flow_filelinking.yaml0000644000000000000000000001176514770630344014004 0ustar rootroot- parameter: inputspectra target: inputspectra/mgf_files - parameter: inputlibraries target: inputlibraries/MMV_POSITIVE.mgf - parameter: inputlibraries target: inputlibraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf - parameter: inputlibraries target: inputlibraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf - parameter: inputlibraries target: inputlibraries/BMDMS-NP.mgf - parameter: inputlibraries target: inputlibraries/MSNLIB-POSITIVE.mgf - parameter: inputlibraries target: inputlibraries/LEAFBOT.mgf - parameter: inputlibraries target: inputlibraries/BIRMINGHAM-UHPLC-MS-NEG.mgf - parameter: inputlibraries target: inputlibraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf - parameter: inputlibraries target: inputlibraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf - parameter: inputlibraries target: inputlibraries/RESPECT.mgf - parameter: inputlibraries target: inputlibraries/MIADB.mgf - parameter: inputlibraries target: inputlibraries/NEO-MSMS.mgf - parameter: inputlibraries target: inputlibraries/HCE-CELL-LYSATE-LIPIDS.mgf - parameter: inputlibraries target: inputlibraries/CASMI.mgf - parameter: inputlibraries target: inputlibraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf - parameter: inputlibraries target: inputlibraries/MSNLIB-NEGATIVE.mgf - parameter: inputlibraries target: inputlibraries/PSU-MSMLS.mgf - parameter: inputlibraries target: inputlibraries/IQAMDB.mgf - parameter: inputlibraries target: inputlibraries/GNPS-SELLECKCHEM-FDA-PART1.mgf - parameter: inputlibraries target: inputlibraries/XANTHONES-DB.mgf - parameter: inputlibraries target: inputlibraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf - parameter: inputlibraries target: inputlibraries/HMDB.mgf - parameter: inputlibraries target: inputlibraries/BIRMINGHAM-UHPLC-MS-POS.mgf - parameter: inputlibraries target: inputlibraries/MMV_NEGATIVE.mgf - parameter: inputlibraries target: inputlibraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf - parameter: inputlibraries target: inputlibraries/DRUGS-OF-ABUSE-LIBRARY.mgf - parameter: inputlibraries target: inputlibraries/MASSBANK.mgf - parameter: inputlibraries target: inputlibraries/BILELIB19.mgf - parameter: inputlibraries target: inputlibraries/AASDB.mgf - parameter: inputlibraries target: inputlibraries/GNPS-IOBA-NHC.mgf - parameter: inputlibraries target: inputlibraries/GNPS-MSMLS.mgf - parameter: inputlibraries target: inputlibraries/MCE-DRUG.mgf - parameter: inputlibraries target: inputlibraries/GNPS-EMBL-MCF.mgf - parameter: inputlibraries target: inputlibraries/GNPS-NIH-CLINICALCOLLECTION2.mgf - parameter: inputlibraries target: inputlibraries/GNPS-LIBRARY.mgf - parameter: inputlibraries target: inputlibraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf - parameter: inputlibraries target: inputlibraries/CMMC-FOOD-BIOMARKERS.mgf - parameter: inputlibraries target: inputlibraries/MONA.mgf - parameter: inputlibraries target: inputlibraries/GNPS-NUTRI-METAB-FEM-POS.mgf - parameter: inputlibraries target: inputlibraries/ECRFS_DB.mgf - parameter: inputlibraries target: inputlibraries/WINE-DB-ORBITRAP.mgf - parameter: inputlibraries target: inputlibraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf - parameter: inputlibraries target: inputlibraries/PNNL-LIPIDS-POSITIVE.mgf - parameter: inputlibraries target: inputlibraries/GNPS-NIH-CLINICALCOLLECTION1.mgf - parameter: inputlibraries target: inputlibraries/UM-NPDC.mgf - parameter: inputlibraries target: inputlibraries/LDB_POSITIVE.mgf - parameter: inputlibraries target: inputlibraries/MASSBANKEU.mgf - parameter: inputlibraries target: inputlibraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf - parameter: inputlibraries target: inputlibraries/GNPS-SELLECKCHEM-FDA-PART2.mgf - parameter: inputlibraries target: inputlibraries/GNPS-COLLECTIONS-MISC.mgf - parameter: inputlibraries target: inputlibraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf - parameter: inputlibraries target: inputlibraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf - parameter: inputlibraries target: inputlibraries/GNPS-NIST14-MATCHES.mgf - parameter: inputlibraries target: inputlibraries/PNNL-LIPIDS-NEGATIVE.mgf - parameter: inputlibraries target: inputlibraries/GNPS-FAULKNERLEGACY.mgf - parameter: inputlibraries target: inputlibraries/PHENOLICSDB.mgf - parameter: inputlibraries target: inputlibraries/WINE-DB-QTOF.mgf - parameter: inputlibraries target: inputlibraries/GNPS-PRESTWICKPHYTOCHEM.mgf - parameter: inputlibraries target: inputlibraries/BERKELEY-LAB.mgf - parameter: inputlibraries target: inputlibraries/SUMNER.mgf - parameter: inputlibraries target: inputlibraries/ELIXDB-LICHEN-DATABASE.mgf - parameter: inputlibraries target: inputlibraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf - parameter: inputlibraries target: inputlibraries/LDB_NEGATIVE.mgf - parameter: inputlibraries target: inputlibraries/GNPS-NUTRI-METAB-FEM-NEG.mgf - parameter: inputlibraries target: inputlibraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf - parameter: inputlibraries target: inputlibraries/GNPS-SCIEX-LIBRARY.mgf inputlibraries/0000755000000000000000000000000014770630344012620 5ustar rootrootinputlibraries/SUMNER.mgf0000777000000000000000000000000014770630344027444 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgfustar rootrootinputlibraries/DRUGS-OF-ABUSE-LIBRARY.mgf0000777000000000000000000000000014770630344033674 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgfustar rootrootinputlibraries/HMDB.mgf0000777000000000000000000000000014770630344026646 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgfustar rootrootinputlibraries/GNPS-SELLECKCHEM-FDA-PART2.mgf0000777000000000000000000000000014770630344034626 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgfustar rootrootinputlibraries/AASDB.mgf0000777000000000000000000000000014770630344027046 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/AASDB.mgfustar rootrootinputlibraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf0000777000000000000000000000000014770630344036674 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgfustar rootrootinputlibraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf0000777000000000000000000000000014770630344036622 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgfustar rootrootinputlibraries/MASSBANKEU.mgf0000777000000000000000000000000014770630344030504 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgfustar rootrootinputlibraries/PHENOLICSDB.mgf0000777000000000000000000000000014770630344030706 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgfustar rootrootinputlibraries/WINE-DB-ORBITRAP.mgf0000777000000000000000000000000014770630344032134 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/WINE-DB-ORBITRAP.mgfustar rootrootinputlibraries/MMV_NEGATIVE.mgf0000777000000000000000000000000014770630344031264 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgfustar rootrootinputlibraries/GNPS-SCIEX-LIBRARY.mgf0000777000000000000000000000000014770630344032666 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgfustar rootrootinputlibraries/XANTHONES-DB.mgf0000777000000000000000000000000014770630344031106 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgfustar rootrootinputlibraries/BIRMINGHAM-UHPLC-MS-POS.mgf0000777000000000000000000000000014770630344034126 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgfustar rootrootinputlibraries/CASMI.mgf0000777000000000000000000000000014770630344027112 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgfustar rootrootinputlibraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf0000777000000000000000000000000014770630344035052 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgfustar rootrootinputlibraries/GNPS-FAULKNERLEGACY.mgf0000777000000000000000000000000014770630344033124 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgfustar rootrootinputlibraries/MIADB.mgf0000777000000000000000000000000014770630344027052 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgfustar rootrootinputlibraries/BIRMINGHAM-UHPLC-MS-NEG.mgf0000777000000000000000000000000014770630344034046 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgfustar rootrootinputlibraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf0000777000000000000000000000000014770630344040010 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgfustar rootrootinputlibraries/GNPS-NIST14-MATCHES.mgf0000777000000000000000000000000014770630344032744 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgfustar rootrootinputlibraries/GNPS-COLLECTIONS-MISC.mgf0000777000000000000000000000000014770630344033552 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgfustar rootrootinputlibraries/ECRFS_DB.mgf0000777000000000000000000000000014770630344030040 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECRFS_DB.mgfustar rootrootinputlibraries/GNPS-NIH-CLINICALCOLLECTION2.mgf0000777000000000000000000000000014770630344035414 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgfustar rootrootinputlibraries/HCE-CELL-LYSATE-LIPIDS.mgf0000777000000000000000000000000014770630344033614 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgfustar rootrootinputlibraries/MMV_POSITIVE.mgf0000777000000000000000000000000014770630344031364 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgfustar rootrootinputlibraries/UM-NPDC.mgf0000777000000000000000000000000014770630344027530 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgfustar rootrootinputlibraries/LDB_NEGATIVE.mgf0000777000000000000000000000000014770630344031170 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgfustar rootrootinputlibraries/MASSBANK.mgf0000777000000000000000000000000014770630344030020 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgfustar rootrootinputlibraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf0000777000000000000000000000000014770630344036410 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgfustar rootrootinputlibraries/GNPS-PRESTWICKPHYTOCHEM.mgf0000777000000000000000000000000014770630344034424 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgfustar rootrootinputlibraries/PNNL-LIPIDS-NEGATIVE.mgf0000777000000000000000000000000014770630344033304 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgfustar rootrootinputlibraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf0000777000000000000000000000000014770630344034542 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-N-ACYL-LIPIDS-MASSQL.mgfustar rootroot././@LongLink0000644000000000000000000000015200000000000011600 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgfinputlibraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf0000777000000000000000000000000014770630344042573 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar rootrootinputlibraries/BERKELEY-LAB.mgf0000777000000000000000000000000014770630344031016 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgfustar rootrootinputlibraries/GNPS-IOBA-NHC.mgf0000777000000000000000000000000014770630344031174 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgfustar rootrootinputlibraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf0000777000000000000000000000000014770630344040054 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgfustar rootrootinputlibraries/IQAMDB.mgf0000777000000000000000000000000014770630344027314 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgfustar rootrootinputlibraries/WINE-DB-QTOF.mgf0000777000000000000000000000000014770630344031012 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/WINE-DB-QTOF.mgfustar rootrootinputlibraries/GNPS-NUTRI-METAB-FEM-NEG.mgf0000777000000000000000000000000014770630344034242 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgfustar rootrootinputlibraries/GNPS-EMBL-MCF.mgf0000777000000000000000000000000014770630344031200 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgfustar rootrootinputlibraries/ELIXDB-LICHEN-DATABASE.mgf0000777000000000000000000000000014770630344033544 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgfustar rootrootinputlibraries/MCE-DRUG.mgf0000777000000000000000000000000014770630344027730 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MCE-DRUG.mgfustar rootrootinputlibraries/GNPS-NIH-CLINICALCOLLECTION1.mgf0000777000000000000000000000000014770630344035412 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgfustar rootrootinputlibraries/MSNLIB-POSITIVE.mgf0000777000000000000000000000000014770630344032072 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-POSITIVE.mgfustar rootrootinputlibraries/GNPS-MSMLS.mgf0000777000000000000000000000000014770630344030522 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgfustar rootrootinputlibraries/PNNL-LIPIDS-POSITIVE.mgf0000777000000000000000000000000014770630344033404 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgfustar rootrootinputlibraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf0000777000000000000000000000000014770630344035362 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgfustar rootrootinputlibraries/LEAFBOT.mgf0000777000000000000000000000000014770630344027552 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgfustar rootrootinputlibraries/BILELIB19.mgf0000777000000000000000000000000014770630344030052 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgfustar rootroot././@LongLink0000644000000000000000000000015200000000000011600 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgfinputlibraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf0000777000000000000000000000000014770630344042673 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar rootrootinputlibraries/BMDMS-NP.mgf0000777000000000000000000000000014770630344027754 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgfustar rootrootinputlibraries/LDB_POSITIVE.mgf0000777000000000000000000000000014770630344031270 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgfustar rootrootinputlibraries/CMMC-FOOD-BIOMARKERS.mgf0000777000000000000000000000000014770630344033222 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-FOOD-BIOMARKERS.mgfustar rootrootinputlibraries/MONA.mgf0000777000000000000000000000000014770630344026706 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgfustar rootrootinputlibraries/GNPS-NUTRI-METAB-FEM-POS.mgf0000777000000000000000000000000014770630344034322 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgfustar rootrootinputlibraries/MSNLIB-NEGATIVE.mgf0000777000000000000000000000000014770630344031772 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.mgfustar rootrootinputlibraries/NEO-MSMS.mgf0000777000000000000000000000000014770630344030016 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgfustar rootrootinputlibraries/PSU-MSMLS.mgf0000777000000000000000000000000014770630344030322 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgfustar rootrootinputlibraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf0000777000000000000000000000000014770630344035446 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgfustar rootrootinputlibraries/GNPS-SELLECKCHEM-FDA-PART1.mgf0000777000000000000000000000000014770630344034624 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgfustar rootrootinputlibraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf0000777000000000000000000000000014770630344037754 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgfustar rootroot././@LongLink0000644000000000000000000000015000000000000011576 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgfinputlibraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf0000777000000000000000000000000014770630344042004 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar rootrootinputlibraries/GNPS-LIBRARY.mgf0000777000000000000000000000000014770630344031144 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgfustar rootrootinputlibraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf0000777000000000000000000000000014770630344035470 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgfustar rootrootinputlibraries/RESPECT.mgf0000777000000000000000000000000014770630344027634 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgfustar rootrootinputspectra/0000755000000000000000000000000014770630344012305 5ustar rootrootinputspectra/mgf_files0000777000000000000000000000000014770630344036501 2/data/nf_data/useruploads/rashephe/Molecular Networking/250323/iPRM_molecular_networking/mgf_filesustar rootrootjob_dag.html0000644000000000000000000000364614770631262012050 0ustar rootroot 
flowchart TB
    subgraph " "
    v0["Channel.fromPath"]
    v1["Channel.fromPath"]
    v6["pm_tolerance"]
    v7["fragment_tolerance"]
    v8["topk"]
    v9["library_min_cosine"]
    v10["library_min_matched_peaks"]
    v11["analog_search"]
    v14["topk"]
    v17["topk"]
    v19["topk"]
    v20["filtertostructures"]
    end
    subgraph Main
    v2([summaryLibrary])
    v12([searchDataGNPS])
    v15([chunkResults])
    v18([mergeResults])
    v21([librarygetGNPSAnnotations])
    v22([filtertop1Annotations])
    v3(( ))
    v4(( ))
    v13(( ))
    v16(( ))
    end
    subgraph " "
    v23[" "]
    end
    v0 --> v2
    v0 --> v4
    v1 --> v4
    v2 --> v3
    v6 --> v12
    v7 --> v12
    v8 --> v12
    v9 --> v12
    v10 --> v12
    v11 --> v12
    v4 --> v12
    v12 --> v13
    v14 --> v15
    v13 --> v15
    v15 --> v16
    v17 --> v18
    v16 --> v18
    v18 --> v21
    v19 --> v21
    v20 --> v21
    v3 --> v21
    v21 --> v22
    v22 --> v23
job_parameters.yaml0000644000000000000000000000176714770630344013460 0ustar rootrootOMETAFLOW_SERVER: http://ometaflow-launchserver:4000 OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library OMETAMASST_SERVER: http://ometamasst-web:5000/masst OMETATASK: 6e2e3794132248aeb2dc6458ba67ea69 OMETAUSER: rashephe analog_search: '1' blink_ionization: positive blink_minpredict: '0.0075' create_time: 2025-03-25 15:35:30 PDT-0700 description: 250325_iPRM_MGF_File_Search_2 filtertostructures: '0' fragment_tolerance: '0.1' inputlibraries: /data/nf_data/server/nf_tasks/6e2e3794132248aeb2dc6458ba67ea69/inputlibraries inputspectra: /data/nf_data/server/nf_tasks/6e2e3794132248aeb2dc6458ba67ea69/inputspectra library_min_matched_peaks: '5' library_min_similarity: '0.6' peak_transformation: sqrt pm_tolerance: '0.1' publishdir: /data/nf_data/server/nf_tasks/6e2e3794132248aeb2dc6458ba67ea69 search_algorithm: cos searchtool: gnps task: 6e2e3794132248aeb2dc6458ba67ea69 topk: '20' unmatched_penalty_factor: '0.6' workflow_version: SERVER:2025.02.12;WORKFLOW:2025.02.03 workflowname: librarysearch_workflow job_report.html0000644000000000000000002044516414770631261012636 0ustar rootroot [mighty_saha] Nextflow Workflow Report

Nextflow workflow report

[mighty_saha]

Workflow execution completed successfully!
