1959
SCANS=172
RTINSECONDS=59.209
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
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END IONS
BEGIN IONS
FEATURE_ID=173
PEPMASS=879.1799
SCANS=173
RTINSECONDS=143.696
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 2 (0 removed due to low quality, 1 removed due to low cosine).
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1173.2374 1.9E1
1173.3071 2.0E1
1173.5924 2.1E1
1173.6968 2.8E1
1173.7445 2.1E1
1174.2234 3.7E1
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1175.2875 2.2E1
1175.3910 1.9E1
1175.5123 2.7E1
1175.8976 3.3E1
1176.0186 2.5E1
1176.3757 3.5E1
1176.9014 2.7E1
1177.2488 6.2E1
1177.3376 2.2E1
1177.3848 4.9E1
1177.4517 2.0E1
1177.7384 2.7E1
1177.8844 4.7E1
1178.0034 9.5E1
1178.1843 2.0E1
1179.2356 3.2E1
1179.5691 5.8E1
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1180.3787 2.6E1
1181.1741 2.3E1
1181.3473 4.4E1
1181.5588 5.7E1
1181.7219 2.8E1
1182.1946 2.1E1
1183.2289 9.3E1
1184.2183 4.0E1
1184.2570 2.8E2
1184.5192 2.2E1
1184.6089 2.5E1
1184.7625 3.1E1
1184.8223 4.5E1
1185.0352 2.6E1
1185.4108 3.1E1
1185.4705 3.3E1
1185.7390 2.5E1
1186.5366 2.4E1
1186.7831 2.2E1
1186.8727 2.1E1
1186.9885 2.2E1
1187.0785 3.3E1
1187.3103 2.7E1
1187.5334 9.0E1
1187.8833 5.7E1
1187.9641 7.0E1
1188.2661 3.6E1
1188.3634 2.9E1
1189.2103 2.2E1
1189.6123 2.0E1
1189.7419 2.4E1
1190.4889 2.1E1
1190.5326 2.0E1
1191.3521 2.0E1
1191.4434 4.2E1
1191.7733 4.7E1
1192.0879 2.6E1
1192.3058 2.8E1
1192.7241 3.3E1
1193.2007 1.9E1
1194.2399 3.4E1
1194.3618 2.8E1
1194.7001 1.9E1
1195.0106 2.2E1
1195.3682 2.5E1
1195.4954 4.5E1
1195.7490 4.8E1
1196.2108 2.5E1
1197.2388 5.5E1
1197.7407 2.5E1
1198.1357 2.5E1
1198.3771 2.5E1
1198.7677 2.1E1
1199.1047 2.2E1
1199.7306 2.0E1
1199.8441 2.0E1
END IONS
BEGIN IONS
FEATURE_ID=174
PEPMASS=1151.2455
SCANS=174
RTINSECONDS=130.638
CHARGE=1-
MSLEVEL=2
MERGED_STATS=1 / 1 (0 removed due to low quality, 0 removed due to low cosine).
100.4237 2.4E1
100.6738 2.0E1
102.5651 1.9E1
103.9569 2.4E1
103.9860 1.9E1
105.3411 1.9E1
106.1901 2.2E1
107.1313 2.5E1
109.2523 2.8E1
109.7162 7.1E1
109.7456 2.5E1
120.3315 2.5E1
125.5477 2.1E1
125.9222 2.0E1
127.2570 1.9E1
133.3181 1.9E1
133.7490 3.4E1
134.6577 2.1E1
138.5353 2.1E1
150.2533 2.5E1
155.9770 2.1E1
158.4602 5.4E1
160.0204 3.7E1
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165.2678 4.5E1
169.4922 3.5E1
170.3566 2.0E1
177.0574 2.0E1
178.7888 2.2E1
192.5094 2.5E1
196.6672 2.2E1
197.9027 1.5E2
198.3448 2.1E1
198.6342 2.3E1
201.4427 2.8E1
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210.6326 3.7E1
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224.4631 3.5E1
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370.0817 2.4E1
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377.3222 2.6E1
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473.7216 1.9E1
480.1998 2.3E1
511.1287 3.6E1
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557.0225 3.1E1
564.6517 2.0E1
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567.1138 2.3E1
573.0972 5.4E1
573.1650 3.3E1
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577.0881 2.3E1
577.1369 3.8E2
577.1787 2.2E1
578.1416 1.2E2
579.1251 2.2E1
585.0215 2.1E1
587.4940 2.8E1
590.9427 2.8E1
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595.0433 3.5E1
599.7848 2.1E1
604.7918 2.2E1
606.7740 2.1E1
615.1452 2.3E1
621.1511 2.0E1
629.2094 4.7E1
631.9427 2.4E1
634.0394 2.2E1
635.0112 2.4E1
636.0612 4.9E1
641.1431 2.4E1
641.7219 1.9E1
642.9537 8.0E1
646.1599 3.1E1
647.4451 2.8E1
649.1103 3.1E1
680.7242 2.0E1
683.1524 2.1E1
690.7975 3.0E1
692.0821 3.2E1
699.1450 5.8E1
701.1361 5.6E1
706.2103 3.0E1
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711.1222 1.6E2
711.1465 2.1E1
712.1518 4.0E1
713.9953 3.7E1
714.6616 2.5E1
720.9418 2.5E1
721.2748 2.5E1
721.3120 2.4E1
745.0519 3.1E1
751.4210 1.9E1
754.1978 2.1E1
760.3511 2.5E1
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779.1473 2.3E1
780.0573 5.0E1
781.5486 3.0E1
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817.1532 4.1E1
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829.1260 2.4E1
832.9887 2.3E1
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861.1647 1.1E2
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864.1615 4.7E1
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865.1237 1.9E1
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866.1895 1.9E1
878.2926 2.0E1
879.1779 2.7E1
880.1739 3.1E1
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881.6081 4.0E1
883.2022 2.4E1
892.0219 3.4E1
894.9268 2.7E1
895.3882 2.1E1
915.1274 3.0E1
941.2018 2.5E1
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955.2299 2.4E1
957.1865 8.6E1
959.7058 2.6E1
962.5449 2.1E1
966.1902 2.8E1
977.9110 2.9E1
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981.1757 2.5E1
982.2089 2.0E1
984.2308 1.9E1
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989.0148 2.1E1
999.2083 2.1E2
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1000.1911 1.2E2
1000.2318 2.1E1
1000.2982 6.4E1
1001.2489 2.5E1
1011.1666 1.1E2
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1020.1213 3.3E1
1025.1709 3.2E1
1025.2047 2.1E1
1026.0332 2.3E1
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1027.2045 5.2E1
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1065.2802 3.5E1
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1094.7738 2.2E1
1095.8521 2.4E1
1124.3512 2.1E1
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1130.6150 4.2E1
1130.6650 2.2E1
1131.2448 1.9E1
1131.4878 2.1E1
1135.1847 3.6E1
1135.2460 3.7E1
1136.2743 2.7E1
1142.5854 2.5E1
1145.2856 1.9E1
1147.3973 2.5E1
1149.2349 2.0E1
1149.7875 2.2E1
1150.2124 7.8E1
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1150.2819 4.3E1
1150.4104 4.1E1
1150.9972 2.7E1
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1151.1602 2.0E1
1151.2450 1.3E4
1151.3331 3.1E2
1151.3744 4.7E1
1151.5317 3.0E1
1151.7848 2.9E1
1152.1168 2.0E1
1152.2511 7.8E3
1152.3323 2.6E1
1152.3763 1.1E2
1152.4352 4.2E1
1152.8615 2.1E1
1152.8995 2.7E1
1152.9937 2.1E1
1153.1089 5.3E1
1153.2255 1.2E3
1153.2579 2.9E3
1153.3760 2.1E1
1153.5216 2.5E1
1154.1350 2.0E1
1154.2275 3.1E2
1154.2614 2.8E2
1154.3065 3.8E1
1154.3644 4.6E1
1154.9351 2.6E1
1156.3121 2.3E1
1159.4861 2.1E1
1162.5670 2.1E1
1167.2726 2.8E1
1168.2429 2.0E1
1176.8165 3.9E1
1190.2155 2.0E1
1197.6327 3.6E1
1199.5746 4.1E1
END IONS
nf_output/clustering/tall_raw_data.tsv 0000644 0000000 0000000 00000107064 14743203070 017322 0 ustar root root row ID filename area raw_data row m/z row retention time
1 LA_GF_Fr_Ext_Otim_1_neg.mzXML 1092.1254 0 116.9247189336768 7.2616835
2 LA_GF_Fr_Ext_Otim_1_neg.mzXML 1189.4088 0 116.92483788159824 7.6767917
3 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 133.01226611003148 0.4676
4 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 137.01997554386833 0.7179667
5 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 137.0226150999764 1.1697
6 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 137.02295345479357 0.6019667
7 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 138.02603727070166 1.1197166
8 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 153.01740362888083 1.2517667
9 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 165.9745391274642 3.8792
10 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 167.03323159579148 1.2517667
11 LA_GF_Fr_Ext_Otim_1_neg.mzXML 20.609234 0 191.0173844137244 0.40205
12 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 191.051737752739 0.32918334
13 LA_GF_Fr_Ext_Otim_1_neg.mzXML 92.31402 0 191.0544407167349 0.3723083
14 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 203.01807480610933 0.37145
15 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 215.02991280722404 0.438425
16 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 223.04417344574216 0.37145
17 LA_GF_Fr_Ext_Otim_1_neg.mzXML 1304.1036 0 248.07675936585645 3.9019585
18 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 251.20042006277083 7.139567
19 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 252.20393639037016 7.139567
20 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 265.14637446142893 4.8272667
21 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 267.0700750281825 0.35031667
22 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 267.2308858924204 7.9230833
23 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 271.0595069397226 4.1198335
24 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 277.2157370446176 7.3132668