Run times
25-Mar-2025 22:35:34 - 25-Mar-2025 22:43:10 (duration: 7m 36s)
  862 succeeded  
  0 cached  
  0 ignored  
  0 failed  
Nextflow command
nextflow run /app/workflows_user/librarysearch_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/6e2e3794132248aeb2dc6458ba67ea69/job_parameters.yaml -w /data/nf_data/server/nf_work/6e2e3794132248aeb2dc6458ba67ea69 -with-report /data/nf_data/server/nf_tasks/6e2e3794132248aeb2dc6458ba67ea69/job_report.html -with-timeline /data/nf_data/server/nf_tasks/6e2e3794132248aeb2dc6458ba67ea69/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/6e2e3794132248aeb2dc6458ba67ea69/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/6e2e3794132248aeb2dc6458ba67ea69' -c /app/launchserver/nextflow_slurm.config
CPU-Hours
3.3
Launch directory
/data/nf_data/server/nf_tasks/6e2e3794132248aeb2dc6458ba67ea69
Work directory
/data/nf_data/server/nf_work/6e2e3794132248aeb2dc6458ba67ea69
Project directory
/app/workflows_user/librarysearch_workflow
Script name
nf_workflow.nf
Script ID
67493c00518ab756d9666b40938784ec
Workflow session
3e6443f7-b273-44c5-a051-b2b898157c43
Workflow profile
standard
Nextflow version
version 24.04.4, build 5917 (01-08-2024 07:05 UTC)

Resource Usage

These plots give an overview of the distribution of resource usage for each process.

CPU

Memory

Job Duration

I/O

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.html0000644000000000000000000171636514770631262013135 0ustar rootroot

Processes execution timeline

Launch time:
Elapsed time:
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nextflow_stdout.log0000644000000000000000000016320314770631262013544 0ustar rootroot N E X T F L O W ~ version 24.04.4 Launching `/app/workflows_user/librarysearch_workflow/nf_workflow.nf` [mighty_saha] DSL2 - revision: 67493c0051 WARN: java.net.ConnectException: Connection refused [- ] Main:summaryLibrary - [- ] Main:summaryLibrary - [- ] Main:searchDataGNPS - [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (3) [cf/5e1a3b] Main:summaryLibrary (13) | 0 of 51 [38/060f3e] Main:searchDataGNPS (4) | 0 of 48 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (10) [3d/765566] Main:summaryLibrary (28) | 0 of 66 [15/a85d22] Main:searchDataGNPS (23) | 0 of 134 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (17) [06/c57fea] Main:summaryLibrary (22) | 0 of 66 [c1/53eded] Main:searchDataGNPS (16) | 0 of 232 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (24) [7c/a25aa7] Main:summaryLibrary (25) | 0 of 66 [7c/c36171] Main:searchDataGNPS (28) | 0 of 331 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (30) [92/4eb4a0] Main:summaryLibrary (23) | 0 of 66 [17/b0fa11] Main:searchDataGNPS (19) | 0 of 414 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (38) [9c/5a53d1] Main:summaryLibrary (1) | 0 of 66 [75/66d02b] Main:searchDataGNPS (26) | 0 of 510 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (44) [1a/a17389] Main:summaryLibrary (32) | 0 of 66 [a4/953066] Main:searchDataGNPS (18) | 0 of 601 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (49) [82/a2e26e] Main:summaryLibrary (11) | 0 of 66 [34/c4e410] Main:searchDataGNPS (10) | 0 of 695 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (57) [c2/cfdb1f] Main:summaryLibrary (19) | 0 of 66 [81/517e16] Main:searchDataGNPS (15) | 0 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (65) [2d/9c017c] Main:summaryLibrary (33) | 0 of 66 [87/4035e1] Main:searchDataGNPS (1) | 0 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (68) [ff/718083] Main:summaryLibrary (35) | 0 of 66 [81/4b68a4] Main:searchDataGNPS (34) | 0 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (70) [ff/718083] Main:summaryLibrary (35) | 0 of 66 [05/f1c56c] Main:searchDataGNPS (35) | 0 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (74) [1f/b25c9f] Main:summaryLibrary (37) | 0 of 66 [2d/fb2371] Main:searchDataGNPS (38) | 0 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (80) [12/33c550] Main:summaryLibrary (39) | 0 of 66 [18/219857] Main:searchDataGNPS (40) | 0 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (85) [a3/786790] Main:summaryLibrary (43) | 0 of 66 [6a/e9acdc] Main:searchDataGNPS (41) | 0 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (92) [b1/a2bfd7] Main:summaryLibrary (46) | 0 of 66 [3f/70303f] Main:searchDataGNPS (42) | 0 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (100) [19/932768] Main:summaryLibrary (51) | 0 of 66 [cb/b6a481] Main:searchDataGNPS (48) | 0 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (102) [03/c48547] Main:summaryLibrary (3) | 2 of 66 [9c/456a76] Main:searchDataGNPS (49) | 1 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (106) [9f/df4345] Main:summaryLibrary (57) | 10 of 66 [77/0325a2] Main:searchDataGNPS (50) | 5 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (108) [0f/5fc3fa] Main:summaryLibrary (58) | 10 of 66 [77/0325a2] Main:searchDataGNPS (50) | 5 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (113) [0f/5fc3fa] Main:summaryLibrary (58) | 10 of 66 [8b/008313] Main:searchDataGNPS (55) | 5 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (115) [56/b955b2] Main:summaryLibrary (60) | 10 of 66 [8b/008313] Main:searchDataGNPS (55) | 5 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (117) [1a/a17389] Main:summaryLibrary (32) | 25 of 66 [f4/e6d6d5] Main:searchDataGNPS (31) | 13 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (120) [be/2f409d] Main:summaryLibrary (2) | 32 of 66 [fc/9447c1] Main:searchDataGNPS (58) | 21 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (123) [6f/fa9d47] Main:summaryLibrary (62) | 33 of 66 [6e/1e385e] Main:searchDataGNPS (60) | 22 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (127) [78/ec0d16] Main:summaryLibrary (64) | 33 of 66 [00/88a966] Main:searchDataGNPS (61) | 22 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (130) [78/ec0d16] Main:summaryLibrary (64) | 33 of 66 [bc/ce900b] Main:searchDataGNPS (67) | 22 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (138) [46/1aea43] Main:summaryLibrary (66) | 33 of 66 [2c/bf0b06] Main:searchDataGNPS (70) | 22 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (143) [46/1aea43] Main:summaryLibrary (66) | 33 of 66 [ec/94b621] Main:searchDataGNPS (77) | 22 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (148) [46/1aea43] Main:summaryLibrary (66) | 33 of 66 [fc/6f6179] Main:searchDataGNPS (81) | 22 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (155) [46/1aea43] Main:summaryLibrary (66) | 33 of 66 [3e/337158] Main:searchDataGNPS (88) | 22 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (160) [6f/fa9d47] Main:summaryLibrary (62) | 60 of 66 [10/0afe60] Main:searchDataGNPS (93) | 41 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (167) [6f/fa9d47] Main:summaryLibrary (62) | 60 of 66 [70/fe393d] Main:searchDataGNPS (101) | 41 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (175) [6f/fa9d47] Main:summaryLibrary (62) | 60 of 66 [d6/7664c7] Main:searchDataGNPS (108) | 41 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (183) [6f/fa9d47] Main:summaryLibrary (62) | 60 of 66 [cb/345c68] Main:searchDataGNPS (116) | 41 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (191) [6f/fa9d47] Main:summaryLibrary (62) | 60 of 66 [66/b60536] Main:searchDataGNPS (124) | 41 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (198) [6f/fa9d47] Main:summaryLibrary (62) | 60 of 66 [ac/8726f5] Main:searchDataGNPS (130) | 41 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (201) [6f/fa9d47] Main:summaryLibrary (62) | 60 of 66 [85/c576e7] Main:searchDataGNPS (135) | 41 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (206) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [7f/dcd155] Main:searchDataGNPS (140) | 75 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (212) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [75/c51320] Main:searchDataGNPS (146) | 81 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (219) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [77/5f8fbd] Main:searchDataGNPS (153) | 81 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (226) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [95/b922ed] Main:searchDataGNPS (160) | 81 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (232) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [94/809b4d] Main:searchDataGNPS (165) | 81 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (240) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [11/816393] Main:searchDataGNPS (173) | 81 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (247) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [90/1d72e1] Main:searchDataGNPS (180) | 81 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (248) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [e4/9c0b94] Main:searchDataGNPS (104) | 91 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (253) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [cf/3509aa] Main:searchDataGNPS (187) | 126 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (258) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [e1/115347] Main:searchDataGNPS (191) | 126 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (266) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [6f/a303fa] Main:searchDataGNPS (200) | 126 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (271) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [d5/2e2173] Main:searchDataGNPS (204) | 126 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (280) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [a3/3ad348] Main:searchDataGNPS (213) | 126 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (287) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [a6/7a636a] Main:searchDataGNPS (221) | 126 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (292) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [cc/7be5f4] Main:searchDataGNPS (226) | 126 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (294) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [3e/a54be9] Main:searchDataGNPS (158) | 141 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (299) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [61/2bf8cf] Main:searchDataGNPS (233) | 172 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (305) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [66/0a1deb] Main:searchDataGNPS (239) | 172 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (313) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [5b/7c623e] Main:searchDataGNPS (246) | 172 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (320) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [44/07c65b] Main:searchDataGNPS (253) | 172 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (326) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [51/49f349] Main:searchDataGNPS (259) | 172 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (334) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [81/64d7e2] Main:searchDataGNPS (268) | 172 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (338) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [c4/9d96c6] Main:searchDataGNPS (272) | 172 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (342) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [66/0a1deb] Main:searchDataGNPS (239) | 226 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (349) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [de/0d3491] Main:searchDataGNPS (283) | 226 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (356) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [f9/1ccbcc] Main:searchDataGNPS (289) | 226 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (364) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [03/79ed75] Main:searchDataGNPS (298) | 226 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (368) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [15/27f4d5] Main:searchDataGNPS (302) | 226 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (375) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [1d/6af0ad] Main:searchDataGNPS (308) | 226 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (383) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [a8/ec50e7] Main:searchDataGNPS (315) | 226 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (388) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [24/2e5e76] Main:searchDataGNPS (320) | 226 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (392) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [0f/9be733] Main:searchDataGNPS (326) | 226 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (395) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [7a/34b638] Main:searchDataGNPS (328) | 252 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (402) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [c1/569a7a] Main:searchDataGNPS (335) | 252 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (410) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [87/89bb2a] Main:searchDataGNPS (341) | 252 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (418) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [2d/b22cac] Main:searchDataGNPS (351) | 252 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (424) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [0e/16c22d] Main:searchDataGNPS (356) | 297 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (432) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [ad/f11535] Main:searchDataGNPS (364) | 297 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (440) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [e3/697b5f] Main:searchDataGNPS (373) | 297 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (447) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [0d/78c544] Main:searchDataGNPS (378) | 297 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (456) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [d8/85e33b] Main:searchDataGNPS (389) | 297 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (463) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [9a/71b8c1] Main:searchDataGNPS (397) | 297 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (464) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [2d/b22cac] Main:searchDataGNPS (351) | 303 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (473) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [35/db07a3] Main:searchDataGNPS (407) | 310 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (476) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [d3/a63aa3] Main:searchDataGNPS (410) | 310 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (477) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [e1/dbfd89] Main:searchDataGNPS (332) | 330 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (484) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [57/3c9790] Main:searchDataGNPS (417) | 342 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (492) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [3b/fc6bd1] Main:searchDataGNPS (426) | 342 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (501) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [42/6caf3b] Main:searchDataGNPS (436) | 342 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (508) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [6e/d05995] Main:searchDataGNPS (443) | 342 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (510) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [f3/ad9c30] Main:searchDataGNPS (377) | 360 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (514) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [25/38a993] Main:searchDataGNPS (448) | 386 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (520) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [e6/2bcc17] Main:searchDataGNPS (454) | 386 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (525) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [7d/7b29b4] Main:searchDataGNPS (460) | 386 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (531) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [2d/16a3e6] Main:searchDataGNPS (464) | 386 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (536) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [10/1522e8] Main:searchDataGNPS (470) | 386 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (544) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [55/03ae70] Main:searchDataGNPS (479) | 386 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (552) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [fe/8652a6] Main:searchDataGNPS (485) | 386 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (555) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [15/05a3c1] Main:searchDataGNPS (487) | 411 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (561) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [fd/f7770b] Main:searchDataGNPS (494) | 423 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (569) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [dc/446f0a] Main:searchDataGNPS (503) | 423 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (576) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [31/14a101] Main:searchDataGNPS (510) | 423 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (584) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [6d/8283b1] Main:searchDataGNPS (517) | 423 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (589) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [28/94b351] Main:searchDataGNPS (522) | 423 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (593) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [10/1522e8] Main:searchDataGNPS (470) | 467 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (598) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [ca/20b27c] Main:searchDataGNPS (501) | 488 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (608) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [1e/3dfe6c] Main:searchDataGNPS (542) | 488 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (618) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [ca/b20c6e] Main:searchDataGNPS (552) | 488 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (626) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [d6/313af6] Main:searchDataGNPS (560) | 488 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (635) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [56/54ae98] Main:searchDataGNPS (570) | 488 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (643) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [d6/66f112] Main:searchDataGNPS (575) | 488 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (651) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [e7/07ba27] Main:searchDataGNPS (585) | 488 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (654) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [a9/d57633] Main:searchDataGNPS (586) | 488 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (660) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [c8/e98377] Main:searchDataGNPS (594) | 511 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (668) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [5b/359da1] Main:searchDataGNPS (602) | 511 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (676) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [7a/22d968] Main:searchDataGNPS (611) | 511 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (677) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [72/1b5185] Main:searchDataGNPS (610) | 511 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (678) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [ce/ebb256] Main:searchDataGNPS (515) | 522 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (686) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [89/d56a4c] Main:searchDataGNPS (618) | 548 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (690) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [67/4d1955] Main:searchDataGNPS (617) | 548 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (697) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [7c/782fc9] Main:searchDataGNPS (629) | 548 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (705) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [36/4d9fef] Main:searchDataGNPS (621) | 548 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (714) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [14/8bba45] Main:searchDataGNPS (644) | 548 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (714) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [01/7ea0dd] Main:searchDataGNPS (569) | 555 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (722) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [8a/923c7f] Main:searchDataGNPS (655) | 564 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (729) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [6d/fee650] Main:searchDataGNPS (663) | 564 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (730) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [7b/59cf30] Main:searchDataGNPS (666) | 564 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (734) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [e8/7a2001] Main:searchDataGNPS (669) | 568 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (738) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [86/7a5ea5] Main:searchDataGNPS (673) | 580 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (744) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [06/bf0d1b] Main:searchDataGNPS (699) | 580 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (746) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [99/54eb14] Main:searchDataGNPS (677) | 580 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (752) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [1a/02bd16] Main:searchDataGNPS (681) | 592 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (758) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [f1/c7111e] Main:searchDataGNPS (687) | 592 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (763) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [53/0862e6] Main:searchDataGNPS (692) | 597 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (767) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [36/64eac7] Main:searchDataGNPS (702) | 620 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (774) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [ee/495bbb] Main:searchDataGNPS (701) | 620 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (783) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [cd/f237de] Main:searchDataGNPS (716) | 620 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (786) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [07/d8cf68] Main:searchDataGNPS (719) | 620 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (792) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [b9/d06fb4] Main:searchDataGNPS (725) | 639 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (800) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [6d/2e96fd] Main:searchDataGNPS (732) | 639 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (805) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [21/76f114] Main:searchDataGNPS (738) | 639 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (811) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [01/4650d2] Main:searchDataGNPS (745) | 660 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (819) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [ad/53d27f] Main:searchDataGNPS (755) | 660 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (826) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [cf/533d6c] Main:searchDataGNPS (761) | 660 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (826) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [7a/22d968] Main:searchDataGNPS (611) | 665 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (834) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [32/2ff512] Main:searchDataGNPS (767) | 673 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (839) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [8f/c30e60] Main:searchDataGNPS (773) | 673 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (840) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [7a/2cb092] Main:searchDataGNPS (539) | 682 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (846) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [63/3555bd] Main:searchDataGNPS (780) | 706 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (849) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [c2/a902d4] Main:searchDataGNPS (782) | 706 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (857) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [17/44df18] Main:searchDataGNPS (791) | 706 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (858) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [ad/88c21c] Main:searchDataGNPS (792) | 706 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (858) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [a1/a50355] Main:searchDataGNPS (769) | 709 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (858) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [8f/c30e60] Main:searchDataGNPS (773) | 722 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (858) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [ad/88c21c] Main:searchDataGNPS (792) | 744 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (858) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [01/4650d2] Main:searchDataGNPS (745) | 746 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (858) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [e1/22e6cc] Main:searchDataGNPS (754) | 756 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (858) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [6b/a793e0] Main:searchDataGNPS (711) | 757 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (858) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [07/d8cf68] Main:searchDataGNPS (719) | 768 