25 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 279.23160237092185 7.75045
26 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 281.24679336129145 8.23565
27 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 282.250149757995 8.23565
28 LA_GF_Fr_Ext_Otim_1_neg.mzXML 4052.7324 0 283.05873048356733 4.9866614
29 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 284.03138136006504 5.0920334
30 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 285.07539561400284 4.9195666
31 LA_GF_Fr_Ext_Otim_1_neg.mzXML 116.77557 0 287.05365968990685 3.8265417
32 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 287.0904666578898 4.5208836
33 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 289.07000719878835 2.2694333
34 LA_GF_Fr_Ext_Otim_1_neg.mzXML 31.165207 0 289.1321700135365 5.030489
35 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 293.1779641637657 5.452067
36 LA_GF_Fr_Ext_Otim_1_neg.mzXML 217.61995 0 293.2100281065189 5.8307085
37 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 293.2106977276445 6.3820834
38 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 295.04405705306806 2.0026
39 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 295.22601209844794 6.64885
40 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 295.2265017053643 6.1651
41 LA_GF_Fr_Ext_Otim_1_neg.mzXML 17956.85 0 297.1505061323362 4.7387667
42 LA_GF_Fr_Ext_Otim_1_neg.mzXML 2981.0674 0 298.1539192812521 4.587283
43 LA_GF_Fr_Ext_Otim_1_neg.mzXML 2613.5103 0 299.0534738501587 4.5762887
44 LA_GF_Fr_Ext_Otim_1_neg.mzXML 1349.0458 0 299.0537510990605 5.104711
45 LA_GF_Fr_Ext_Otim_1_neg.mzXML 67.45537 0 301.07110702049147 4.3335166
46 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 301.21571535421856 7.486483
47 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 301.21600921381184 7.139567
48 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 303.0050589726063 5.5867167
49 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 305.06458500658005 2.1359334
50 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 307.1897646640738 4.654
51 LA_GF_Fr_Ext_Otim_1_neg.mzXML 4310.9214 0 311.1661663604804 4.607017
52 LA_GF_Fr_Ext_Otim_1_neg.mzXML 121.22798 0 313.069638629989 5.1457887
53 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 313.07037603642794 6.0308666
54 LA_GF_Fr_Ext_Otim_1_neg.mzXML 1974.953 0 313.10813080966625 3.2867417
55 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 313.23749319425366 4.612983
56 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 315.0495263959376 3.769
57 LA_GF_Fr_Ext_Otim_1_neg.mzXML 51.072163 0 315.0692756310393 0.40205
58 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 321.1225442936868 3.81025
59 LA_GF_Fr_Ext_Otim_1_neg.mzXML 7209.4277 0 325.1819582645764 4.363567
60 LA_GF_Fr_Ext_Otim_1_neg.mzXML 28908.828 0 325.1820273645307 5.088217
61 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 327.07115378922134 0.484375
62 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 327.0732404346716 1.21085
63 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 327.08584039636605 7.27225
64 LA_GF_Fr_Ext_Otim_1_neg.mzXML 509.00266 0 327.12472921225924 3.4450333
65 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 327.21619450720254 3.9442832
66 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 327.25265876606966 6.8740335
67 LA_GF_Fr_Ext_Otim_1_neg.mzXML 135.55026 0 329.0654003443234 4.7116666
68 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 329.0658178536145 4.3459167
69 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 329.2316425035342 4.4287
70 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 331.2465556666337 4.1198335
71 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 335.13731485256613 4.3720503
72 LA_GF_Fr_Ext_Otim_1_neg.mzXML 16519.486 0 339.197603064984 5.4552555
73 LA_GF_Fr_Ext_Otim_1_neg.mzXML 9118.563 0 339.1978280318046 4.8110666
74 LA_GF_Fr_Ext_Otim_1_neg.mzXML 1452.2458 0 341.17650361074215 4.10705
75 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 341.2105434717684 6.740783
76 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 349.05721940661306 1.5244417
77 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 350.06191852066985 1.6962667
78 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 353.1994528585789 5.3177333
79 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 353.21419685131093 6.114
80 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 355.1894070710528 7.4047
81 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 355.18940962340486 6.740783
82 LA_GF_Fr_Ext_Otim_1_neg.mzXML 553.5303 0 355.19215292195514 4.37245
83 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 357.0962423252599 4.1315336
84 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 359.11226337643006 4.2120833
85 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 365.0535628782121 1.8691666
86 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 367.1236119428631 0.55125
87 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 369.0963587676876 7.27225
88 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 369.2994739662045 7.7094336
89 LA_GF_Fr_Ext_Otim_1_neg.mzXML 1.0255008 0 371.0963266952238 1.2079667
90 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 381.1394311957581 0.6019667
91 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 381.23073012888887 5.9803333
92 LA_GF_Fr_Ext_Otim_1_neg.mzXML 12.55725 0 383.3144005418365 8.0401
93 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 383.35120616770536 8.75745
94 LA_GF_Fr_Ext_Otim_1_neg.mzXML 3.149869 0 387.0724288487799 3.050478
95 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 393.1376747694481 0.6804583
96 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 393.1382747806461 1.21085
97 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 395.15436936121614 1.9105
98 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 397.2253429640281 5.4010334
99 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 397.3315178886986 8.366834
100 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 411.00536726117696 2.97345
101 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 411.0912067137846 4.53865
102 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 415.1227238715211 1.3538334
103 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 415.1233240568074 1.9105
104 LA_GF_Fr_Ext_Otim_1_neg.mzXML 1.6705422 0 416.1282023500471 1.5372499
105 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 417.1023413481216 0.7339333
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109 LA_GF_Fr_Ext_Otim_1_neg.mzXML 5120.202 0 431.0966050009576 2.9580834
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112 LA_GF_Fr_Ext_Otim_1_neg.mzXML 503.7892 0 445.1112584410951 3.0339057
113 LA_GF_Fr_Ext_Otim_1_neg.mzXML 6010.6836 0 447.0930794529792 2.7897222
114 LA_GF_Fr_Ext_Otim_1_neg.mzXML 6.5931273 0 447.111858130584 0.47321114
115 LA_GF_Fr_Ext_Otim_1_neg.mzXML 480.52176 0 447.2144396899748 4.4576726
116 LA_GF_Fr_Ext_Otim_1_neg.mzXML 500.47723 0 448.0945517401632 2.5624833
117 LA_GF_Fr_Ext_Otim_1_neg.mzXML 468.015 0 449.2286281551994 4.4607387
118 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 459.11369227491696 1.9607
119 LA_GF_Fr_Ext_Otim_1_neg.mzXML 1355.1997 0 461.106715557381 2.8504748
120 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 461.202022960577 2.9321833
121 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 467.1701214344736 6.34055
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123 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 469.0799918885059 3.7185166
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128 LA_GF_Fr_Ext_Otim_1_neg.mzXML 831.0717 0 483.0691720189188 2.7641335
129 LA_GF_Fr_Ext_Otim_1_neg.mzXML 133.76595 0 489.191125677476 6.5845413
130 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 491.1387879042421 1.4737667
131 LA_GF_Fr_Ext_Otim_1_neg.mzXML 1273.1753 0 497.16553600157215 3.922575
132 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 501.0703711580176 3.0145166
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140 LA_GF_Fr_Ext_Otim_1_neg.mzXML 16.073807 0 523.1237864288777 3.6201222
141 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 541.3033960675077 5.410392
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146 LA_GF_Fr_Ext_Otim_1_neg.mzXML 13.972907 0 551.1408147950311 2.4693167
147 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 567.1344007535295 2.5491748