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (858) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [32/2ff512] Main:searchDataGNPS (767) | 779 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (858) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [6a/5408d1] Main:searchDataGNPS (763) | 780 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - executor > slurm (858) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [e8/871af3] Main:searchDataGNPS (649) | 782 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (858) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [8a/923c7f] Main:searchDataGNPS (655) | 787 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (858) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [17/5e6af5] Main:searchDataGNPS (659) | 791 of 792 [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (858) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [b5/91ade3] Main:searchDataGNPS (660) | 792 of 792 ✔ [- ] Main:chunkResults - [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (859) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [b5/91ade3] Main:searchDataGNPS (660) | 792 of 792 ✔ [dc/1adb23] Main:chunkResults (1) | 0 of 1 [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (859) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [b5/91ade3] Main:searchDataGNPS (660) | 792 of 792 ✔ [dc/1adb23] Main:chunkResults (1) | 0 of 1 [- ] Main:mergeResults - [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (860) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [b5/91ade3] Main:searchDataGNPS (660) | 792 of 792 ✔ [dc/1adb23] Main:chunkResults (1) | 1 of 1 ✔ [d5/85b382] Main:mergeResults | 0 of 1 [- ] Main:librarygetGNPSAnnotations - [- ] Main:filtertop1Annotations - WARN: java.net.ConnectException: Connection refused executor > slurm (861) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [b5/91ade3] Main:searchDataGNPS (660) | 792 of 792 ✔ [dc/1adb23] Main:chunkResults (1) | 1 of 1 ✔ [d5/85b382] Main:mergeResults | 1 of 1 ✔ [74/39097d] Mai…rarygetGNPSAnnotations (1) | 0 of 1 [- ] Main:filtertop1Annotations - executor > slurm (861) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [b5/91ade3] Main:searchDataGNPS (660) | 792 of 792 ✔ [dc/1adb23] Main:chunkResults (1) | 1 of 1 ✔ [d5/85b382] Main:mergeResults | 1 of 1 ✔ [74/39097d] Mai…rarygetGNPSAnnotations (1) | 0 of 1 [- ] Main:filtertop1Annotations - executor > slurm (861) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [b5/91ade3] Main:searchDataGNPS (660) | 792 of 792 ✔ [dc/1adb23] Main:chunkResults (1) | 1 of 1 ✔ [d5/85b382] Main:mergeResults | 1 of 1 ✔ [74/39097d] Mai…rarygetGNPSAnnotations (1) | 1 of 1 ✔ [- ] Main:filtertop1Annotations - executor > slurm (862) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [b5/91ade3] Main:searchDataGNPS (660) | 792 of 792 ✔ [dc/1adb23] Main:chunkResults (1) | 1 of 1 ✔ [d5/85b382] Main:mergeResults | 1 of 1 ✔ [74/39097d] Mai…rarygetGNPSAnnotations (1) | 1 of 1 ✔ [96/397a93] Main:filtertop1Annotations (1) | 0 of 1 executor > slurm (862) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [b5/91ade3] Main:searchDataGNPS (660) | 792 of 792 ✔ [dc/1adb23] Main:chunkResults (1) | 1 of 1 ✔ [d5/85b382] Main:mergeResults | 1 of 1 ✔ [74/39097d] Mai…rarygetGNPSAnnotations (1) | 1 of 1 ✔ [96/397a93] Main:filtertop1Annotations (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused executor > slurm (862) [e2/d8052c] Main:summaryLibrary (65) | 66 of 66 ✔ [b5/91ade3] Main:searchDataGNPS (660) | 792 of 792 ✔ [dc/1adb23] Main:chunkResults (1) | 1 of 1 ✔ [d5/85b382] Main:mergeResults | 1 of 1 ✔ [74/39097d] Mai…rarygetGNPSAnnotations (1) | 1 of 1 ✔ [96/397a93] Main:filtertop1Annotations (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused Completed at: 25-Mar-2025 22:43:11 Duration : 7m 38s CPU hours : 3.3 Succeeded : 862 nf_cmd.sh0000644000000000000000000000115414770630345011350 0ustar rootrootnextflow run /app/workflows_user/librarysearch_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/6e2e3794132248aeb2dc6458ba67ea69/job_parameters.yaml -w /data/nf_data/server/nf_work/6e2e3794132248aeb2dc6458ba67ea69 -with-report /data/nf_data/server/nf_tasks/6e2e3794132248aeb2dc6458ba67ea69/job_report.html -with-timeline /data/nf_data/server/nf_tasks/6e2e3794132248aeb2dc6458ba67ea69/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/6e2e3794132248aeb2dc6458ba67ea69/job_dag.html -with-weblog http://localhost:4000/nf_weblog/6e2e3794132248aeb2dc6458ba67ea69 -c /app/launchserver/nextflow.confignf_output/0000755000000000000000000000000014770631253011607 5ustar rootrootnf_output/LEAFBOT.mgf.tsv0000644000000000000000000000000114770630370014157 0ustar rootroot nf_output/MIADB.mgf.tsv0000644000000000000000000000000114770630357013724 0ustar rootroot nf_output/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf.tsv0000644000000000000000000000000114770630375021536 0ustar rootroot nf_output/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf.tsv0000644000000000000000000000000114770630363020300 0ustar rootroot nf_output/GNPS-NIH-CLINICALCOLLECTION2.mgf.tsv0000644000000000000000000000000114770630364017103 0ustar rootroot nf_output/DMIM-DRUG-METABOLITE-LIBRARY.mgf.tsv0000644000000000000000000000000114770630375017122 0ustar rootroot nf_output/library_summary.tsv0000644000000000000000000000000114770630376015562 0ustar rootroot nf_output/NEO-MSMS.mgf.tsv0000644000000000000000000000000114770630370014301 0ustar rootroot nf_output/merged_results.tsv0000644000000000000000000003555414770631222015401 0ustar rootroot#Scan# SpectrumFile Annotation OrigAnnotation Protein dbIndex numMods matchOrientation startMass Charge MQScore p-value isDecoy StrictEnvelopeScore UnstrictEvelopeScore CompoundName Organism FileScanUniqueID FDR LibraryName mzErrorPPM LibMetaData Smiles Inchi LibSearchSharedPeaks Abundance ParentMassDiff SpecMZ ExactMass LibrarySpectrumID 1 mgf_files/655_iprm-PASEF_MSMS.mgf *..* :258 2551 -1 0 655.278 0 0.957803 0 0 26720.0 1430.22 Spectral Match to Coproporphyrin I from NIST14 M+H GNPS-NIST14-MATCHES temp/655_iprm-PASEF_MSMS.mgf1 -1 GNPS-NIST14-MATCHES.mgf 9.78011 9 0 0.00640869 655.272 0 CCMSLIB00003137038 1 mgf_files/655_iprm-PASEF_MSMS.mgf *..* :1 3652 -1 0 655.0 0 0.934091 0 0 2688880.0 1430.22 coproporphyrin I M+H GNPS-LIBRARY temp/655_iprm-PASEF_MSMS.mgf1 -1 GNPS-LIBRARY.mgf 414.666 9 0 0.271606 655.272 0 CCMSLIB00004679294 1 mgf_files/655_iprm-PASEF_MSMS.mgf *..* :715 4111 -1 0 563.267 0 0.918307 0 0 8804.0 1430.22 Spectral Match to Protoporphyrin IX from NIST14 M+H GNPS-NIST14-MATCHES temp/655_iprm-PASEF_MSMS.mgf1 -1 GNPS-NIST14-MATCHES.mgf 163341.0 8 0 92.0046 655.272 0 CCMSLIB00003138598 1 mgf_files/655_iprm-PASEF_MSMS.mgf *..* :1 690 -1 0 655.274 0 0.913132 0 0 2476.23 1430.22 Coproporphyrin I or III M+H GNPS-LIBRARY temp/655_iprm-PASEF_MSMS.mgf1 -1 GNPS-LIBRARY.mgf 3.63263 9 0 0.00238037 655.272 0 CCMSLIB00000072098 1 mgf_files/655_iprm-PASEF_MSMS.mgf *..* :478 1824 -1 0 511.231 0 0.907513 0 0 4608.0 1430.22 Spectral Match to Deuteroporphyrin IX from NIST14 M+H GNPS-NIST14-MATCHES temp/655_iprm-PASEF_MSMS.mgf1 -1 GNPS-NIST14-MATCHES.mgf 281753.0 6 0 144.041 655.272 0 CCMSLIB00003136311 1 mgf_files/655_iprm-PASEF_MSMS.mgf *..* :708 5190 -1 0 563.253 0 0.891945 0 0 7972.0 1430.22 Spectral Match to Protoporphyrin IX from NIST14 M+H GNPS-NIST14-MATCHES temp/655_iprm-PASEF_MSMS.mgf1 -1 GNPS-NIST14-MATCHES.mgf 163370.0 8 0 92.0186 655.272 0 CCMSLIB00003139677 1 mgf_files/655_iprm-PASEF_MSMS.mgf *..* :254 4235 -1 0 655.278 0 0.890151 0 0 40540.0 1430.22 Spectral Match to Coproporphyrin III from NIST14 M+H GNPS-NIST14-MATCHES temp/655_iprm-PASEF_MSMS.mgf1 -1 GNPS-NIST14-MATCHES.mgf 9.78011 8 0 0.00640869 655.272 0 CCMSLIB00003138722 1 mgf_files/655_iprm-PASEF_MSMS.mgf *..* :1 3651 -1 0 655.2 0 0.879402 0 0 2772900.0 1430.22 coproporphyrin I M+H GNPS-LIBRARY temp/655_iprm-PASEF_MSMS.mgf1 -1 GNPS-LIBRARY.mgf 109.271 8 0 0.0715942 655.272 0 CCMSLIB00004679292 1 mgf_files/655_iprm-PASEF_MSMS.mgf *..* :381 210 -1 0 655.27 0 0.871435 0 0 12928.0 1430.22 Spectral Match to Coproporphyrin I from NIST14 M+H GNPS-NIST14-MATCHES temp/655_iprm-PASEF_MSMS.mgf1 -1 GNPS-NIST14-MATCHES.mgf 2.42177 7 0 0.00158691 655.272 0 CCMSLIB00003134696 1 mgf_files/655_iprm-PASEF_MSMS.mgf *..* :7 3353 -1 0 655.276 0 0.842988 0 0 178724.0 1430.22 Spectral Match to Coproporphyrin III from NIST14 M+H GNPS-NIST14-MATCHES temp/655_iprm-PASEF_MSMS.mgf1 -1 GNPS-NIST14-MATCHES.mgf 6.70638 7 0 0.00439453 655.272 0 CCMSLIB00003137840 1 mgf_files/655_iprm-PASEF_MSMS.mgf *..* :49 4986 -1 0 616.2 0 0.826438 0 0 459289.0 1430.22 Spectral Match to Hemin cation from NIST14 Cat GNPS-NIST14-MATCHES temp/655_iprm-PASEF_MSMS.mgf1 -1 GNPS-NIST14-MATCHES.mgf 63407.3 8 0 39.0716 655.272 0 CCMSLIB00003139473 1 mgf_files/655_iprm-PASEF_MSMS.mgf *..* :1491 5526 -1 0 511.211 0 0.826373 0 0 126540.0 1430.22 Spectral Match to Deuteroporphyrin IX from NIST14 M+H GNPS-NIST14-MATCHES temp/655_iprm-PASEF_MSMS.mgf1 -1 GNPS-NIST14-MATCHES.mgf 281803.0 8 0 144.061 655.272 0 CCMSLIB00003140013 1 mgf_files/655_iprm-PASEF_MSMS.mgf *..* :1 691 -1 0 655.278 0 0.821104 0 0 2933730.0 1430.22 Coproporphyrin I M+H GNPS-LIBRARY temp/655_iprm-PASEF_MSMS.mgf1 -1 GNPS-LIBRARY.mgf 9.78011 8 0 0.00640869 655.272 0 CCMSLIB00000072099 1 mgf_files/655_iprm-PASEF_MSMS.mgf *..* :1 689 -1 0 655.278 0 0.815477 0 0 3649080.0 1430.22 Coproporphyrin III M+H GNPS-LIBRARY temp/655_iprm-PASEF_MSMS.mgf1 -1 GNPS-LIBRARY.mgf 9.78011 8 0 0.00640869 655.272 0 CCMSLIB00000072097 1 mgf_files/655_iprm-PASEF_MSMS.mgf *..* :2079 4670 -1 0 616.176 0 0.81423 0 0 10846200.0 1430.22 Spectral Match to Hemin cation from NIST14 Cat GNPS-NIST14-MATCHES temp/655_iprm-PASEF_MSMS.mgf1 -1 GNPS-NIST14-MATCHES.mgf 63448.7 9 0 39.0956 655.272 0 CCMSLIB00003139157 1 mgf_files/655_iprm-PASEF_MSMS.mgf *..* :54 4964 -1 0 616.2 0 0.801407 0 0 604302.0 1430.22 Spectral Match to Hemin cation from NIST14 Cat GNPS-NIST14-MATCHES temp/655_iprm-PASEF_MSMS.mgf1 -1 GNPS-NIST14-MATCHES.mgf 63407.3 6 0 39.0716 655.272 0 CCMSLIB00003139451 1 mgf_files/655_iprm-PASEF_MSMS.mgf *..* :1 711 -1 0 616.181 0 0.785405 0 0 21704.9 1430.22 Heme B / Porphyrin M+H GNPS-LIBRARY temp/655_iprm-PASEF_MSMS.mgf1 -1 GNPS-LIBRARY.mgf 63440.1 6 0 39.0906 655.272 0 CCMSLIB00000072119 1 mgf_files/655_iprm-PASEF_MSMS.mgf *..* :2068 1564 -1 0 616.177 0 0.779771 0 0 5567370.0 1430.22 Spectral Match to Hemin cation from NIST14 Cat GNPS-NIST14-MATCHES temp/655_iprm-PASEF_MSMS.mgf1 -1 GNPS-NIST14-MATCHES.mgf 63447.0 8 0 39.0946 655.272 0 CCMSLIB00003136051 1 mgf_files/655_iprm-PASEF_MSMS.mgf *..* :216 5007 -1 0 616.2 0 0.777154 0 0 26209.1 1430.22 Spectral Match to Hemin cation from NIST14 Cat GNPS-NIST14-MATCHES temp/655_iprm-PASEF_MSMS.mgf1 -1 GNPS-NIST14-MATCHES.mgf 63407.3 5 0 39.0716 655.272 0 CCMSLIB00003139494 1 mgf_files/425_iprm-PASEF_MSMS.mgf *..* :1098 1098 -1 0 226.119 0 0.765252 0 0 5667530.0 988.467 Candidate Histidine-C4:0 (delta mass:70.0419) M+H GNPS-N-ACYL-LIPIDS-MASSQL temp/425_iprm-PASEF_MSMS.mgf1 -1 GNPS-N-ACYL-LIPIDS-MASSQL.mgf 880702.0 6 0 199.144 425.263 0 CCMSLIB00012716496 1 mgf_files/655_iprm-PASEF_MSMS.mgf *..* :1 827 -1 0 563.264 0 0.758242 0 0 2035130.0 1430.22 Protoporphyrin IX M+H GNPS-LIBRARY temp/655_iprm-PASEF_MSMS.mgf1 -1 GNPS-LIBRARY.mgf 163347.0 7 0 92.0076 655.272 0 CCMSLIB00000072235 1 mgf_files/425_iprm-PASEF_MSMS.mgf *..* :47763 148202 -1 0 337.158 0 0.755134 0 0 53.896 988.467 Z3135423784 [M+H]+ MSNLIB-POSITIVE temp/425_iprm-PASEF_MSMS.mgf1 -1 MSNLIB-POSITIVE.mgf 261315.0 7 0 88.1045 425.263 0 CCMSLIB00012824776 1 mgf_files/425_iprm-PASEF_MSMS.mgf *..* :39887 39887 -1 0 243.109 0 0.749863 0 0 199.913 988.467 Ser-His [M+H]+ MSNLIB-POSITIVE temp/425_iprm-PASEF_MSMS.mgf1 -1 MSNLIB-POSITIVE.mgf 749267.0 6 0 182.154 425.263 0 CCMSLIB00012347567 1 mgf_files/425_iprm-PASEF_MSMS.mgf *..* :47760 148199 -1 0 337.158 0 0.744028 0 0 55.517 988.467 Z3135423784 [M+H]+ MSNLIB-POSITIVE temp/425_iprm-PASEF_MSMS.mgf1 -1 MSNLIB-POSITIVE.mgf 261315.0 7 0 88.1045 425.263 0 CCMSLIB00012824770 1 mgf_files/425_iprm-PASEF_MSMS.mgf *..* :39886 39886 -1 0 243.109 0 0.710301 0 0 259.243 988.467 Ser-His [M+H]+ MSNLIB-POSITIVE temp/425_iprm-PASEF_MSMS.mgf1 -1 MSNLIB-POSITIVE.mgf 749267.0 5 0 182.154 425.263 0 CCMSLIB00012347566 1 mgf_files/428_iprm-PASEF_MSMS.mgf *..* :104750 205189 -1 0 324.138 0 0.702324 0 0 254.882 1337.58 gliclazide [M+H]+ MSNLIB-POSITIVE temp/428_iprm-PASEF_MSMS.mgf1 -1 MSNLIB-POSITIVE.mgf 321226.0 5 0 104.121 428.259 0 CCMSLIB00013058603 1 mgf_files/428_iprm-PASEF_MSMS.mgf *..* :675 4462 -1 0 486.213 0 0.701498 0 0 3633740.0 1337.58 NCGC00381190-01_C27H29N5O5_ M-H2O+H GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/428_iprm-PASEF_MSMS.mgf1 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 119194.0 5 0 57.9536 428.259 0 CCMSLIB00000853450 1 mgf_files/428_iprm-PASEF_MSMS.mgf *..* :104747 205186 -1 0 324.138 0 0.701459 0 0 255.511 1337.58 gliclazide [M+H]+ MSNLIB-POSITIVE temp/428_iprm-PASEF_MSMS.mgf1 -1 MSNLIB-POSITIVE.mgf 321226.0 5 0 104.121 428.259 0 CCMSLIB00013058590 1 mgf_files/425_iprm-PASEF_MSMS.mgf *..* :47764 148203 -1 0 337.158 0 0.695798 0 0 136.253 988.467 Z3135423784 [M+H]+ MSNLIB-POSITIVE temp/425_iprm-PASEF_MSMS.mgf1 -1 MSNLIB-POSITIVE.mgf 261315.0 7 0 88.1045 425.263 0 CCMSLIB00012824778 1 mgf_files/425_iprm-PASEF_MSMS.mgf *..* :47761 148200 -1 0 337.158 0 0.695696 0 0 136.293 988.467 Z3135423784 [M+H]+ MSNLIB-POSITIVE temp/425_iprm-PASEF_MSMS.mgf1 -1 MSNLIB-POSITIVE.mgf 261315.0 7 0 88.1045 425.263 0 CCMSLIB00012824772 1 mgf_files/425_iprm-PASEF_MSMS.mgf *..* :39884 39884 -1 0 243.109 0 0.695646 0 0 306.684 988.467 Ser-His [M+H]+ MSNLIB-POSITIVE temp/425_iprm-PASEF_MSMS.mgf1 -1 MSNLIB-POSITIVE.mgf 749267.0 5 0 182.154 425.263 0 CCMSLIB00012347562 1 mgf_files/425_iprm-PASEF_MSMS.mgf *..* :1193 1193 -1 0 254.15 0 0.689215 0 0 1808240.0 988.467 Candidate Histidine-C6:0 (delta mass:98.0729) M+H GNPS-N-ACYL-LIPIDS-MASSQL temp/425_iprm-PASEF_MSMS.mgf1 -1 GNPS-N-ACYL-LIPIDS-MASSQL.mgf 673274.0 5 0 171.113 425.263 0 CCMSLIB00012716591 1 mgf_files/428_iprm-PASEF_MSMS.mgf *..* :2935 1825 -1 0 371.302 0 0.676238 0 0 50589400.0 1337.58 Arg-C13:0 M+H ECG-ACYL-AMIDES-C4-C24-LIBRARY temp/428_iprm-PASEF_MSMS.mgf1 -1 ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 153399.0 6 0 56.9574 428.259 0 CCMSLIB00011435281 1 mgf_files/425_iprm-PASEF_MSMS.mgf *..* :37410 137849 -1 0 290.186 0 0.662319 0 0 26.447 988.467 Z2827127797 [M+H]+ MSNLIB-POSITIVE temp/425_iprm-PASEF_MSMS.mgf1 -1 MSNLIB-POSITIVE.mgf 465482.0 5 0 135.077 425.263 0 CCMSLIB00012805038 1 mgf_files/425_iprm-PASEF_MSMS.mgf *..* :1197 1197 -1 0 254.152 0 0.658599 0 0 3612500.0 988.467 Candidate Histidine-C6:0 (delta mass:98.0747) M+H GNPS-N-ACYL-LIPIDS-MASSQL temp/425_iprm-PASEF_MSMS.mgf1 -1 GNPS-N-ACYL-LIPIDS-MASSQL.mgf 673261.0 5 0 171.111 425.263 0 CCMSLIB00012716595 1 mgf_files/428_iprm-PASEF_MSMS.mgf *..* :104743 205182 -1 0 324.138 0 0.640004 0 0 336.065 1337.58 gliclazide [M+H]+ MSNLIB-POSITIVE temp/428_iprm-PASEF_MSMS.mgf1 -1 MSNLIB-POSITIVE.mgf 321226.0 5 0 104.121 428.259 0 CCMSLIB00013058573 1 mgf_files/425_iprm-PASEF_MSMS.mgf *..* :1016 48 -1 0 342.156 0 0.639247 0 0 158446.0 988.467 Spectral Match to His Trp from METLIN M+H GNPS-NIST14-MATCHES temp/425_iprm-PASEF_MSMS.mgf1 -1 GNPS-NIST14-MATCHES.mgf 242891.0 5 0 83.1065 425.263 0 CCMSLIB00003134534 1 mgf_files/428_iprm-PASEF_MSMS.mgf *..* :2530 2530 -1 0 324.138 0 0.634091 0 0 1542430000.0 1337.58 Gliclazide - 40.0 eV M+H BIRMINGHAM-UHPLC-MS-POS temp/428_iprm-PASEF_MSMS.mgf1 -1 BIRMINGHAM-UHPLC-MS-POS.mgf 321226.0 5 0 104.121 428.259 0 CCMSLIB00006116918 1 mgf_files/428_iprm-PASEF_MSMS.mgf *..* :2532 2532 -1 0 324.138 0 0.633833 0 0 1270460000.0 1337.58 Gliclazide - 40.0 eV M+H BIRMINGHAM-UHPLC-MS-POS temp/428_iprm-PASEF_MSMS.mgf1 -1 BIRMINGHAM-UHPLC-MS-POS.mgf 321226.0 5 0 104.121 428.259 0 CCMSLIB00006116922 1 mgf_files/425_iprm-PASEF_MSMS.mgf *..* :464 5166 -1 0 255.145 0 0.632234 0 0 631369.0 988.467 Spectral Match to His-Val from NIST14 M+H GNPS-NIST14-MATCHES temp/425_iprm-PASEF_MSMS.mgf1 -1 GNPS-NIST14-MATCHES.mgf 666748.0 5 0 170.118 425.263 0 CCMSLIB00003139653 1 mgf_files/428_iprm-PASEF_MSMS.mgf *..* :2531 2531 -1 0 324.138 0 0.627513 0 0 1553090000.0 1337.58 Gliclazide - 40.0 eV M+H BIRMINGHAM-UHPLC-MS-POS temp/428_iprm-PASEF_MSMS.mgf1 -1 BIRMINGHAM-UHPLC-MS-POS.mgf 321226.0 5 0 104.121 428.259 0 CCMSLIB00006116920 1 mgf_files/425_iprm-PASEF_MSMS.mgf *..* :47758 148197 -1 0 337.158 0 0.627089 0 0 156.324 988.467 Z3135423784 [M+H]+ MSNLIB-POSITIVE temp/425_iprm-PASEF_MSMS.mgf1 -1 MSNLIB-POSITIVE.mgf 261315.0 5 0 88.1045 425.263 0 CCMSLIB00012824767 1 mgf_files/425_iprm-PASEF_MSMS.mgf *..* :61235 161674 -1 0 267.207 0 0.62565 0 0 85.637 988.467 N-[(cyclohex-1-en-1-yl)methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxamide [M+H]+ MSNLIB-POSITIVE temp/425_iprm-PASEF_MSMS.mgf1 -1 MSNLIB-POSITIVE.mgf 591510.0 5 0 158.056 425.263 0 CCMSLIB00012850573 1 mgf_files/425_iprm-PASEF_MSMS.mgf *..* :57746 158185 -1 0 277.202 0 0.621025 0 0 324.137 988.467 Z3135431302 [M+H]+ MSNLIB-POSITIVE temp/425_iprm-PASEF_MSMS.mgf1 -1 MSNLIB-POSITIVE.mgf 534125.0 5 0 148.061 425.263 0 CCMSLIB00012843920 1 mgf_files/428_iprm-PASEF_MSMS.mgf *..* :2541 2541 -1 0 324.138 0 0.618243 0 0 442176000.0 1337.58 Gliclazide - 40.0 eV M+H BIRMINGHAM-UHPLC-MS-POS temp/428_iprm-PASEF_MSMS.mgf1 -1 BIRMINGHAM-UHPLC-MS-POS.mgf 321226.0 5 0 104.121 428.259 0 CCMSLIB00006116939 1 mgf_files/425_iprm-PASEF_MSMS.mgf *..* :1027 2865 -1 0 342.156 0 0.616949 0 0 95250.9 988.467 Spectral Match to His-Trp from NIST14 M+H GNPS-NIST14-MATCHES temp/425_iprm-PASEF_MSMS.mgf1 -1 GNPS-NIST14-MATCHES.mgf 242891.0 5 0 83.1065 425.263 0 CCMSLIB00003137352 1 mgf_files/425_iprm-PASEF_MSMS.mgf *..* :57743 158182 -1 0 277.202 0 0.616337 0 0 329.087 988.467 Z3135431302 [M+H]+ MSNLIB-POSITIVE temp/425_iprm-PASEF_MSMS.mgf1 -1 MSNLIB-POSITIVE.mgf 534125.0 5 0 148.061 425.263 0 CCMSLIB00012843914 1 mgf_files/428_iprm-PASEF_MSMS.mgf *..* :2262 2262 -1 0 371.302 0 0.615536 0 0 1746310.0 1337.58 Candidate Arginine-C13:0 (delta mass:196.1826) M+H GNPS-N-ACYL-LIPIDS-MASSQL temp/428_iprm-PASEF_MSMS.mgf1 -1 GNPS-N-ACYL-LIPIDS-MASSQL.mgf 153399.0 6 0 56.9574 428.259 0 CCMSLIB00012717660 1 mgf_files/428_iprm-PASEF_MSMS.mgf *..* :2529 2529 -1 0 324.138 0 0.615021 0 0 1803660000.0 1337.58 Gliclazide - 40.0 eV M+H BIRMINGHAM-UHPLC-MS-POS temp/428_iprm-PASEF_MSMS.mgf1 -1 BIRMINGHAM-UHPLC-MS-POS.mgf 321226.0 5 0 104.121 428.259 0 CCMSLIB00006116916 1 mgf_files/529_iprm-PASEF_MSMS.mgf *..* :1059 1095 -1 0 399.236 0 0.611959 0 0 2416220.0 261.942 Spectral Match to PyroGlu-Ile-Arg from NIST14 M+H GNPS-NIST14-MATCHES temp/529_iprm-PASEF_MSMS.mgf1 -1 GNPS-NIST14-MATCHES.mgf 325886.0 7 0 130.105 529.341 0 CCMSLIB00003135581 1 mgf_files/425_iprm-PASEF_MSMS.mgf *..* :39883 39883 -1 0 243.109 0 0.607509 0 0 308.866 988.467 Ser-His [M+H]+ MSNLIB-POSITIVE temp/425_iprm-PASEF_MSMS.mgf1 -1 MSNLIB-POSITIVE.mgf 749267.0 5 0 182.154 425.263 0 CCMSLIB00012347560 1 mgf_files/425_iprm-PASEF_MSMS.mgf *..* :61234 161673 -1 0 267.207 0 0.607093 0 0 308.603 988.467 N-[(cyclohex-1-en-1-yl)methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxamide [M+H]+ MSNLIB-POSITIVE temp/425_iprm-PASEF_MSMS.mgf1 -1 MSNLIB-POSITIVE.mgf 591510.0 5 0 158.056 425.263 0 CCMSLIB00012850571 1 mgf_files/428_iprm-PASEF_MSMS.mgf *..* :2528 2528 -1 0 324.138 0 0.606555 0 0 1721380000.0 1337.58 Gliclazide - 40.0 eV M+H BIRMINGHAM-UHPLC-MS-POS temp/428_iprm-PASEF_MSMS.mgf1 -1 BIRMINGHAM-UHPLC-MS-POS.mgf 321226.0 5 0 104.121 428.259 0 CCMSLIB00006116915 1 mgf_files/417_iprm-PASEF_MSMS.mgf *..* :26840 26840 -1 0 455.248 0 0.605269 0 0 304.762 487.507 Tenovin-6 [M+H]+ MSNLIB-POSITIVE temp/417_iprm-PASEF_MSMS.mgf1 -1 MSNLIB-POSITIVE.mgf 81303.8 5 0 37.0134 418.235 0 CCMSLIB00012321206 1 mgf_files/428_iprm-PASEF_MSMS.mgf *..* :104744 205183 -1 0 324.138 0 0.603385 0 0 391.445 1337.58 gliclazide [M+H]+ MSNLIB-POSITIVE temp/428_iprm-PASEF_MSMS.mgf1 -1 MSNLIB-POSITIVE.mgf 321226.0 5 0 104.121 428.259 0 CCMSLIB00013058577 1 mgf_files/417_iprm-PASEF_MSMS.mgf *..* :41681 142120 -1 0 336.121 0 0.601429 0 0 217.641 487.507 Z2065942225 [M+H]+ MSNLIB-POSITIVE temp/417_iprm-PASEF_MSMS.mgf1 -1 MSNLIB-POSITIVE.mgf 244298.0 5 0 82.1136 418.235 0 CCMSLIB00012813326 1 mgf_files/529_iprm-PASEF_MSMS.mgf *..* :57055 57055 -1 0 432.215 0 0.600403 0 0 260.683 261.942 4-[5-(1-anilinocyclohexyl)tetrazol-1-yl]-N'-propanoylbenzohydrazide [M-H]- MSNLIB-NEGATIVE temp/529_iprm-PASEF_MSMS.mgf1 -1 MSNLIB-NEGATIVE.mgf 224718.0 5 0 97.1265 529.341 0 CCMSLIB00012394731 nf_output/PHENOLICSDB.mgf.tsv0000644000000000000000000000000114770630357014642 0ustar rootroot nf_output/PNNL-LIPIDS-POSITIVE.mgf.tsv0000644000000000000000000000000114770630370016074 0ustar rootroot nf_output/GNPS-EMBL-MCF.mgf.tsv0000644000000000000000000000000114770630370014772 0ustar rootroot nf_output/GNPS-N-ACYL-LIPIDS-MASSQL.mgf.tsv0000644000000000000000000000000114770630364016556 0ustar rootroot nf_output/BIRMINGHAM-UHPLC-MS-POS.mgf.tsv0000644000000000000000000000000114770630364016350 0ustar rootroot nf_output/CASMI.mgf.tsv0000644000000000000000000000000114770630357013744 0ustar rootroot nf_output/MMV_NEGATIVE.mgf.tsv0000644000000000000000000000000114770630363015026 0ustar rootroot nf_output/GNPS-FAULKNERLEGACY.mgf.tsv0000644000000000000000000000000114770630356015750 0ustar rootroot nf_output/PSU-MSMLS.mgf.tsv0000644000000000000000000000000114770630370014443 0ustar rootroot nf_output/HCE-CELL-LYSATE-LIPIDS.mgf.tsv0000644000000000000000000000000114770630363016202 0ustar rootroot nf_output/GNPS-LIBRARY.mgf.tsv0000644000000000000000000000000114770630375014761 0ustar rootroot nf_output/GNPS-SELLECKCHEM-FDA-PART2.mgf.tsv0000644000000000000000000000000114770630363016607 0ustar rootroot nf_output/MASSBANK.mgf.tsv0000644000000000000000000000000114770630363014304 0ustar rootroot nf_output/GNPS-SCIEX-LIBRARY.mgf.tsv0000644000000000000000000000000114770630363015627 0ustar rootroot nf_output/BIRMINGHAM-UHPLC-MS-NEG.mgf.tsv0000644000000000000000000000000114770630364016320 0ustar rootroot nf_output/PNNL-LIPIDS-NEGATIVE.mgf.tsv0000644000000000000000000000000114770630363016036 0ustar rootroot nf_output/GNPS-COLLECTIONS-MISC.mgf.tsv0000644000000000000000000000000114770630357016164 0ustar rootroot nf_output/MMV_POSITIVE.mgf.tsv0000644000000000000000000000000114770630363015066 0ustar rootroot nf_output/MCE-DRUG.mgf.tsv0000644000000000000000000000000114770630370014246 0ustar rootroot nf_output/WINE-DB-QTOF.mgf.tsv0000644000000000000000000000000114770630370014677 0ustar rootroot nf_output/GNPS-PRESTWICKPHYTOCHEM.mgf.tsv0000644000000000000000000000000114770630363016506 0ustar rootroot nf_output/SUMNER.mgf.tsv0000644000000000000000000000000114770630363014116 0ustar rootroot nf_output/BILELIB19.mgf.tsv0000644000000000000000000000000114770630370014317 0ustar rootroot nf_output/BMDMS-NP.mgf.tsv0000644000000000000000000000000114770630370014260 0ustar rootroot nf_output/RESPECT.mgf.tsv0000644000000000000000000000000114770630375014215 0ustar rootroot nf_output/DRUGS-OF-ABUSE-LIBRARY.mgf.tsv0000644000000000000000000000000114770630364016233 0ustar rootroot nf_output/ELIXDB-LICHEN-DATABASE.mgf.tsv0000644000000000000000000000000114770630370016154 0ustar rootroot nf_output/GNPS-MSMLS.mgf.tsv0000644000000000000000000000000114770630370014543 0ustar rootroot nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf.tsv0000644000000000000000000000000114770630356017607 0ustar rootroot nf_output/MSNLIB-NEGATIVE.mgf.tsv0000644000000000000000000000000114770630370015267 0ustar rootroot nf_output/GNPS-D2-AMINO-LIPID-LIBRARY.mgf.tsv0000644000000000000000000000000114770630357016724 0ustar rootroot nf_output/CMMC-FOOD-BIOMARKERS.mgf.tsv0000644000000000000000000000000114770630370016003 0ustar rootroot nf_output/GNPS-SELLECKCHEM-FDA-PART1.mgf.tsv0000644000000000000000000000000114770630371016605 0ustar rootroot nf_output/WINE-DB-ORBITRAP.mgf.tsv0000644000000000000000000000000114770630363015352 0ustar rootroot nf_output/merged_results_with_gnps.tsv0000644000000000000000000011124314770631246017457 0ustar rootrootSpectrumID #Scan# SpectrumFile LibraryName MQScore TIC_Query RT_Query MZErrorPPM SharedPeaks MassDiff SpecMZ SpecCharge FileScanUniqueID NumberHits Compound_Name Ion_Source Instrument Compound_Source PI Data_Collector Adduct Precursor_MZ ExactMass Charge CAS_Number Pubmed_ID Smiles INCHI INCHI_AUX Library_Class IonMode Organism LibMZ UpdateWorkflowName LibraryQualityString tags molecular_formula InChIKey InChIKey-Planar superclass class subclass npclassifier_superclass npclassifier_class npclassifier_pathway library_usi CCMSLIB00003137038 1 mgf_files/655_iprm-PASEF_MSMS.mgf GNPS-NIST14-MATCHES.mgf 0.957803 1430.22 0 9.78011 9 0.00640869 655.272 0 temp/655_iprm-PASEF_MSMS.mgf1 20 Spectral Match to Coproporphyrin I from NIST14 ESI IT-FT/ion trap with FTMS Isolated Data from Pieter C. Dorrestein, Jacob G. Malone, Timothy H. Mauchline Data deposited by ddnguyen M+H 655.278 0.0 1 531146 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 655.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137038 CCMSLIB00004679294 1 mgf_files/655_iprm-PASEF_MSMS.mgf GNPS-LIBRARY.mgf 0.934091 1430.22 0 414.666 9 0.271606 655.272 0 temp/655_iprm-PASEF_MSMS.mgf1 20 coproporphyrin I LC-ESI Ion Trap Commercial Laura Sanchez Jessica Cleary M+H 655.0 0.0 1 69477-27-6 68271 CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CCC(=O)O)C)C(=C4C)CCC(=O)O)C(=C3C)CCC(=O)O)CCC(=O)O InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48) 3 Positive GNPS-LIBRARY 655.0 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C36H38N4O8 VCCUOZSDXVZCSK-UHFFFAOYSA-N VCCUOZSDXVZCSK Organoheterocyclic compounds Tetrapyrroles and derivatives Porphyrins Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004679294 CCMSLIB00003138598 1 mgf_files/655_iprm-PASEF_MSMS.mgf GNPS-NIST14-MATCHES.mgf 0.918307 1430.22 0 163341.0 8 92.0046 655.272 0 temp/655_iprm-PASEF_MSMS.mgf1 20 Spectral Match to Protoporphyrin IX from NIST14 ESI Ion Trap Isolated Data from Pieter C. Dorrestein, Jacob G. Malone, Timothy H. Mauchline Data deposited by ddnguyen M+H 563.267 562.258 1 553128 N/A CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42) N/A 3 Positive GNPS-NIST14-MATCHES 563.267 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C34H34N4O4 ZCFFYALKHPIRKJ-UHFFFAOYSA-N ZCFFYALKHPIRKJ Organoheterocyclic compounds Tetrapyrroles and derivatives Porphyrins Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138598 CCMSLIB00000072098 1 mgf_files/655_iprm-PASEF_MSMS.mgf GNPS-LIBRARY.mgf 0.913132 1430.22 0 3.63263 9 0.00238037 655.272 0 temp/655_iprm-PASEF_MSMS.mgf1 20 Coproporphyrin I or III DI-ESI LTQ-FT-ICR Crude Dorrestein J Watrous M+H 655.274 0.0 1 N/A N/A N/A N/A N/A 3 Positive GNPS-LIBRARY 655.