148 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 567.1364833142225 2.1737833
149 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 577.1339578755153 2.1531
150 LA_GF_Fr_Ext_Otim_1_neg.mzXML 1089.2063 0 579.1337317260175 2.78445
151 LA_GF_Fr_Ext_Otim_1_neg.mzXML 8.803942 0 581.1510638319901 2.4086723
152 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 587.1819236329688 5.855533
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158 LA_GF_Fr_Ext_Otim_1_neg.mzXML 380.37775 0 607.1672832879774 2.8259332
159 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 611.2326897970772 5.0920334
160 LA_GF_Fr_Ext_Otim_1_neg.mzXML 550.3918 0 612.0644680766542 3.6597667
161 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 621.1967812763352 4.7277665
162 LA_GF_Fr_Ext_Otim_1_neg.mzXML 32.1364 0 625.2485331860706 5.1502585
163 LA_GF_Fr_Ext_Otim_1_neg.mzXML 0.0 0 631.1089027084624 3.769
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171 LA_GF_Fr_Ext_Otim_1_neg.mzXML 13.6619425 0 863.1831574945114 2.627539
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1 LA_GF_Fr_Ext_Otim_2_neg.mzXML 0.0 0 116.9247189336768 7.2616835
2 LA_GF_Fr_Ext_Otim_2_neg.mzXML 0.0 0 116.92483788159824 7.6767917
3 LA_GF_Fr_Ext_Otim_2_neg.mzXML 8134.5366 0 133.01226611003148 0.4676
4 LA_GF_Fr_Ext_Otim_2_neg.mzXML 0.0 0 137.01997554386833 0.7179667
5 LA_GF_Fr_Ext_Otim_2_neg.mzXML 45527.438 0 137.0226150999764 1.1697
6 LA_GF_Fr_Ext_Otim_2_neg.mzXML 164613.8 0 137.02295345479357 0.6019667
7 LA_GF_Fr_Ext_Otim_2_neg.mzXML 4626.743 0 138.02603727070166 1.1197166
8 LA_GF_Fr_Ext_Otim_2_neg.mzXML 7043.725 0 153.01740362888083 1.2517667
9 LA_GF_Fr_Ext_Otim_2_neg.mzXML 0.0 0 165.9745391274642 3.8792
10 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1399.0371 0 167.03323159579148 1.2517667
11 LA_GF_Fr_Ext_Otim_2_neg.mzXML 9131.219 0 191.0173844137244 0.40205
12 LA_GF_Fr_Ext_Otim_2_neg.mzXML 0.0 0 191.051737752739 0.32918334
13 LA_GF_Fr_Ext_Otim_2_neg.mzXML 24750.838 0 191.0544407167349 0.3723083
14 LA_GF_Fr_Ext_Otim_2_neg.mzXML 14266.3955 0 203.01807480610933 0.37145
15 LA_GF_Fr_Ext_Otim_2_neg.mzXML 2638.0593 0 215.02991280722404 0.438425
16 LA_GF_Fr_Ext_Otim_2_neg.mzXML 9662.314 0 223.04417344574216 0.37145
17 LA_GF_Fr_Ext_Otim_2_neg.mzXML 0.0 0 248.07675936585645 3.9019585
18 LA_GF_Fr_Ext_Otim_2_neg.mzXML 10676.3955 0 251.20042006277083 7.139567
19 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1724.209 0 252.20393639037016 7.139567
20 LA_GF_Fr_Ext_Otim_2_neg.mzXML 20278.354 0 265.14637446142893 4.8272667
21 LA_GF_Fr_Ext_Otim_2_neg.mzXML 2809.171 0 267.0700750281825 0.35031667
22 LA_GF_Fr_Ext_Otim_2_neg.mzXML 3149.8408 0 267.2308858924204 7.9230833
23 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1479.4882 0 271.0595069397226 4.1198335
24 LA_GF_Fr_Ext_Otim_2_neg.mzXML 31313.332 0 277.2157370446176 7.3132668
25 LA_GF_Fr_Ext_Otim_2_neg.mzXML 100908.5 0 279.23160237092185 7.75045
26 LA_GF_Fr_Ext_Otim_2_neg.mzXML 46085.863 0 281.24679336129145 8.23565
27 LA_GF_Fr_Ext_Otim_2_neg.mzXML 8798.56 0 282.250149757995 8.23565
28 LA_GF_Fr_Ext_Otim_2_neg.mzXML 2211.9824 0 283.05873048356733 4.9866614
29 LA_GF_Fr_Ext_Otim_2_neg.mzXML 14240.597 0 284.03138136006504 5.0920334
30 LA_GF_Fr_Ext_Otim_2_neg.mzXML 11372.097 0 285.07539561400284 4.9195666
31 LA_GF_Fr_Ext_Otim_2_neg.mzXML 806.7667 0 287.05365968990685 3.8265417
32 LA_GF_Fr_Ext_Otim_2_neg.mzXML 355.9799 0 287.0904666578898 4.5208836
33 LA_GF_Fr_Ext_Otim_2_neg.mzXML 3280.6387 0 289.07000719878835 2.2694333
34 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1820.8534 0 289.1321700135365 5.030489
35 LA_GF_Fr_Ext_Otim_2_neg.mzXML 20905.395 0 293.1779641637657 5.452067
36 LA_GF_Fr_Ext_Otim_2_neg.mzXML 5266.614 0 293.2100281065189 5.8307085
37 LA_GF_Fr_Ext_Otim_2_neg.mzXML 11783.393 0 293.2106977276445 6.3820834
38 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1447.3613 0 295.04405705306806 2.0026
39 LA_GF_Fr_Ext_Otim_2_neg.mzXML 4527.2036 0 295.22601209844794 6.64885
40 LA_GF_Fr_Ext_Otim_2_neg.mzXML 39395.684 0 295.2265017053643 6.1651
41 LA_GF_Fr_Ext_Otim_2_neg.mzXML 23631.617 0 297.1505061323362 4.7387667
42 LA_GF_Fr_Ext_Otim_2_neg.mzXML 0.0 0 298.1539192812521 4.587283
43 LA_GF_Fr_Ext_Otim_2_neg.mzXML 105.05293 0 299.0534738501587 4.5762887
44 LA_GF_Fr_Ext_Otim_2_neg.mzXML 164885.19 0 299.0537510990605 5.104711
45 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1742.1049 0 301.07110702049147 4.3335166
46 LA_GF_Fr_Ext_Otim_2_neg.mzXML 4456.2637 0 301.21571535421856 7.486483
47 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1968.7018 0 301.21600921381184 7.139567
48 LA_GF_Fr_Ext_Otim_2_neg.mzXML 2293.5176 0 303.0050589726063 5.5867167
49 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1239.6599 0 305.06458500658005 2.1359334
50 LA_GF_Fr_Ext_Otim_2_neg.mzXML 759.66846 0 307.1897646640738 4.654
51 LA_GF_Fr_Ext_Otim_2_neg.mzXML 6491.67 0 311.1661663604804 4.607017
52 LA_GF_Fr_Ext_Otim_2_neg.mzXML 79272.09 0 313.069638629989 5.1457887
53 LA_GF_Fr_Ext_Otim_2_neg.mzXML 2102.898 0 313.07037603642794 6.0308666
54 LA_GF_Fr_Ext_Otim_2_neg.mzXML 0.0 0 313.10813080966625 3.2867417
55 LA_GF_Fr_Ext_Otim_2_neg.mzXML 670.10284 0 313.23749319425366 4.612983
56 LA_GF_Fr_Ext_Otim_2_neg.mzXML 11980.218 0 315.0495263959376 3.769
57 LA_GF_Fr_Ext_Otim_2_neg.mzXML 24068.467 0 315.0692756310393 0.40205
58 LA_GF_Fr_Ext_Otim_2_neg.mzXML 717.93585 0 321.1225442936868 3.81025
59 LA_GF_Fr_Ext_Otim_2_neg.mzXML 0.0 0 325.1819582645764 4.363567
60 LA_GF_Fr_Ext_Otim_2_neg.mzXML 10318.017 0 325.1820273645307 5.088217
61 LA_GF_Fr_Ext_Otim_2_neg.mzXML 11553.696 0 327.07115378922134 0.484375
62 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1269.214 0 327.0732404346716 1.21085
63 LA_GF_Fr_Ext_Otim_2_neg.mzXML 5412.0596 0 327.08584039636605 7.27225
64 LA_GF_Fr_Ext_Otim_2_neg.mzXML 0.0 0 327.12472921225924 3.4450333
65 LA_GF_Fr_Ext_Otim_2_neg.mzXML 784.56476 0 327.21619450720254 3.9442832
66 LA_GF_Fr_Ext_Otim_2_neg.mzXML 2919.4114 0 327.25265876606966 6.8740335
67 LA_GF_Fr_Ext_Otim_2_neg.mzXML 2623.4263 0 329.0654003443234 4.7116666
68 LA_GF_Fr_Ext_Otim_2_neg.mzXML 692.99664 0 329.0658178536145 4.3459167
69 LA_GF_Fr_Ext_Otim_2_neg.mzXML 688.61035 0 329.2316425035342 4.4287
70 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1113.9432 0 331.2465556666337 4.1198335
71 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1602.3953 0 335.13731485256613 4.3720503
72 LA_GF_Fr_Ext_Otim_2_neg.mzXML 24513.688 0 339.197603064984 5.4552555
73 LA_GF_Fr_Ext_Otim_2_neg.mzXML 0.0 0 339.1978280318046 4.8110666
74 LA_GF_Fr_Ext_Otim_2_neg.mzXML 167.64185 0 341.17650361074215 4.10705
75 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1609.2213 0 341.2105434717684 6.740783
76 LA_GF_Fr_Ext_Otim_2_neg.mzXML 9205.745 0 349.05721940661306 1.5244417
77 LA_GF_Fr_Ext_Otim_2_neg.mzXML 996.40344 0 350.06191852066985 1.6962667
78 LA_GF_Fr_Ext_Otim_2_neg.mzXML 6336.1035 0 353.1994528585789 5.3177333
79 LA_GF_Fr_Ext_Otim_2_neg.mzXML 3141.4832 0 353.21419685131093 6.114
80 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1385.8054 0 355.1894070710528 7.4047
81 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1505.2039 0 355.18940962340486 6.740783
82 LA_GF_Fr_Ext_Otim_2_neg.mzXML 251.55394 0 355.19215292195514 4.37245
83 LA_GF_Fr_Ext_Otim_2_neg.mzXML 2481.6467 0 357.0962423252599 4.1315336
84 LA_GF_Fr_Ext_Otim_2_neg.mzXML 373.80618 0 359.11226337643006 4.2120833
85 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1542.1816 0 365.0535628782121 1.8691666
86 LA_GF_Fr_Ext_Otim_2_neg.mzXML 4881.0195 0 367.1236119428631 0.55125
87 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1040.3002 0 369.0963587676876 7.27225
88 LA_GF_Fr_Ext_Otim_2_neg.mzXML 3578.9478 0 369.2994739662045 7.7094336
89 LA_GF_Fr_Ext_Otim_2_neg.mzXML 6911.3726 0 371.0963266952238 1.2079667
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92 LA_GF_Fr_Ext_Otim_2_neg.mzXML 2282.404 0 383.3144005418365 8.0401
93 LA_GF_Fr_Ext_Otim_2_neg.mzXML 946.5974 0 383.35120616770536 8.75745
94 LA_GF_Fr_Ext_Otim_2_neg.mzXML 2850.6714 0 387.0724288487799 3.050478
95 LA_GF_Fr_Ext_Otim_2_neg.mzXML 2037.76 0 393.1376747694481 0.6804583
96 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1264.05 0 393.1382747806461 1.21085
97 LA_GF_Fr_Ext_Otim_2_neg.mzXML 2024.35 0 395.15436936121614 1.9105
98 LA_GF_Fr_Ext_Otim_2_neg.mzXML 6460.0596 0 397.2253429640281 5.4010334
99 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1927.1512 0 397.3315178886986 8.366834
100 LA_GF_Fr_Ext_Otim_2_neg.mzXML 556.3054 0 411.00536726117696 2.97345