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000072098 CCMSLIB00003136311 1 mgf_files/655_iprm-PASEF_MSMS.mgf GNPS-NIST14-MATCHES.mgf 0.907513 1430.22 0 281753.0 6 144.041 655.272 0 temp/655_iprm-PASEF_MSMS.mgf1 20 Spectral Match to Deuteroporphyrin IX from NIST14 ESI HCD Isolated Data from M.T. Pupo Data deposited by amcaraballor M+H 511.231 0.0 1 448657 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 511.231 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136311 CCMSLIB00003139677 1 mgf_files/655_iprm-PASEF_MSMS.mgf GNPS-NIST14-MATCHES.mgf 0.891945 1430.22 0 163370.0 8 92.0186 655.272 0 temp/655_iprm-PASEF_MSMS.mgf1 20 Spectral Match to Protoporphyrin IX from NIST14 ESI qTof Isolated Data from Pieter C. Dorrestein, Jacob G. Malone, Timothy H. Mauchline Data deposited by ddnguyen M+H 563.253 562.258 1 553128 N/A CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42) N/A 3 Positive GNPS-NIST14-MATCHES 563.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C34H34N4O4 ZCFFYALKHPIRKJ-UHFFFAOYSA-N ZCFFYALKHPIRKJ Organoheterocyclic compounds Tetrapyrroles and derivatives Porphyrins Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139677 CCMSLIB00003138722 1 mgf_files/655_iprm-PASEF_MSMS.mgf GNPS-NIST14-MATCHES.mgf 0.890151 1430.22 0 9.78011 8 0.00640869 655.272 0 temp/655_iprm-PASEF_MSMS.mgf1 20 Spectral Match to Coproporphyrin III from NIST14 ESI HCD Isolated Data from Pieter C. Dorrestein, Jacob G. Malone, Timothy H. Mauchline Data deposited by ddnguyen M+H 655.278 0.0 1 14643664 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 655.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138722 CCMSLIB00004679292 1 mgf_files/655_iprm-PASEF_MSMS.mgf GNPS-LIBRARY.mgf 0.879402 1430.22 0 109.271 8 0.0715942 655.272 0 temp/655_iprm-PASEF_MSMS.mgf1 20 coproporphyrin I LC-ESI Ion Trap Commercial Laura Sanchez Jessica Cleary M+H 655.2 0.0 1 69477-27-6 68271 CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CCC(=O)O)C)C(=C4C)CCC(=O)O)C(=C3C)CCC(=O)O)CCC(=O)O InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48) 3 Positive GNPS-LIBRARY 655.2 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C36H38N4O8 VCCUOZSDXVZCSK-UHFFFAOYSA-N VCCUOZSDXVZCSK Organoheterocyclic compounds Tetrapyrroles and derivatives Porphyrins Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004679292 CCMSLIB00003134696 1 mgf_files/655_iprm-PASEF_MSMS.mgf GNPS-NIST14-MATCHES.mgf 0.871435 1430.22 0 2.42177 7 0.00158691 655.272 0 temp/655_iprm-PASEF_MSMS.mgf1 20 Spectral Match to Coproporphyrin I from NIST14 ESI qTof Isolated Data from M.T. Pupo Data deposited by amcaraballor M+H 655.27 654.269 1 531146 N/A CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CCC(=O)O)C)C(=C4C)CCC(=O)O)C(=C3C)CCC(=O)O)CCC(=O)O InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48) N/A 3 Positive GNPS-NIST14-MATCHES 655.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C36H38N4O8 VCCUOZSDXVZCSK-UHFFFAOYSA-N VCCUOZSDXVZCSK Organoheterocyclic compounds Tetrapyrroles and derivatives Porphyrins Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134696 CCMSLIB00003137840 1 mgf_files/655_iprm-PASEF_MSMS.mgf GNPS-NIST14-MATCHES.mgf 0.842988 1430.22 0 6.70638 7 0.00439453 655.272 0 temp/655_iprm-PASEF_MSMS.mgf1 20 Spectral Match to Coproporphyrin III from NIST14 ESI Ion Trap Isolated Data from Lixin Zhang Data deposited by liuxueting_cn M+H 655.276 654.269 1 14643664 N/A CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48) N/A 3 Positive GNPS-NIST14-MATCHES 655.276 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C36H38N4O8 XNBNKCLBGTWWSD-UHFFFAOYSA-N XNBNKCLBGTWWSD Organoheterocyclic compounds Tetrapyrroles and derivatives Porphyrins Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137840 CCMSLIB00003139473 1 mgf_files/655_iprm-PASEF_MSMS.mgf GNPS-NIST14-MATCHES.mgf 0.826438 1430.22 0 63407.3 8 39.0716 655.272 0 temp/655_iprm-PASEF_MSMS.mgf1 20 Spectral Match to Hemin cation from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by richardhsu Cat 616.2 0.0 1 752166395 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 616.2 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139473 CCMSLIB00003140013 1 mgf_files/655_iprm-PASEF_MSMS.mgf GNPS-NIST14-MATCHES.mgf 0.826373 1430.22 0 281803.0 8 144.061 655.272 0 temp/655_iprm-PASEF_MSMS.mgf1 20 Spectral Match to Deuteroporphyrin IX from NIST14 ESI qTof Isolated Data from Brigid Boland Data deposited by fevargas M+H 511.211 510.227 1 448657 N/A CC1=CC2=CC3=C(C=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C InChI=1S/C30H30N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14,31-32H,5-8H2,1-4H3,(H,35,36)(H,37,38) N/A 3 Positive GNPS-NIST14-MATCHES 511.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H30N4O4 VAJVGAQAYOAJQI-UHFFFAOYSA-N VAJVGAQAYOAJQI Organoheterocyclic compounds Tetrapyrroles and derivatives Porphyrins Tryptophan alkaloids Carboline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140013 CCMSLIB00000072099 1 mgf_files/655_iprm-PASEF_MSMS.mgf GNPS-LIBRARY.mgf 0.821104 1430.22 0 9.78011 8 0.00640869 655.272 0 temp/655_iprm-PASEF_MSMS.mgf1 20 Coproporphyrin I DI-ESI LTQ-FT-ICR Standard Dorrestein J Watrous M+H 655.278 0.0 1 N/A N/A N/A N/A N/A 1 Positive GNPS-LIBRARY 655.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000072099 CCMSLIB00000072097 1 mgf_files/655_iprm-PASEF_MSMS.mgf GNPS-LIBRARY.mgf 0.815477 1430.22 0 9.78011 8 0.00640869 655.272 0 temp/655_iprm-PASEF_MSMS.mgf1 20 Coproporphyrin III DI-ESI LTQ-FT-ICR Standard Dorrestein J Watrous M+H 655.278 0.0 1 N/A N/A N/A N/A N/A 1 Positive GNPS-LIBRARY 655.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000072097 CCMSLIB00003139157 1 mgf_files/655_iprm-PASEF_MSMS.mgf GNPS-NIST14-MATCHES.mgf 0.81423 1430.22 0 63448.7 9 39.0956 655.272 0 temp/655_iprm-PASEF_MSMS.mgf1 20 Spectral Match to Hemin cation from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan Cat 616.176 0.0 1 752166395 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 616.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139157 CCMSLIB00003139451 1 mgf_files/655_iprm-PASEF_MSMS.mgf GNPS-NIST14-MATCHES.mgf 0.801407 1430.22 0 63407.3 6 39.0716 655.272 0 temp/655_iprm-PASEF_MSMS.mgf1 20 Spectral Match to Hemin cation from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by richardhsu Cat 616.2 0.0 1 752166395 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 616.2 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139451 CCMSLIB00000072119 1 mgf_files/655_iprm-PASEF_MSMS.mgf GNPS-LIBRARY.mgf 0.785405 1430.22 0 63440.1 6 39.0906 655.272 0 temp/655_iprm-PASEF_MSMS.mgf1 20 Heme B / Porphyrin DI-ESI LTQ-FT-ICR Crude Dorrestein J Watrous M+H 616.181 0.0 1 N/A N/A N/A N/A N/A 3 Positive GNPS-LIBRARY 616.181 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000072119 CCMSLIB00003136051 1 mgf_files/655_iprm-PASEF_MSMS.mgf GNPS-NIST14-MATCHES.mgf 0.779771 1430.22 0 63447.0 8 39.0946 655.272 0 temp/655_iprm-PASEF_MSMS.mgf1 20 Spectral Match to Hemin cation from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan Cat 616.177 0.0 1 752166395 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 616.177 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136051 CCMSLIB00003139494 1 mgf_files/655_iprm-PASEF_MSMS.mgf GNPS-NIST14-MATCHES.mgf 0.777154 1430.22 0 63407.3 5 39.0716 655.272 0 temp/655_iprm-PASEF_MSMS.mgf1 20 Spectral Match to Hemin cation from NIST14 ESI QqQ Isolated Data from Pieter C Dorrestein Data deposited by richardhsu Cat 616.2 0.0 1 752166395 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 616.2 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139494 CCMSLIB00012716496 1 mgf_files/425_iprm-PASEF_MSMS.mgf GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0.765252 988.467 0 880702.0 6 199.144 425.263 0 temp/425_iprm-PASEF_MSMS.mgf1 20 Candidate Histidine-C4:0 (delta mass:70.0419) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 226.119 226.119 0 N/A N/A N/A N/A N/A 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 226.119 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012716496 CCMSLIB00000072235 1 mgf_files/655_iprm-PASEF_MSMS.mgf GNPS-LIBRARY.mgf 0.758242 1430.22 0 163347.0 7 92.0076 655.272 0 temp/655_iprm-PASEF_MSMS.mgf1 20 Protoporphyrin IX DI-ESI LTQ-FT-ICR Standard Dorrestein J Watrous M+H 563.264 0.0 1 N/A N/A N/A N/A N/A 1 Positive GNPS-LIBRARY 563.264 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000072235 CCMSLIB00012824776 1 mgf_files/425_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.755134 988.467 0 261315.0 7 88.1045 425.263 0 temp/425_iprm-PASEF_MSMS.mgf1 20 Z3135423784 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 337.158 336.151 1 N/A N/A CS(=O)(=O)c1ccccc1CCNC(=O)[C@]12CCC[C@H]1NCC2 InChI=1S/C17H24N2O3S/c1-23(21,22)14-6-3-2-5-13(14)8-11-19-16(20)17-9-4-7-15(17)18-12-10-17/h2-3,5-6,15,18H,4,7-12H2,1H3,(H,19,20)/t15-,17+/m1/s1 HYOUDPCFRUCOCX-WBVHZDCISA-N 1 Positive MSNLIB-POSITIVE 337.158 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H24N2O3S HYOUDPCFRUCOCX-WBVHZDCISA-N HYOUDPCFRUCOCX N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012824776 CCMSLIB00012347567 1 mgf_files/425_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.749863 988.467 0 749267.0 6 182.154 425.263 0 temp/425_iprm-PASEF_MSMS.mgf1 20 Ser-His ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 243.109 242.102 1 N/A N/A N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O InChI=1S/C9H14N4O4/c10-6(3-14)8(15)13-7(9(16)17)1-5-2-11-4-12-5/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)/t6-,7-/m0/s1 YZMPDHTZJJCGEI-BQBZGAKWSA-N 1 Positive MSNLIB-POSITIVE 243.109 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H14N4O4 YZMPDHTZJJCGEI-BQBZGAKWSA-N YZMPDHTZJJCGEI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012347567 CCMSLIB00012824770 1 mgf_files/425_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.744028 988.467 0 261315.0 7 88.1045 425.263 0 temp/425_iprm-PASEF_MSMS.mgf1 20 Z3135423784 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 337.158 336.151 1 N/A N/A CS(=O)(=O)c1ccccc1CCNC(=O)[C@]12CCC[C@H]1NCC2 InChI=1S/C17H24N2O3S/c1-23(21,22)14-6-3-2-5-13(14)8-11-19-16(20)17-9-4-7-15(17)18-12-10-17/h2-3,5-6,15,18H,4,7-12H2,1H3,(H,19,20)/t15-,17+/m1/s1 HYOUDPCFRUCOCX-WBVHZDCISA-N 1 Positive MSNLIB-POSITIVE 337.158 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H24N2O3S HYOUDPCFRUCOCX-WBVHZDCISA-N HYOUDPCFRUCOCX N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012824770 CCMSLIB00012347566 1 mgf_files/425_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.710301 988.467 0 749267.0 5 182.154 425.263 0 temp/425_iprm-PASEF_MSMS.mgf1 20 Ser-His ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 243.109 242.102 1 N/A N/A N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O InChI=1S/C9H14N4O4/c10-6(3-14)8(15)13-7(9(16)17)1-5-2-11-4-12-5/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)/t6-,7-/m0/s1 YZMPDHTZJJCGEI-BQBZGAKWSA-N 1 Positive MSNLIB-POSITIVE 243.109 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H14N4O4 YZMPDHTZJJCGEI-BQBZGAKWSA-N YZMPDHTZJJCGEI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012347566 CCMSLIB00013058603 1 mgf_files/428_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.702324 1337.58 0 321226.0 5 104.121 428.259 0 temp/428_iprm-PASEF_MSMS.mgf1 13 gliclazide ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 324.138 323.13 1 N/A N/A Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1 InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) BOVGTQGAOIONJV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 324.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21N3O3S BOVGTQGAOIONJV-UHFFFAOYSA-N BOVGTQGAOIONJV Benzenoids Benzene and substituted derivatives Benzenesulfonamides Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013058603 CCMSLIB00000853450 1 mgf_files/428_iprm-PASEF_MSMS.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.701498 1337.58 0 119194.0 5 57.9536 428.259 0 temp/428_iprm-PASEF_MSMS.mgf1 13 NCGC00381190-01_C27H29N5O5_ LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M-H2O+H 486.213 503.217 1 n/a n/a CC(C)C1(O)NC(=O)C(CC2(O)C3NC(C)(C)C(=O)N3C4=C2C=CC=C4)N\5C(=O)C6=CC=CC=C6\N=C15 InChI=1S/C27H29N5O5/c1-14(2)27(37)23-28-17-11-7-5-9-15(17)21(34)31(23)19(20(33)29-27)13-26(36)16-10-6-8-12-18(16)32-22(26)30-25(3,4)24(32)35/h5-12,14,19,22,30,36-37H,13H2,1-4H3,(H,29,33) N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 486.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H29N5O5 ZCTHXQVUJKDGDA-UHFFFAOYSA-N ZCTHXQVUJKDGDA Organoheterocyclic compounds Diazanaphthalenes Benzodiazines Anthranilic acid alkaloids Quinazoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853450 CCMSLIB00013058590 1 mgf_files/428_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.701459 1337.58 0 321226.0 5 104.121 428.259 0 temp/428_iprm-PASEF_MSMS.mgf1 13 gliclazide ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 324.138 323.13 1 N/A N/A Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1 InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) BOVGTQGAOIONJV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 324.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21N3O3S BOVGTQGAOIONJV-UHFFFAOYSA-N BOVGTQGAOIONJV Benzenoids Benzene and substituted derivatives Benzenesulfonamides Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013058590 CCMSLIB00012824778 1 mgf_files/425_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.695798 988.467 0 261315.0 7 88.1045 425.263 0 temp/425_iprm-PASEF_MSMS.mgf1 20 Z3135423784 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 337.158 336.151 1 N/A N/A CS(=O)(=O)c1ccccc1CCNC(=O)[C@]12CCC[C@H]1NCC2 InChI=1S/C17H24N2O3S/c1-23(21,22)14-6-3-2-5-13(14)8-11-19-16(20)17-9-4-7-15(17)18-12-10-17/h2-3,5-6,15,18H,4,7-12H2,1H3,(H,19,20)/t15-,17+/m1/s1 HYOUDPCFRUCOCX-WBVHZDCISA-N 1 Positive MSNLIB-POSITIVE 337.158 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H24N2O3S HYOUDPCFRUCOCX-WBVHZDCISA-N HYOUDPCFRUCOCX N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012824778 CCMSLIB00012824772 1 mgf_files/425_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.695696 988.467 0 261315.0 7 88.1045 425.263 0 temp/425_iprm-PASEF_MSMS.mgf1 20 Z3135423784 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 337.158 336.151 1 N/A N/A CS(=O)(=O)c1ccccc1CCNC(=O)[C@]12CCC[C@H]1NCC2 InChI=1S/C17H24N2O3S/c1-23(21,22)14-6-3-2-5-13(14)8-11-19-16(20)17-9-4-7-15(17)18-12-10-17/h2-3,5-6,15,18H,4,7-12H2,1H3,(H,19,20)/t15-,17+/m1/s1 HYOUDPCFRUCOCX-WBVHZDCISA-N 1 Positive MSNLIB-POSITIVE 337.158 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H24N2O3S HYOUDPCFRUCOCX-WBVHZDCISA-N HYOUDPCFRUCOCX N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012824772 CCMSLIB00012347562 1 mgf_files/425_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.695646 988.467 0 749267.0 5 182.154 425.263 0 temp/425_iprm-PASEF_MSMS.mgf1 20 Ser-His ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 243.109 242.102 1 N/A N/A N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O InChI=1S/C9H14N4O4/c10-6(3-14)8(15)13-7(9(16)17)1-5-2-11-4-12-5/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)/t6-,7-/m0/s1 YZMPDHTZJJCGEI-BQBZGAKWSA-N 1 Positive MSNLIB-POSITIVE 243.109 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H14N4O4 YZMPDHTZJJCGEI-BQBZGAKWSA-N YZMPDHTZJJCGEI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012347562 CCMSLIB00012716591 1 mgf_files/425_iprm-PASEF_MSMS.mgf GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0.689215 988.467 0 673274.0 5 171.113 425.263 0 temp/425_iprm-PASEF_MSMS.mgf1 20 Candidate Histidine-C6:0 (delta mass:98.0729) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.15 254.15 0 N/A N/A N/A N/A N/A 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.15 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012716591 CCMSLIB00011435281 1 mgf_files/428_iprm-PASEF_MSMS.mgf ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0.676238 1337.58 0 153399.0 6 56.9574 428.259 0 temp/428_iprm-PASEF_MSMS.mgf1 13 Arg-C13:0 ESI Orbitrap Commercial Dorrestein Ipsita M+H 371.302 370.294 1 N/A N/A CCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O InChI=1S/C19H38N4O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(24)23-16(18(25)26)13-12-15-22-19(20)21/h16H,2-15H2,1H3,(H,23,24)(H,25,26)(H4,20,21,22) N/A 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 371.302 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H38N4O3 SIJDMRBTZJBUEV-UHFFFAOYSA-N SIJDMRBTZJBUEV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011435281 CCMSLIB00012805038 1 mgf_files/425_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.662319 988.467 0 465482.0 5 135.077 425.263 0 temp/425_iprm-PASEF_MSMS.mgf1 20 Z2827127797 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 290.186 289.179 1 N/A N/A COc1nccc(CCNC(=O)[C@]23CCC[C@H]2NCC3)c1 InChI=1S/C16H23N3O2/c1-21-14-11-12(4-8-18-14)5-9-19-15(20)16-6-2-3-13(16)17-10-7-16/h4,8,11,13,17H,2-3,5-7,9-10H2,1H3,(H,19,20)/t13-,16+/m1/s1 NRZBHTBAQWBSOM-CJNGLKHVSA-N 1 Positive MSNLIB-POSITIVE 290.186 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H23N3O2 NRZBHTBAQWBSOM-CJNGLKHVSA-N NRZBHTBAQWBSOM N/A N/A N/A Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012805038 CCMSLIB00012716595 1 mgf_files/425_iprm-PASEF_MSMS.mgf GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0.658599 988.467 0 673261.0 5 171.111 425.263 0 temp/425_iprm-PASEF_MSMS.mgf1 20 Candidate Histidine-C6:0 (delta mass:98.0747) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 254.152 254.152 0 N/A N/A N/A N/A N/A 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 254.152 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012716595 CCMSLIB00013058573 1 mgf_files/428_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.640004 1337.58 0 321226.0 5 104.121 428.259 0 temp/428_iprm-PASEF_MSMS.mgf1 13 gliclazide ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 324.138 323.13 1 N/A N/A Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1 InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) BOVGTQGAOIONJV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 324.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21N3O3S BOVGTQGAOIONJV-UHFFFAOYSA-N BOVGTQGAOIONJV Benzenoids Benzene and substituted derivatives Benzenesulfonamides Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013058573 CCMSLIB00003134534 1 mgf_files/425_iprm-PASEF_MSMS.mgf GNPS-NIST14-MATCHES.mgf 0.639247 988.467 0 242891.0 5 83.1065 425.263 0 temp/425_iprm-PASEF_MSMS.mgf1 20 Spectral Match to His Trp from METLIN LC-ESI LC-ESI-QTOF Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 342.156 0.0 1 N/A N/A N/A N/A N/A 3 Positive-20eV GNPS-NIST14-MATCHES 342.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134534 CCMSLIB00006116918 1 mgf_files/428_iprm-PASEF_MSMS.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.634091 1337.58 0 321226.0 5 104.121 428.259 0 temp/428_iprm-PASEF_MSMS.mgf1 13 Gliclazide - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 324.138 0.0 1 N/A Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 324.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21N3O3S BOVGTQGAOIONJV-UHFFFAOYSA-N BOVGTQGAOIONJV Benzenoids Benzene and substituted derivatives Benzenesulfonamides Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116918 CCMSLIB00006116922 1 mgf_files/428_iprm-PASEF_MSMS.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.633833 1337.58 0 321226.0 5 104.121 428.259 0 temp/428_iprm-PASEF_MSMS.mgf1 13 Gliclazide - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 324.138 0.0 1 N/A Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 324.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21N3O3S BOVGTQGAOIONJV-UHFFFAOYSA-N BOVGTQGAOIONJV Benzenoids Benzene and substituted derivatives Benzenesulfonamides Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116922 CCMSLIB00003139653 1 mgf_files/425_iprm-PASEF_MSMS.mgf GNPS-NIST14-MATCHES.mgf 0.632234 988.467 0 666748.0 5 170.118 425.263 0 temp/425_iprm-PASEF_MSMS.mgf1 20 Spectral Match to His-Val from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 255.145 0.0 1 N/A N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 255.145 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139653 CCMSLIB00006116920 1 mgf_files/428_iprm-PASEF_MSMS.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.627513 1337.58 0 321226.0 5 104.121 428.259 0 temp/428_iprm-PASEF_MSMS.mgf1 13 Gliclazide - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 324.138 0.0 1 N/A Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 324.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21N3O3S BOVGTQGAOIONJV-UHFFFAOYSA-N BOVGTQGAOIONJV Benzenoids Benzene and substituted derivatives Benzenesulfonamides Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116920 CCMSLIB00012824767 1 mgf_files/425_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.627089 988.467 0 261315.0 5 88.1045 425.263 0 temp/425_iprm-PASEF_MSMS.mgf1 20 Z3135423784 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 337.158 336.151 1 N/A N/A CS(=O)(=O)c1ccccc1CCNC(=O)[C@]12CCC[C@H]1NCC2 InChI=1S/C17H24N2O3S/c1-23(21,22)14-6-3-2-5-13(14)8-11-19-16(20)17-9-4-7-15(17)18-12-10-17/h2-3,5-6,15,18H,4,7-12H2,1H3,(H,19,20)/t15-,17+/m1/s1 HYOUDPCFRUCOCX-WBVHZDCISA-N 1 Positive MSNLIB-POSITIVE 337.158 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H24N2O3S HYOUDPCFRUCOCX-WBVHZDCISA-N HYOUDPCFRUCOCX N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012824767 CCMSLIB00012850573 1 mgf_files/425_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.62565 988.467 0 591510.0 5 158.056 425.263 0 temp/425_iprm-PASEF_MSMS.mgf1 20 N-[(cyclohex-1-en-1-yl)methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxamide ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 267.207 266.199 1 N/A N/A CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O InChI=1S/C15H26N2O2/c1-15(2)11-17(9-8-13(15)18)14(19)16-10-12-6-4-3-5-7-12/h6,13,18H,3-5,7-11H2,1-2H3,(H,16,19) VZAPNYPHGGVTSG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 267.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H26N2O2 VZAPNYPHGGVTSG-UHFFFAOYSA-N VZAPNYPHGGVTSG N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012850573 CCMSLIB00012843920 1 mgf_files/425_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.621025 988.467 0 534125.0 5 148.061 425.263 0 temp/425_iprm-PASEF_MSMS.mgf1 20 Z3135431302 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 277.202 276.195 1 N/A N/A Cc1cc(CCNC(=O)[C@]23CCC[C@H]2NCC3)nn1C InChI=1S/C15H24N4O/c1-11-10-12(18-19(11)2)5-8-17-14(20)15-6-3-4-13(15)16-9-7-15/h10,13,16H,3-9H2,1-2H3,(H,17,20)/t13-,15+/m1/s1 XWYLUOVECIPRGF-HIFRSBDPSA-N 1 Positive MSNLIB-POSITIVE 277.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H24N4O XWYLUOVECIPRGF-HIFRSBDPSA-N XWYLUOVECIPRGF N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012843920 CCMSLIB00006116939 1 mgf_files/428_iprm-PASEF_MSMS.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.618243 1337.58 0 321226.0 5 104.121 428.259 0 temp/428_iprm-PASEF_MSMS.mgf1 13 Gliclazide - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 324.138 0.0 1 N/A Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 324.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21N3O3S BOVGTQGAOIONJV-UHFFFAOYSA-N BOVGTQGAOIONJV N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116939 CCMSLIB00003137352 1 mgf_files/425_iprm-PASEF_MSMS.mgf GNPS-NIST14-MATCHES.mgf 0.616949 988.467 0 242891.0 5 83.1065 425.263 0 temp/425_iprm-PASEF_MSMS.mgf1 20 Spectral Match to His-Trp from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 342.156 0.0 1 N/A N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 342.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137352 CCMSLIB00012843914 1 mgf_files/425_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.616337 988.467 0 534125.0 5 148.061 425.263 0 temp/425_iprm-PASEF_MSMS.mgf1 20 Z3135431302 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 277.202 276.195 1 N/A N/A Cc1cc(CCNC(=O)[C@]23CCC[C@H]2NCC3)nn1C InChI=1S/C15H24N4O/c1-11-10-12(18-19(11)2)5-8-17-14(20)15-6-3-4-13(15)16-9-7-15/h10,13,16H,3-9H2,1-2H3,(H,17,20)/t13-,15+/m1/s1 XWYLUOVECIPRGF-HIFRSBDPSA-N 1 Positive MSNLIB-POSITIVE 277.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H24N4O XWYLUOVECIPRGF-HIFRSBDPSA-N XWYLUOVECIPRGF N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012843914 CCMSLIB00012717660 1 mgf_files/428_iprm-PASEF_MSMS.mgf GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0.615536 1337.58 0 153399.0 6 56.9574 428.259 0 temp/428_iprm-PASEF_MSMS.mgf1 13 Candidate Arginine-C13:0 (delta mass:196.1826) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 371.302 371.302 0 N/A N/A N/A N/A N/A 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 371.302 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012717660 CCMSLIB00006116916 1 mgf_files/428_iprm-PASEF_MSMS.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.615021 1337.58 0 321226.0 5 104.121 428.259 0 temp/428_iprm-PASEF_MSMS.mgf1 13 Gliclazide - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 324.138 0.0 1 N/A Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 324.