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103 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1971.5756 0 415.1233240568074 1.9105
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105 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1051.4667 0 417.1023413481216 0.7339333
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107 LA_GF_Fr_Ext_Otim_2_neg.mzXML 5145.595 0 425.2564559064646 6.114
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136 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1385.9526 0 513.1604714471384 0.8157667
137 LA_GF_Fr_Ext_Otim_2_neg.mzXML 1150.1821 0 513.3093622067304 6.1651
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139 LA_GF_Fr_Ext_Otim_2_neg.mzXML 3344.3313 0 519.2445362753494 2.5488334
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END IONS
BEGIN IONS
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END IONS
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END IONS
BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
SCANS=15
PEPMASS=215.0299
CHARGE=-1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
SCANS=19
PEPMASS=252.2039
CHARGE=-1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
SCANS=25
PEPMASS=279.2316
CHARGE=-1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
SCANS=26
PEPMASS=281.2468
CHARGE=-1
COLLISION_ENERGY=0.0
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BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
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END IONS
BEGIN IONS
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PEPMASS=295.2265
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END IONS
BEGIN IONS
SCANS=41
PEPMASS=297.1505
CHARGE=-1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
SCANS=52
PEPMASS=313.0696
CHARGE=-1
COLLISION_ENERGY=0.0
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BEGIN IONS
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END IONS
BEGIN IONS
SCANS=55
PEPMASS=313.2375
CHARGE=-1
COLLISION_ENERGY=0.0
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1153.5553 73.0
END IONS
BEGIN IONS
SCANS=56
PEPMASS=315.0495
CHARGE=-1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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401.1602 200.0
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445.33 120.0
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447.0428 29.0
447.1091 1100.0
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448.3578 19.0
450.1403 58.0
451.0792 300.0
452.3818 39.0
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454.3791 67.0
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456.3447 54.0
456.718 170.0
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463.4149 28.0
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468.0188 20.0
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477.2373 100.0
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495.1674 40.0
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496.8845 34.0
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499.0846 76.0
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507.1241 79.0
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522.3857 98.0
525.5497 45.0
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526.0763 72.0
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527.4625 94.0
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530.9608 38.0
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533.0606 48.0
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550.1877 48.0
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555.3932 130.0
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561.1373 90.0
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562.8174 86.0
565.8592 24.0
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571.1504 170.0
571.2953 25.0
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577.1125 23.0
577.2716 23.0
577.9898 150.0
580.0292 71.0
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587.4435 19.0
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588.1543 79.0
588.6298 20.0
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593.125 44.0
594.1022 90.0
596.3928 100.0
601.1137 30.0
601.1355 130.0
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602.1619 19.0
603.2549 20.0
603.5765 25.0
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604.0221 60.0
604.2703 26.0
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607.1827 29.0
609.036 140.0
610.2363 23.0
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612.1191 90.0
614.0345 130.0
614.2338 70.0
614.6377 68.0
616.0607 46.0
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617.6042 56.0
618.0314 20.0
618.163 59.0
618.9911 19.0
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621.0023 22.0
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622.5831 33.0
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624.1113 33.0
625.364 41.0
628.1503 21.0
628.1928 24.0
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631.1476 22.0
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632.905 27.0
633.0471 25.0
633.1162 37.0
633.142 21.0
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635.0462 21.0
635.4533 26.0
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637.1361 20.0
638.2549 100.0
639.1839 20.0
642.1201 91.0
642.136 24.0
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643.004 32.0
643.0521 19.0
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643.2045 96.0
646.0926 39.0
647.1517 24.0
648.2432 68.0
648.4918 30.0
648.5125 27.0
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650.0236 69.0
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653.1404 150.0
654.0313 19.0
654.1986 26.0
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657.063 22.0
657.1934 260.0
657.3364 24.0
658.1913 27.0
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660.2073 38.0
661.1324 21.0
661.2198 22.0
662.1583 130.0
664.1273 20.0
666.1389 53.0
666.3759 140.0
666.8522 19.0
667.1139 30.0
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670.0527 150.0
670.538 25.0
670.5961 72.0
673.1673 30.0
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674.1209 20.0
674.3437 24.0
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675.0194 25.0
675.1457 140.0
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677.1635 180.0
677.2773 47.0
678.2159 28.0
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680.1983 23.0
680.3365 35.0
682.2244 54.0
683.4116 33.0
685.103 19.0
685.2457 53.0
685.5424 38.0
686.207 69.0
689.0911 25.0
689.2012 58.0
690.2233 33.0
690.2672 140.0
690.5974 21.0
692.3145 230.0
693.1182 73.0
693.188 33.0
693.2233 19.0
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694.0862 34.0
696.2682 68.0
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697.0797 160.0
697.5087 25.0
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698.4833 41.0
699.1867 19.0
701.1963 34.0
701.207 71.0
703.1556 38.0
703.2054 110.0
704.2004 24.0
704.2391 21.0
705.1304 21.0
707.421 120.0
708.0919 28.0
708.192 33.0
710.2554 110.0
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712.0877 80.0
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712.1525 25.0
712.1703 30.0
712.2147 20.0
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713.2499 23.0
713.2731 76.0
714.1943 23.0
714.2601 23.0
714.3479 24.0
716.6163 24.0
717.0814 130.0
719.1496 180.0
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720.6604 24.0
720.9994 66.0
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726.1403 110.0
727.5654 140.0
728.1986 23.0
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728.9848 23.0
729.1835 20.0
729.9056 34.0
730.1917 130.0
730.4913 21.0
731.1289 22.0
732.1237 22.0
732.2186 21.0
733.1716 21.0
733.1824 200.0
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734.6685 24.0
735.1212 150.0
735.1415 20.0
735.1901 33.0
735.2231 46.0
736.1707 28.0
737.1202 19.0
737.1676 28.0
737.2563 24.0
737.9481 120.0
738.2454 25.0
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740.1968 69.0
740.3545 22.0
741.0751 46.0
741.4615 25.0
743.0841 58.0
744.1995 150.0
745.2015 21.0
745.7581 25.0
746.1829 25.0
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747.1364 29.0
747.6484 20.0
749.0087 120.0
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749.2427 20.0
750.6495 37.0
750.667 160.0
752.1647 27.0
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753.1525 25.0
753.1979 110.0
753.2928 29.0
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754.2006 20.0
754.9695 20.0
755.0496 150.0
755.0704 22.0
755.9257 37.0
756.128 43.0
756.2117 40.0
756.5747 110.0
756.6935 28.0
757.1044 20.0
757.2437 130.0
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760.0939 57.0
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761.1512 180.0
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762.2115 31.0
762.4342 27.0
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763.1849 190.0
763.2573 25.0
764.5312 83.0
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765.264 36.0
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767.9499 120.0
769.1199 40.0
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770.7038 20.0
770.8065 210.0
771.2354 29.0
771.2676 28.0
771.4942 23.0
772.0641 150.0
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773.2579 19.0
773.5306 150.0
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773.884 19.0
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774.1703 40.0
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775.0992 120.0
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775.3268 33.0
775.556 25.0
776.9826 30.0
777.1334 19.0
777.2534 210.0
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778.0186 29.0
778.2023 220.0
778.5837 31.0
779.2011 19.0
779.2781 32.0
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781.1542 25.0
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781.2601 50.0
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782.6384 320.0
783.2177 21.0
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785.2615 24.0
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790.121 160.0
790.2479 27.0
790.6161 24.0
790.7086 58.0
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791.1566 170.0
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792.1111 24.0
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793.2068 250.0
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794.131 26.0
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796.2811 23.0
797.0804 19.0
797.1237 20.0
797.1835 210.0
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798.1672 22.0
798.1837 22.0
798.2154 21.0
798.7313 140.0
799.2009 21.0
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800.1768 20.0
800.2233 53.0
802.0267 20.0
802.2209 22.0
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804.2865 130.0
804.4739 22.0
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805.2253 27.0
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807.1356 30.0
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812.1161 27.0
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814.2432 21.0
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814.8085 25.0
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816.0396 19.0
816.2558 21.0
816.4547 65.0
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817.6181 82.0
820.0783 20.0
820.1519 24.0
820.2519 88.0
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825.0349 19.0
825.3448 29.0
825.3712 29.0
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830.3387 190.0
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832.0723 54.0
832.1213 36.0
832.2235 20.0
832.9735 50.0
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833.3083 25.0
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838.0567 43.0
838.2476 19.0
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840.1425 46.0
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843.8463 86.0
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846.2956 26.0
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847.57 24.0
847.6593 190.0
847.8675 25.0
847.9498 20.0
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850.917 35.0
851.0831 47.0
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BEGIN IONS
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END IONS
BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
SCANS=72
PEPMASS=339.1976
CHARGE=-1
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END IONS
BEGIN IONS
SCANS=73
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
SCANS=74
PEPMASS=341.1765
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BEGIN IONS
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END IONS
BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
SCANS=111
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END IONS
BEGIN IONS
SCANS=112
PEPMASS=445.1113
CHARGE=-1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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PEPMASS=447.0931
CHARGE=-1
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END IONS
BEGIN IONS
SCANS=114
PEPMASS=447.1119
CHARGE=-1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
SCANS=115
PEPMASS=447.2144
CHARGE=-1
COLLISION_ENERGY=0.0
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
SCANS=129
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
SCANS=141
PEPMASS=541.3034
CHARGE=-1
COLLISION_ENERGY=0.0
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BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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PEPMASS=579.1337
CHARGE=-1
COLLISION_ENERGY=0.0
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BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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PEPMASS=1151.2455
CHARGE=-1
COLLISION_ENERGY=0.0
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196.6672 22.0
197.9027 150.0
198.3448 21.0
198.6342 23.0
201.4427 28.0
203.7866 27.0
210.6326 37.0
216.1152 29.0
220.5944 23.0
221.0416 29.0
224.4631 35.0
226.3333 19.0
247.9461 20.0
249.5249 48.0
261.0533 33.0
262.7155 50.0
267.6897 30.0
272.6628 38.0
272.7983 20.0
281.9726 43.0
287.061 45.0
294.4113 27.0
296.093 30.0
299.0599 20.0
323.8782 21.0
327.7035 22.0
328.4026 20.0
343.4961 40.0
349.253 42.0
351.2384 20.0
351.9117 25.0
370.0817 24.0
370.587 22.0
377.3222 26.0
411.0768 66.0
412.0627 29.0
413.0806 38.0
429.1464 20.0
451.057 21.0
451.0858 26.0
451.0995 50.0
460.2385 260.0
467.0257 31.0
473.7216 19.0
480.1998 23.0
511.1287 36.0
531.0963 54.0
534.6365 20.0
538.1904 24.0
548.2591 25.0
550.7895 43.0
557.0225 31.0
564.6517 20.0
565.2646 37.0
567.1138 23.0
573.0972 54.0
573.165 33.0
573.184 25.0
576.1874 25.0
577.0881 23.0
577.1369 380.0
577.1787 22.0
578.1416 120.0
579.1251 22.0
585.0215 21.0
587.494 28.0
590.9427 28.0
593.1303 30.0
594.6345 27.0
595.0433 35.0
599.7848 21.0
604.7918 22.0
606.774 21.0
615.1452 23.0
621.1511 20.0
629.2094 47.0
631.9427 24.0
634.0394 22.0
635.0112 24.0
636.0612 49.0
641.1431 24.0
641.7219 19.0
642.9537 80.0
646.1599 31.0
647.4451 28.0
649.1103 31.0
680.7242 20.0
683.1524 21.0
690.7975 30.0
692.0821 32.0
699.145 58.0
701.1361 56.0
706.2103 30.0
709.1006 38.0
711.1222 160.0
711.1465 21.0
712.1518 40.0
713.9953 37.0
714.6616 25.0
720.9418 25.0
721.2748 25.0
721.312 24.0
745.0519 31.0
751.421 19.0
754.1978 21.0
760.3511 25.0
761.2307 53.0
777.2831 41.0
779.1473 23.0
780.0573 50.0
781.5486 30.0
781.582 23.0
787.2359 46.0
817.1532 41.0
819.1238 30.0
819.1642 34.0
820.1454 64.0
820.186 24.0
820.3613 25.0
821.1536 20.0
829.126 24.0
832.9887 23.0
838.357 38.0
846.1738 20.0
858.7885 20.0
861.1647 110.0
862.1874 27.0
863.1671 600.0
863.2038 440.0
864.1615 47.0
864.1937 310.0
864.2303 20.0
864.2871 26.0
865.1237 19.0
865.1833 60.0
865.2171 28.0
866.1895 19.0
878.2926 20.0
879.1779 27.0
880.1739 31.0
880.1921 30.0
881.6081 40.0
883.2022 24.0
892.0219 34.0
894.9268 27.0
895.3882 21.0
915.1274 30.0
941.2018 25.0
942.7542 33.0
955.2299 24.0
957.1865 86.0
959.7058 26.0
962.5449 21.0
966.1902 28.0
977.911 29.0
979.1661 22.0
981.1757 25.0
982.2089 20.0
984.2308 19.0
986.0068 22.0
989.0148 21.0
999.2083 210.0
999.2474 23.0
1000.1911 120.0
1000.2318 21.0
1000.2982 64.0
1001.2489 25.0
1011.1666 110.0
1019.6549 28.0
1020.1213 33.0
1025.1709 32.0
1025.2047 21.0
1026.0332 23.0
1026.1926 21.0
1027.2045 52.0
1027.3135 20.0
1028.1135 22.0
1035.4375 22.0
1035.5927 25.0
1041.261 21.0
1043.171 27.0
1065.2802 35.0
1066.4678 44.0
1067.6294 35.0
1072.6499 19.0
1078.4589 20.0
1082.0562 47.0
1094.7738 22.0
1095.8521 24.0
1124.3512 21.0
1126.5138 20.0
1130.615 42.0
1130.665 22.0
1131.2448 19.0
1131.4878 21.0
1135.1847 36.0
1135.246 37.0
1136.2743 27.0
1142.5854 25.0
1145.2856 19.0
1147.3973 25.0
1149.2349 20.0
1149.7875 22.0
1150.2124 78.0
1150.2358 25.0
1150.2819 43.0
1150.4104 41.0
1150.9972 27.0
1151.1042 28.0
1151.1602 20.0
1151.245 13000.0
1151.3331 310.0
1151.3744 47.0
1151.5317 30.0
1151.7848 29.0
1152.1168 20.0
1152.2511 7800.0
1152.3323 26.0
1152.3763 110.0
1152.4352 42.0
1152.8615 21.0
1152.8995 27.0
1152.9937 21.0
1153.1089 53.0
1153.2255 1200.0
1153.2579 2900.0
1153.376 21.0
1153.5216 25.0
1154.135 20.0
1154.2275 310.0
1154.2614 280.0
1154.3065 38.0
1154.3644 46.0
1154.9351 26.0
1156.3121 23.0
1159.4861 21.0
1162.567 21.0
1167.2726 28.0
1168.2429 20.0
1176.8165 39.0
1190.2155 20.0
1197.6327 36.0
1199.5746 41.0
END IONS
nf_output/GNPS-NIST14-MATCHES.mgf.tsv 0000644 0000000 0000000 00000000001 14743203067 015653 0 ustar root root
nf_output/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14743203067 017125 0 ustar root root
nf_output/DRUGS-OF-ABUSE-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14743203067 016227 0 ustar root root
nf_output/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14743203066 017626 0 ustar root root
nf_output/GNPS-COLLECTIONS-MISC.mgf.tsv 0000644 0000000 0000000 00000000001 14743203067 016156 0 ustar root root
nf_output/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14743203067 017062 0 ustar root root
nf_output/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14743203066 017201 0 ustar root root
nf_output/PNNL-LIPIDS-POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14743203067 016073 0 ustar root root
nf_output/GNPS-SUSPECTLIST.mgf.tsv 0000644 0000000 0000000 00000000001 14743203075 015470 0 ustar root root
nf_output/GNPS-SELLECKCHEM-FDA-PART2.mgf.tsv 0000644 0000000 0000000 00000000001 14743203067 016604 0 ustar root root
nf_output/MMV_POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14743203066 015062 0 ustar root root
nf_output/GNPS-EMBL-MCF.mgf.tsv 0000644 0000000 0000000 00000000001 14743203067 014771 0 ustar root root
nf_output/ECRFS_DB.mgf.tsv 0000644 0000000 0000000 00000000001 14743203067 014311 0 ustar root root
nf_output/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14743203067 021530 0 ustar root root
nf_output/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf.tsv 0000644 0000000 0000000 00000000001 14743203067 020275 0 ustar root root
nf_output/MMV_NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14743203067 015023 0 ustar root root
nf_output/filesummary/ 0000755 0000000 0000000 00000000000 14743203067 014142 5 ustar root root nf_output/filesummary/summaryresult.tsv 0000644 0000000 0000000 00000000001 14743203067 017623 0 ustar root root
nf_output/GNPS-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14743203070 014745 0 ustar root root
nf_output/PNNL-LIPIDS-NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14743203067 016033 0 ustar root root
nf_output/HMDB.mgf.tsv 0000644 0000000 0000000 00000000001 14743203066 013613 0 ustar root root
nf_output/UM-NPDC.mgf.tsv 0000644 0000000 0000000 00000000001 14743203066 014144 0 ustar root root
nf_output/HCE-CELL-LYSATE-LIPIDS.mgf.tsv 0000644 0000000 0000000 00000000001 14743203066 016176 0 ustar root root
nf_output/networking/ 0000755 0000000 0000000 00000000000 14743203471 013773 5 ustar root root nf_output/networking/params/ 0000755 0000000 0000000 00000000000 14743203071 015252 5 ustar root root nf_output/networking/params/0.params 0000644 0000000 0000000 00000000261 14743203071 016615 0 ustar root root ALIGNS_FORMAT=tsv
MIN_MATCHED_PEAKS=4
TOLERANCE_PEAK=0.02
TOLERANCE_PM=0.02
PAIRS_MIN_COSINE=0.7
MAX_SHIFT=1999.0
INPUT_SPECTRA_MS2=spectra_filtered.mgf
IDX_START=0
IDX_END=174
nf_output/networking/clustersummary_with_network.tsv 0000644 0000000 0000000 00000024711 14743203467 022446 0 ustar root root cluster index parent mass RTMean component #Scan# Compound_Name
1 116.9247189336768 7.2616835 -1
2 116.92483788159824 7.6767917 -1
3 133.01226611003148 0.4676 -1
4 137.01997554386833 0.7179667 -1
5 137.0226150999764 1.1697 -1
6 137.02295345479357 0.6019667 -1
7 138.02603727070166 1.1197166 -1
8 153.01740362888083 1.2517667 -1
9 165.9745391274642 3.8792 -1
10 167.03323159579148 1.2517667 -1 10.0 Homogentisic acid - 40.0 eV
11 191.0173844137244 0.40205 -1 11.0 Massbank:PR309127 Citric acid (Not validated, isomer of 228)
12 191.051737752739 0.32918334 -1
13 191.0544407167349 0.3723083 -1 13.0 Quinic acid 20eV
14 203.01807480610933 0.37145 -1
15 215.02991280722404 0.438425 -1
16 223.04417344574216 0.37145 -1
17 248.07675936585645 3.9019585 -1
18 251.20042006277083 7.139567 -1
19 252.20393639037016 7.139567 -1
20 265.14637446142893 4.8272667 -1
21 267.0700750281825 0.35031667 -1
22 267.2308858924204 7.9230833 -1
23 271.0595069397226 4.1198335 -1
24 277.2157370446176 7.3132668 -1
25 279.23160237092185 7.75045 -1
26 281.24679336129145 8.23565 -1
27 282.250149757995 8.23565 -1
28 283.05873048356733 4.9866614 -1 28.0 Massbank:PR305695 Acacetin
29 284.03138136006504 5.0920334 5
30 285.07539561400284 4.9195666 -1 30.0 Massbank:PR305999 isosakuranetin
31 287.05365968990685 3.8265417 -1
32 287.0904666578898 4.5208836 -1
33 289.07000719878835 2.2694333 -1 33.0 Massbank:PB002429 Catechin|(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
34 289.1321700135365 5.030489 -1
35 293.1779641637657 5.452067 -1
36 293.2100281065189 5.8307085 -1 36.0 Suspect related to 9-Hydroperoxy-10E,12Z,15Z-octadecatrienoic acid (predicted molecular formula SIRIUS: C18H30O3 / BUDDY: C18H30O3) with delta m/z -15.995 (putative explanation: Ser->Ala substitution|Tyr->Phe substitution|reduction; atomic difference: -1O|-1O|-1O) [M-H]-
37 293.2106977276445 6.3820834 -1
38 295.04405705306806 2.0026 -1
39 295.22601209844794 6.64885 -1
40 295.2265017053643 6.1651 5
41 297.1505061323362 4.7387667 1 41.0 Spectral Match to Decylbenzenesulfonic acid from NIST14
42 298.1539192812521 4.587283 1 42.0 Suspect related to Massbank:AU239460 Canrenone|(9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione (predicted molecular formula SIRIUS: C17H21N3O2 / BUDDY: C17H21N3O2) with delta m/z -41.043 (putative explanation: unspecified; atomic difference: unspecified) [M-H]-
43 299.0534738501587 4.5762887 1 43.0 isokaempferide
44 299.0537510990605 5.104711 5 44.0 Massbank:PR306455 Kaempferol-4'-methyl ether
45 301.07110702049147 4.3335166 -1
46 301.21571535421856 7.486483 -1
47 301.21600921381184 7.139567 -1
48 303.0050589726063 5.5867167 -1 48.0 7-Chloroemodin
49 305.06458500658005 2.1359334 -1 49.0 (+)-Gallocatechin
50 307.1897646640738 4.654 -1
51 311.1661663604804 4.607017 -1
52 313.069638629989 5.1457887 -1
53 313.07037603642794 6.0308666 9 53.0 Massbank:FIO00271 Velutin
54 313.10813080966625 3.2867417 -1
55 313.23749319425366 4.612983 -1
56 315.0495263959376 3.769 -1
57 315.0692756310393 0.40205 -1 57.0 gentisic acid 5-O-beta-glucoside
58 321.1225442936868 3.81025 -1
59 325.1819582645764 4.363567 1 59.0 Suspect related to 15-Ketoiloprost (predicted molecular formula SIRIUS: unknown / BUDDY: C18H32O4S) 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-H2O]-
60 325.1820273645307 5.088217 1 60.0 Suspect related to MassbankEU:ETS00014 C11-LAS (STANDARD MIX)|C11-linear alkylbenzyl sulfonate|4-(undecan-5-yl)benzenesulfonic acid (predicted molecular formula SIRIUS: C14H26N6OS / BUDDY: C21H26O3) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H) [M-H]-
61 327.07115378922134 0.484375 -1
62 327.0732404346716 1.21085 -1
63 327.08584039636605 7.27225 -1
64 327.12472921225924 3.4450333 1 64.0 MassbankEU:ETS00021 SPA-10C (SAMPLE)|C10-sulfophenyl carboxylic acid|6-(4-sulfophenyl)decanoic acid
65 327.21619450720254 3.9442832 -1
66 327.25265876606966 6.8740335 -1
67 329.0654003443234 4.7116666 9 67.0 (2Z)-4,6-dihydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
68 329.0658178536145 4.3459167 -1 68.0 Jaceosidin
69 329.2316425035342 4.4287 -1
70 331.2465556666337 4.1198335 -1
71 335.13731485256613 4.3720503 -1 71.0 Suspect related to N-Caffeoyl-O-methyltyramine (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z 23.016 (putative explanation: Asn->His substitution|Tyr->Trp substitution; atomic difference: 2C,1H,1N,-1O|2C,1H,1N,-1O) [M-H]-
72 339.197603064984 5.4552555 1 72.0 Suspect related to Spectral Match to Decylbenzenesulfonic acid from NIST14 (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z 42.047 (putative explanation: Ala->Leu/Ile substitution|Gly->Val substitution|Propyl|tri-Methylation|unspecified; atomic difference: 3C,6H|3C,6H|3C,6H|3C,6H|3C,H6) [M-H]-
73 339.1978280318046 4.8110666 1 73.0 Suspect related to Spectral Match to Decylbenzenesulfonic acid from NIST14 (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z 42.047 (putative explanation: Ala->Leu/Ile substitution|Gly->Val substitution|Propyl|tri-Methylation|unspecified; atomic difference: 3C,6H|3C,6H|3C,6H|3C,6H|3C,H6) [M-H]-
74 341.17650361074215 4.10705 -1
75 341.2105434717684 6.740783 -1
76 349.05721940661306 1.5244417 -1
77 350.06191852066985 1.6962667 -1
78 353.1994528585789 5.3177333 -1
79 353.21419685131093 6.114 1 79.0 Suspect related to Massbank:AU239460 Canrenone|(9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione (predicted molecular formula SIRIUS: C13H26N10O2 / BUDDY: C23H30O3) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H) [M-H]-
80 355.1894070710528 7.4047 -1
81 355.18940962340486 6.740783 -1
82 355.19215292195514 4.37245 -1
83 357.0962423252599 4.1315336 -1 83.0 4-O-Methylhypoprotocetraric acid
84 359.11226337643006 4.2120833 -1
85 365.0535628782121 1.8691666 -1
86 367.1236119428631 0.55125 -1
87 369.0963587676876 7.27225 -1
88 369.2994739662045 7.7094336 4 88.0 Suspect related to Massbank:LU027554 Dodecanedioic acid (predicted molecular formula SIRIUS: C22H42O4 / BUDDY: C22H42O4) with delta m/z 140.157 (putative explanation: unspecified; atomic difference: unspecified) [M-H]-
89 371.0963266952238 1.2079667 -1 89.0 (2S,3S,4S,5R,6R)-6-(3-benzoyloxy-2-hydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
90 381.1394311957581 0.6019667 -1
91 381.23073012888887 5.9803333 -1
92 383.3144005418365 8.0401 -1
93 383.35120616770536 8.75745 -1
94 387.0724288487799 3.050478 -1
95 393.1376747694481 0.6804583 -1
96 393.1382747806461 1.21085 -1
97 395.15436936121614 1.9105 -1
98 397.2253429640281 5.4010334 -1
99 397.3315178886986 8.366834 4
100 411.00536726117696 2.97345 -1
101 411.0912067137846 4.53865 -1
102 415.1227238715211 1.3538334 -1
103 415.1233240568074 1.9105 -1
104 416.1282023500471 1.5372499 -1
105 417.1023413481216 0.7339333 -1
106 417.2082109049696 5.643833 -1
107 425.2564559064646 6.114 -1
108 429.139249237343 2.0629916 -1
109 431.0966050009576 2.9580834 -1 109.0 Afzelin
110 431.1182526149202 1.4330667 -1
111 435.0563014912087 0.649125 -1
112 445.1112584410951 3.0339057 -1
113 447.0930794529792 2.7897222 -1 113.0 Massbank:PR305797 Luteolin-8-C-glucoside
114 447.111858130584 0.47321114 -1
115 447.2144396899748 4.4576726 -1
116 448.0945517401632 2.5624833 3
117 449.2286281551994 4.4607387 -1
118 459.11369227491696 1.9607 -1
119 461.106715557381 2.8504748 -1
120 461.202022960577 2.9321833 -1
121 467.1701214344736 6.34055 -1
122 467.1703467250937 5.855533 -1
123 469.0799918885059 3.7185166 -1
124 470.1809004877433 0.9065 7
125 471.1499562295652 2.6675 -1
126 475.1097352742914 1.9610833 -1
127 477.1968828935623 2.2648082 -1
128 483.0691720189188 2.7641335 3 128.0 Suspect related to Massbank:PR305524 Luteolin-6-C-glucoside (predicted molecular formula SIRIUS: C27H16O9 / BUDDY: C27H16O9) with delta m/z 35.979 (putative explanation: unspecified; atomic difference: unspecified) [M-H]-
129 489.191125677476 6.5845413 -1
130 491.1387879042421 1.4737667 -1
131 497.16553600157215 3.922575 -1
132 501.0703711580176 3.0145166 -1
133 501.21693366290384 6.299033 -1
134 505.3349619789782 8.578083 -1
135 510.0879318658422 2.7851 -1
136 513.1604714471384 0.8157667 7
137 513.3093622067304 6.1651 -1
138 519.1510150054904 3.2383 -1
139 519.2445362753494 2.5488334 -1
140 523.1237864288777 3.6201222 -1
141 541.3033960675077 5.410392 -1
142 543.1703688745325 0.86575 -1
143 545.1458510795607 6.4328666 -1
144 547.2035294686831 3.2383 -1
145 551.1405423408823 2.8407 -1
146 551.1408147950311 2.4693167 2
147 567.1344007535295 2.5491748 2
148 567.1364833142225 2.1737833 -1
149 577.1339578755153 2.1531 -1 149.0 Massbank:PR306013 Procyanidin B1|cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(+)-catechin
150 579.1337317260175 2.78445 -1
151 581.1510638319901 2.4086723 2
152 587.1819236329688 5.855533 -1
153 591.2600236389483 7.9729166 -1
154 593.151487755976 2.5219166 -1 154.0 Massbank:PR307077 NP-000002(10)
155 597.1448224798349 2.2694333 -1
156 605.1653401306841 4.9195666 -1
157 605.1908495978051 0.37029165 -1
158 607.1672832879774 2.8259332 -1
159 611.2326897970772 5.0920334 6
160 612.0644680766542 3.6597667 -1
161 621.1967812763352 4.7277665 -1
162 625.2485331860706 5.1502585 -1
163 631.1089027084624 3.769 -1 163.0 Massbank:PR040056 3,3',4',5-tetrahydroxy-7-methoxyflavone|Rhamnetin|Ramn|2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-chromen-4-one
164 639.2625541596742 5.7213 6
165 651.1346184667811 4.013875 -1
166 699.3802411413213 5.897267 -1
167 735.3832290542227 5.7629166 6
168 787.2319002249344 1.3424833 8
169 831.2575788041381 1.4330667 8
170 847.1838510200589 2.8120584 -1
171 863.1831574945114 2.627539 -1
172 865.1958954286463 0.98681664 -1
173 879.1798518130248 2.3949335 -1
174 1151.2454982482514 2.1773 -1
nf_output/networking/filtered_pairs.tsv 0000644 0000000 0000000 00000001641 14743203077 017531 0 ustar root root CLUSTERID1 CLUSTERID2 ComponentIndex Cosine DeltaMZ
41 60 1 0.7874 -28.031
42 60 1 0.7286 -27.028
59 60 1 0.7363 0.000
60 72 1 0.8076 -14.016
60 73 1 0.8042 -14.016
60 79 1 0.7919 -28.032
41 79 1 0.8954 -56.064
42 79 1 0.8232 -55.060
59 79 1 0.8117 -28.032
64 79 1 0.7354 -26.090
72 79 1 0.8855 -14.017
73 79 1 0.8954 -14.016
41 73 1 0.8598 -42.047
42 73 1 0.804 -41.044
59 73 1 0.796 -14.016
72 73 1 0.865 -0.000
41 64 1 0.7454 -29.974
42 64 1 0.7306 -28.971
64 72 1 0.7222 -12.073
41 42 1 0.8706 -1.003
41 59 1 0.811 -28.031
41 72 1 0.8843 -42.047
42 72 1 0.8107 -41.044
59 72 1 0.8302 -14.016
42 43 1 0.7806 -0.900
42 59 1 0.7458 -27.028
146 147 2 0.7037 -15.994
146 151 2 0.7285 -30.010
116 128 3 0.7714 -34.975
88 99 4 0.7369 -28.032
29 40 5 0.7149 -11.195
40 44 5 0.7534 -3.827
29 44 5 0.747 -15.022
159 164 6 0.9439 -28.030
164 167 6 0.8786 -96.121
124 136 7 0.7755 -42.980
168 169 8 0.9329 -44.026
53 67 9 0.7086 -15.995
nf_output/networking/clustersummary_with_groups.tsv 0000644 0000000 0000000 00000012407 14743203070 022261 0 ustar root root cluster index parent mass RTMean
1 116.9247189336768 7.2616835
2 116.92483788159824 7.6767917
3 133.01226611003148 0.4676
4 137.01997554386833 0.7179667
5 137.0226150999764 1.1697
6 137.02295345479357 0.6019667
7 138.02603727070166 1.1197166
8 153.01740362888083 1.2517667
9 165.9745391274642 3.8792
10 167.03323159579148 1.2517667
11 191.0173844137244 0.40205
12 191.051737752739 0.32918334
13 191.0544407167349 0.3723083
14 203.01807480610933 0.37145
15 215.02991280722404 0.438425
16 223.04417344574216 0.37145
17 248.07675936585645 3.9019585
18 251.20042006277083 7.139567
19 252.20393639037016 7.139567
20 265.14637446142893 4.8272667
21 267.0700750281825 0.35031667
22 267.2308858924204 7.9230833
23 271.0595069397226 4.1198335
24 277.2157370446176 7.3132668
25 279.23160237092185 7.75045
26 281.24679336129145 8.23565
27 282.250149757995 8.23565
28 283.05873048356733 4.9866614
29 284.03138136006504 5.0920334
30 285.07539561400284 4.9195666
31 287.05365968990685 3.8265417
32 287.0904666578898 4.5208836
33 289.07000719878835 2.2694333
34 289.1321700135365 5.030489
35 293.1779641637657 5.452067
36 293.2100281065189 5.8307085
37 293.2106977276445 6.3820834
38 295.04405705306806 2.0026
39 295.22601209844794 6.64885
40 295.2265017053643 6.1651
41 297.1505061323362 4.7387667
42 298.1539192812521 4.587283
43 299.0534738501587 4.5762887
44 299.0537510990605 5.104711
45 301.07110702049147 4.3335166
46 301.21571535421856 7.486483
47 301.21600921381184 7.139567
48 303.0050589726063 5.5867167
49 305.06458500658005 2.1359334
50 307.1897646640738 4.654
51 311.1661663604804 4.607017
52 313.069638629989 5.1457887
53 313.07037603642794 6.0308666
54 313.10813080966625 3.2867417
55 313.23749319425366 4.612983
56 315.0495263959376 3.769
57 315.0692756310393 0.40205
58 321.1225442936868 3.81025
59 325.1819582645764 4.363567
60 325.1820273645307 5.088217
61 327.07115378922134 0.484375
62 327.0732404346716 1.21085
63 327.08584039636605 7.27225
64 327.12472921225924 3.4450333
65 327.21619450720254 3.9442832
66 327.25265876606966 6.8740335
67 329.0654003443234 4.7116666
68 329.0658178536145 4.3459167
69 329.2316425035342 4.4287
70 331.2465556666337 4.1198335
71 335.13731485256613 4.3720503
72 339.197603064984 5.4552555
73 339.1978280318046 4.8110666
74 341.17650361074215 4.10705
75 341.2105434717684 6.740783
76 349.05721940661306 1.5244417
77 350.06191852066985 1.6962667
78 353.1994528585789 5.3177333
79 353.21419685131093 6.114
80 355.1894070710528 7.4047
81 355.18940962340486 6.740783
82 355.19215292195514 4.37245
83 357.0962423252599 4.1315336
84 359.11226337643006 4.2120833
85 365.0535628782121 1.8691666
86 367.1236119428631 0.55125
87 369.0963587676876 7.27225
88 369.2994739662045 7.7094336
89 371.0963266952238 1.2079667
90 381.1394311957581 0.6019667
91 381.23073012888887 5.9803333
92 383.3144005418365 8.0401
93 383.35120616770536 8.75745
94 387.0724288487799 3.050478
95 393.1376747694481 0.6804583
96 393.1382747806461 1.21085
97 395.15436936121614 1.9105
98 397.2253429640281 5.4010334
99 397.3315178886986 8.366834
100 411.00536726117696 2.97345
101 411.0912067137846 4.53865
102 415.1227238715211 1.3538334
103 415.1233240568074 1.9105
104 416.1282023500471 1.5372499
105 417.1023413481216 0.7339333
106 417.2082109049696 5.643833
107 425.2564559064646 6.114
108 429.139249237343 2.0629916
109 431.0966050009576 2.9580834
110 431.1182526149202 1.4330667
111 435.0563014912087 0.649125
112 445.1112584410951 3.0339057
113 447.0930794529792 2.7897222
114 447.111858130584 0.47321114
115 447.2144396899748 4.4576726
116 448.0945517401632 2.5624833
117 449.2286281551994 4.4607387
118 459.11369227491696 1.9607
119 461.106715557381 2.8504748
120 461.202022960577 2.9321833
121 467.1701214344736 6.34055
122 467.1703467250937 5.855533
123 469.0799918885059 3.7185166
124 470.1809004877433 0.9065
125 471.1499562295652 2.6675
126 475.1097352742914 1.9610833
127 477.1968828935623 2.2648082
128 483.0691720189188 2.7641335
129 489.191125677476 6.5845413
130 491.1387879042421 1.4737667
131 497.16553600157215 3.922575
132 501.0703711580176 3.0145166
133 501.21693366290384 6.299033
134 505.3349619789782 8.578083
135 510.0879318658422 2.7851
136 513.1604714471384 0.8157667
137 513.3093622067304 6.1651
138 519.1510150054904 3.2383
139 519.2445362753494 2.5488334
140 523.1237864288777 3.6201222
141 541.3033960675077 5.410392
142 543.1703688745325 0.86575
143 545.1458510795607 6.4328666
144 547.2035294686831 3.2383
145 551.1405423408823 2.8407
146 551.1408147950311 2.4693167
147 567.1344007535295 2.5491748
148 567.1364833142225 2.1737833
149 577.1339578755153 2.1531
150 579.1337317260175 2.78445
151 581.1510638319901 2.4086723
152 587.1819236329688 5.855533
153 591.2600236389483 7.9729166
154 593.151487755976 2.5219166
155 597.1448224798349 2.2694333
156 605.1653401306841 4.9195666
157 605.1908495978051 0.37029165
158 607.1672832879774 2.8259332
159 611.2326897970772 5.0920334
160 612.0644680766542 3.6597667
161 621.1967812763352 4.7277665
162 625.2485331860706 5.1502585
163 631.1089027084624 3.769
164 639.2625541596742 5.7213
165 651.1346184667811 4.013875
166 699.3802411413213 5.897267
167 735.3832290542227 5.7629166
168 787.2319002249344 1.3424833
169 831.2575788041381 1.4330667
170 847.1838510200589 2.8120584
171 863.1831574945114 2.627539
172 865.1958954286463 0.98681664
173 879.1798518130248 2.3949335
174 1151.2454982482514 2.1773
nf_output/networking/network.graphml 0000644 0000000 0000000 00000057603 14743203471 017053 0 ustar root root
611.2327
5.09
5.09
0
6
284.0314
5.09
5.09
0
5
299.0535
4.58
4.58
0
1
isokaempferide
COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O
InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3
353.2142
6.11
6.11
0
1
Suspect related to Massbank:AU239460 Canrenone|(9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione (predicted molecular formula SIRIUS: C13H26N10O2 / BUDDY: C23H30O3) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H) [M-H]-
nan
1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16?,17-,18-,20?,21?,22?/m0/s1 + 14.016 Da
567.1344
2.55
2.55
0
2
369.2995
7.71
7.71
0
4
Suspect related to Massbank:LU027554 Dodecanedioic acid (predicted molecular formula SIRIUS: C22H42O4 / BUDDY: C22H42O4) with delta m/z 140.157 (putative explanation: unspecified; atomic difference: unspecified) [M-H]-
nan
1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) + 140.157 Da
339.1976
5.46
5.46
0
1
Suspect related to Spectral Match to Decylbenzenesulfonic acid from NIST14 (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z 42.047 (putative explanation: Ala->Leu/Ile substitution|Gly->Val substitution|Propyl|tri-Methylation|unspecified; atomic difference: 3C,6H|3C,6H|3C,6H|3C,6H|3C,H6) [M-H]-
nan
nan
325.182
4.36
4.36
0
1
Suspect related to 15-Ketoiloprost (predicted molecular formula SIRIUS: unknown / BUDDY: C18H32O4S) 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-H2O]-
nan
nan
448.0946
2.56
2.56
0
3
787.2319
1.34
1.34
0
8
470.1809
0.91
0.91
0
7
513.1605
0.82
0.82
0
7
581.1511
2.41
2.41
0
2
735.3832
5.76
5.76
0
6
295.2265
6.17
6.17
0
5
325.182
5.09
5.09
0
1
Suspect related to MassbankEU:ETS00014 C11-LAS (STANDARD MIX)|C11-linear alkylbenzyl sulfonate|4-(undecan-5-yl)benzenesulfonic acid (predicted molecular formula SIRIUS: C14H26N6OS / BUDDY: C21H26O3) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H) [M-H]-
nan
1S/C17H28O3S/c1-3-5-7-8-10-15(9-6-4-2)16-11-13-17(14-12-16)21(18,19)20/h11-15H,3-10H2,1-2H3,(H,18,19,20) + 14.016 Da
327.1247
3.45
3.45
0
1
MassbankEU:ETS00021 SPA-10C (SAMPLE)|C10-sulfophenyl carboxylic acid|6-(4-sulfophenyl)decanoic acid
OS(=O)(=O)c1ccc(cc1)C(CCCC)CCCCC(=O)O
1S/C16H24O5S/c1-2-3-6-13(7-4-5-8-16(17)18)14-9-11-15(12-10-14)22(19,20)21/h9-13H,2-8H2,1H3,(H,17,18)(H,19,20,21)
639.2626
5.72
5.72
0
6
483.0692
2.76
2.76
0
3
Suspect related to Massbank:PR305524 Luteolin-6-C-glucoside (predicted molecular formula SIRIUS: C27H16O9 / BUDDY: C27H16O9) with delta m/z 35.979 (putative explanation: unspecified; atomic difference: unspecified) [M-H]-
nan
1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2 + 35.979 Da
313.0704
6.03
6.03
0
9
Massbank:FIO00271 Velutin
COc(c3)cc(O1)c(c(O)3)C(=O)C=C1c(c2)cc(OC)c(O)c2
1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3
329.0654
4.71
4.71
0
9
(2Z)-4,6-dihydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
COc1cc(/C=C2\\Oc3cc(O)cc(O)c3C2=O)cc(OC)c1O
InChI=1S/C17H14O7/c1-22-12-3-8(4-13(23-2)16(12)20)5-14-17(21)15-10(19)6-9(18)7-11(15)24-14/h3-7,18-20H,1-2H3/b14-5-
299.0538
5.1
5.1
0
5
Massbank:PR306455 Kaempferol-4'-methyl ether
COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
397.3315
8.37
8.37
0
4
297.1505
4.74
4.74
0
1
Spectral Match to Decylbenzenesulfonic acid from NIST14
CCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O
InChI=1S/C16H26O3S/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(15)20(17,18)19/h10-11,13-14H,2-9,12H2,1H3,(H,17,18,19)
831.2576
1.43
1.43
0
8
298.1539
4.59
4.59
0
1
Suspect related to Massbank:AU239460 Canrenone|(9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione (predicted molecular formula SIRIUS: C17H21N3O2 / BUDDY: C17H21N3O2) with delta m/z -41.043 (putative explanation: unspecified; atomic difference: unspecified) [M-H]-
nan
1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16?,17-,18-,20?,21?,22?/m0/s1 - 41.043 Da
339.1978
4.81
4.81
0
1
Suspect related to Spectral Match to Decylbenzenesulfonic acid from NIST14 (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z 42.047 (putative explanation: Ala->Leu/Ile substitution|Gly->Val substitution|Propyl|tri-Methylation|unspecified; atomic difference: 3C,6H|3C,6H|3C,6H|3C,6H|3C,H6) [M-H]-
nan
nan
551.1408
2.47
2.47
0
2
-28.03
-28
0.9439
0
159
164
6
Cosine
0.9439
-11.195
-11
0.7149
0
29
40
5
Cosine
0.7149
-15.022
-15
0.747
0
29
44
5
Cosine
0.747
-0.9
0
0.7806
0
43
42
1
Cosine
0.7806
-28.032
-28
0.7919
0
79
60
1
Cosine
0.7919
-56.064
-56
0.8954
0
79
41
1
Cosine
0.8954
-55.06
-55
0.8232
0
79
42
1
Cosine
0.8232
-28.032
-28
0.8117
0
79
59
1
Cosine
0.8117
-26.09
-26
0.7354
0
79
64
1
Cosine
0.7354
-14.017
-14
0.8855
0
79
72
1
Cosine
0.8855
-14.016
-14
0.8954
0
79
73
1
Cosine
0.8954
-15.994
-15
0.7037
0
147
146
2
Cosine
0.7037
-28.032
-28
0.7369
0
88
99
4
Cosine
0.7369
-14.016
-14
0.8076
0
72
60
1
Cosine
0.8076
-0.0
0
0.865
0
72
73
1
Cosine
0.865
-12.073
-12
0.7222
0
72
64
1
Cosine
0.7222
-42.047
-42
0.8843
0
72
41
1
Cosine
0.8843
-41.044
-41
0.8107
0
72
42
1
Cosine
0.8107
-14.016
-14
0.8302
0
72
59
1
Cosine
0.8302
0.0
0
0.7363
0
59
60
1
Cosine
0.7363
-14.016
-14
0.796
0
59
73
1
Cosine
0.796
-28.031
-28
0.811
0
59
41
1
Cosine
0.811
-27.028
-27
0.7458
0
59
42
1
Cosine
0.7458
-34.975
-34
0.7714
0
116
128
3
Cosine
0.7714
-44.026
-44
0.9329
0
168
169
8
Cosine
0.9329
-42.98
-42
0.7755
0
124
136
7
Cosine
0.7755
-30.01
-30
0.7285
0
151
146
2
Cosine
0.7285
-96.121
-96
0.8786
0
167
164
6
Cosine
0.8786
-3.827
-3
0.7534
0
40
44
5
Cosine
0.7534
-28.031
-28
0.7874
0
60
41
1
Cosine
0.7874
-27.028
-27
0.7286
0
60
42
1
Cosine
0.7286
-14.016
-14
0.8042
0
60
73
1
Cosine
0.8042
-29.974
-29
0.7454
0
64
41
1
Cosine
0.7454
-28.971
-28
0.7306
0
64
42
1
Cosine
0.7306
-15.995
-15
0.7086
0
53
67
9
Cosine
0.7086
-42.047
-42
0.8598
0
41
73
1
Cosine
0.8598
-1.003
-1
0.8706
0
41
42
1
Cosine
0.8706
-41.044
-41
0.804
0
42
73
1
Cosine
0.804