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21N3O3S BOVGTQGAOIONJV-UHFFFAOYSA-N BOVGTQGAOIONJV N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116916 CCMSLIB00003135581 1 mgf_files/529_iprm-PASEF_MSMS.mgf GNPS-NIST14-MATCHES.mgf 0.611959 261.942 0 325886.0 7 130.105 529.341 0 temp/529_iprm-PASEF_MSMS.mgf1 2 Spectral Match to PyroGlu-Ile-Arg from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.236 398.228 1 N/A N/A CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1CCC(=O)N1 InChI=1S/C17H30N6O5/c1-3-9(2)13(23-14(25)10-6-7-12(24)21-10)15(26)22-11(16(27)28)5-4-8-20-17(18)19/h9-11,13H,3-8H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)(H,27,28)(H4,18,19,20) N/A 3 Positive GNPS-NIST14-MATCHES 399.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H30N6O5 ZXOFAKATRUWOBW-UHFFFAOYSA-N ZXOFAKATRUWOBW Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides|Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135581 CCMSLIB00012347560 1 mgf_files/425_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.607509 988.467 0 749267.0 5 182.154 425.263 0 temp/425_iprm-PASEF_MSMS.mgf1 20 Ser-His ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 243.109 242.102 1 N/A N/A N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O InChI=1S/C9H14N4O4/c10-6(3-14)8(15)13-7(9(16)17)1-5-2-11-4-12-5/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)/t6-,7-/m0/s1 YZMPDHTZJJCGEI-BQBZGAKWSA-N 1 Positive MSNLIB-POSITIVE 243.109 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H14N4O4 YZMPDHTZJJCGEI-BQBZGAKWSA-N YZMPDHTZJJCGEI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012347560 CCMSLIB00012850571 1 mgf_files/425_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.607093 988.467 0 591510.0 5 158.056 425.263 0 temp/425_iprm-PASEF_MSMS.mgf1 20 N-[(cyclohex-1-en-1-yl)methyl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxamide ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 267.207 266.199 1 N/A N/A CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O InChI=1S/C15H26N2O2/c1-15(2)11-17(9-8-13(15)18)14(19)16-10-12-6-4-3-5-7-12/h6,13,18H,3-5,7-11H2,1-2H3,(H,16,19) VZAPNYPHGGVTSG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 267.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H26N2O2 VZAPNYPHGGVTSG-UHFFFAOYSA-N VZAPNYPHGGVTSG N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012850571 CCMSLIB00006116915 1 mgf_files/428_iprm-PASEF_MSMS.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.606555 1337.58 0 321226.0 5 104.121 428.259 0 temp/428_iprm-PASEF_MSMS.mgf1 13 Gliclazide - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 324.138 0.0 1 N/A Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 324.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21N3O3S BOVGTQGAOIONJV-UHFFFAOYSA-N BOVGTQGAOIONJV N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116915 CCMSLIB00012321206 1 mgf_files/417_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.605269 487.507 0 81303.8 5 37.0134 418.235 0 temp/417_iprm-PASEF_MSMS.mgf1 2 Tenovin-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 455.248 454.24 1 N/A N/A CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 InChI=1S/C25H34N4O2S/c1-25(2,3)19-11-9-18(10-12-19)23(31)28-24(32)27-21-15-13-20(14-16-21)26-22(30)8-6-7-17-29(4)5/h9-16H,6-8,17H2,1-5H3,(H,26,30)(H2,27,28,31,32) BVJSXSQRIUSRCO-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 455.248 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H34N4O2S BVJSXSQRIUSRCO-UHFFFAOYSA-N BVJSXSQRIUSRCO N/A N/A N/A Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012321206 CCMSLIB00013058577 1 mgf_files/428_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.603385 1337.58 0 321226.0 5 104.121 428.259 0 temp/428_iprm-PASEF_MSMS.mgf1 13 gliclazide ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 324.138 323.13 1 N/A N/A Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1 InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) BOVGTQGAOIONJV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 324.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21N3O3S BOVGTQGAOIONJV-UHFFFAOYSA-N BOVGTQGAOIONJV N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013058577 CCMSLIB00012813326 1 mgf_files/417_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.601429 487.507 0 244298.0 5 82.1136 418.235 0 temp/417_iprm-PASEF_MSMS.mgf1 2 Z2065942225 ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 336.121 335.113 1 N/A N/A O=C(C(O)c1cc(C(F)(F)F)ccc1)N1CCc2ccccc2C1 InChI=1S/C18H16F3NO2/c19-18(20,21)15-7-3-6-13(10-15)16(23)17(24)22-9-8-12-4-1-2-5-14(12)11-22/h1-7,10,16,23H,8-9,11H2 AXICZLMRLHPVAV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 336.121 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H16F3NO2 AXICZLMRLHPVAV-UHFFFAOYSA-N AXICZLMRLHPVAV N/A N/A N/A Tyrosine alkaloids Isoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012813326 CCMSLIB00012394731 1 mgf_files/529_iprm-PASEF_MSMS.mgf MSNLIB-NEGATIVE.mgf 0.600403 261.942 0 224718.0 5 97.1265 529.341 0 temp/529_iprm-PASEF_MSMS.mgf1 2 4-[5-(1-anilinocyclohexyl)tetrazol-1-yl]-N'-propanoylbenzohydrazide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M-H]- 432.215 433.223 1 N/A N/A CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1 InChI=1S/C23H27N7O2/c1-2-20(31)25-26-21(32)17-11-13-19(14-12-17)30-22(27-28-29-30)23(15-7-4-8-16-23)24-18-9-5-3-6-10-18/h3,5-6,9-14,24H,2,4,7-8,15-16H2,1H3,(H,25,31)(H,26,32) FIMDMSOGMMSESC-UHFFFAOYSA-N 1 Negative MSNLIB-NEGATIVE 432.215 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H27N7O2 FIMDMSOGMMSESC-UHFFFAOYSA-N FIMDMSOGMMSESC N/A N/A N/A Anthranilic acid alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012394731 nf_output/MONA.mgf.tsv0000644000000000000000000000000114770630375013642 0ustar rootroot nf_output/GNPS-IOBA-NHC.mgf.tsv0000644000000000000000000000000114770630370014770 0ustar rootroot nf_output/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf.tsv0000644000000000000000000000000114770630370020320 0ustar rootroot nf_output/GNPS-NIST14-MATCHES.mgf.tsv0000644000000000000000000000000114770630364015657 0ustar rootroot nf_output/ECRFS_DB.mgf.tsv0000644000000000000000000000000114770630363014314 0ustar rootroot nf_output/GNPS-NUTRI-METAB-FEM-POS.mgf.tsv0000644000000000000000000000000114770630370016443 0ustar rootroot nf_output/GNPS-NIH-CLINICALCOLLECTION1.mgf.tsv0000644000000000000000000000000114770630370017077 0ustar rootroot nf_output/UM-NPDC.mgf.tsv0000644000000000000000000000000114770630364014151 0ustar rootroot nf_output/LDB_POSITIVE.mgf.tsv0000644000000000000000000000000114770630370015026 0ustar rootroot nf_output/XANTHONES-DB.mgf.tsv0000644000000000000000000000000114770630356014741 0ustar rootroot nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf.tsv0000644000000000000000000000000114770630370022156 0ustar rootroot nf_output/BERKELEY-LAB.mgf.tsv0000644000000000000000000000000114770630370014701 0ustar rootroot nf_output/AASDB.mgf.tsv0000644000000000000000000000000114770630363013717 0ustar rootroot nf_output/merged_results_with_gnps_top1.tsv0000644000000000000000000000721314770631253020421 0ustar rootrootSpectrumID #Scan# SpectrumFile LibraryName MQScore TIC_Query RT_Query MZErrorPPM SharedPeaks MassDiff SpecMZ SpecCharge FileScanUniqueID NumberHits Compound_Name Ion_Source Instrument Compound_Source PI Data_Collector Adduct Precursor_MZ ExactMass Charge CAS_Number Pubmed_ID Smiles INCHI INCHI_AUX Library_Class IonMode Organism LibMZ UpdateWorkflowName LibraryQualityString tags molecular_formula InChIKey InChIKey-Planar superclass class subclass npclassifier_superclass npclassifier_class npclassifier_pathway library_usi CCMSLIB00003137038 1 mgf_files/655_iprm-PASEF_MSMS.mgf GNPS-NIST14-MATCHES.mgf 0.957803 1430.22 0 9.78011 9 0.00640869 655.272 0 temp/655_iprm-PASEF_MSMS.mgf1 20 Spectral Match to Coproporphyrin I from NIST14 ESI IT-FT/ion trap with FTMS Isolated Data from Pieter C. Dorrestein, Jacob G. Malone, Timothy H. Mauchline Data deposited by ddnguyen M+H 655.278 0.0 1 531146 3 Positive GNPS-NIST14-MATCHES 655.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137038 CCMSLIB00012716496 1 mgf_files/425_iprm-PASEF_MSMS.mgf GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0.765252 988.467 0 880702.0 6 199.144 425.263 0 temp/425_iprm-PASEF_MSMS.mgf1 20 Candidate Histidine-C4:0 (delta mass:70.0419) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 226.119 226.119 0 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 226.119 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012716496 CCMSLIB00013058603 1 mgf_files/428_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.702324 1337.58 0 321226.0 5 104.121 428.259 0 temp/428_iprm-PASEF_MSMS.mgf1 13 gliclazide ESI Orbitrap Commercial Tomas Pluskal Corinna Brungs [M+H]+ 324.138 323.13 1 Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1 InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) BOVGTQGAOIONJV-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 324.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21N3O3S BOVGTQGAOIONJV-UHFFFAOYSA-N BOVGTQGAOIONJV Benzenoids Benzene and substituted derivatives Benzenesulfonamides Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013058603 CCMSLIB00003135581 1 mgf_files/529_iprm-PASEF_MSMS.mgf GNPS-NIST14-MATCHES.mgf 0.611959 261.942 0 325886.0 7 130.105 529.341 0 temp/529_iprm-PASEF_MSMS.mgf1 2 Spectral Match to PyroGlu-Ile-Arg from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 399.236 398.228 1 CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1CCC(=O)N1 InChI=1S/C17H30N6O5/c1-3-9(2)13(23-14(25)10-6-7-12(24)21-10)15(26)22-11(16(27)28)5-4-8-20-17(18)19/h9-11,13H,3-8H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)(H,27,28)(H4,18,19,20) 3 Positive GNPS-NIST14-MATCHES 399.236 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H30N6O5 ZXOFAKATRUWOBW-UHFFFAOYSA-N ZXOFAKATRUWOBW Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides|Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135581 CCMSLIB00012321206 1 mgf_files/417_iprm-PASEF_MSMS.mgf MSNLIB-POSITIVE.mgf 0.605269 487.507 0 81303.8 5 37.0134 418.235 0 temp/417_iprm-PASEF_MSMS.mgf1 2 Tenovin-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 455.248 454.24 1 CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 InChI=1S/C25H34N4O2S/c1-25(2,3)19-11-9-18(10-12-19)23(31)28-24(32)27-21-15-13-20(14-16-21)26-22(30)8-6-7-17-29(4)5/h9-16H,6-8,17H2,1-5H3,(H,26,30)(H2,27,28,31,32) BVJSXSQRIUSRCO-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 455.248 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H34N4O2S BVJSXSQRIUSRCO-UHFFFAOYSA-N BVJSXSQRIUSRCO Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012321206 nf_output/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf.tsv0000644000000000000000000000000114770630375017133 0ustar rootroot nf_output/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf.tsv0000644000000000000000000000000114770630371020261 0ustar rootroot nf_output/HMDB.mgf.tsv0000644000000000000000000000000114770630356013621 0ustar rootroot nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf.tsv0000644000000000000000000000000114770630370022116 0ustar rootroot nf_output/GNPS-NUTRI-METAB-FEM-NEG.mgf.tsv0000644000000000000000000000000114770630370016413 0ustar rootroot nf_output/LDB_NEGATIVE.mgf.tsv0000644000000000000000000000000114770630357014773 0ustar rootroot nf_output/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf.tsv0000644000000000000000000000000114770630363017500 0ustar rootroot nf_output/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf.tsv0000644000000000000000000000000114770630370017063 0ustar rootroot nf_output/MSNLIB-POSITIVE.mgf.tsv0000644000000000000000000000000114770630370015327 0ustar rootroot nf_output/IQAMDB.mgf.tsv0000644000000000000000000000000114770630370014040 0ustar rootroot nf_output/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf.tsv0000644000000000000000000000000114770630363017632 0ustar rootroot nf_output/MASSBANKEU.mgf.tsv0000644000000000000000000000000114770630363014536 0ustar rootroot nf_resume_cmd.sh0000644000000000000000000000116414770630345012731 0ustar rootrootnextflow run /app/workflows_user/librarysearch_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/6e2e3794132248aeb2dc6458ba67ea69/job_parameters.yaml -w /data/nf_data/server/nf_work/6e2e3794132248aeb2dc6458ba67ea69 -with-report /data/nf_data/server/nf_tasks/6e2e3794132248aeb2dc6458ba67ea69/job_report.html -with-timeline /data/nf_data/server/nf_tasks/6e2e3794132248aeb2dc6458ba67ea69/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/6e2e3794132248aeb2dc6458ba67ea69/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/6e2e3794132248aeb2dc6458ba67ea69 -c /app/launchserver/nextflow.configsubmission_parameters.yaml0000644000000000000000000000123614770630344015070 0ustar rootrootanalog_search: '1' blink_ionization: positive blink_minpredict: '0.0075' create_time: 2025-03-25 15:35:30 PDT-0700 description: 250325_iPRM_MGF_File_Search_2 filtertostructures: '0' fragment_tolerance: '0.1' inputlibraries: LIBRARYLOCATION/LC/LIBRARY inputspectra: USERUPLOAD/rashephe/Molecular Networking/250323/iPRM_molecular_networking/mgf_files library_min_matched_peaks: '5' library_min_similarity: '0.6' peak_transformation: sqrt pm_tolerance: '0.1' search_algorithm: cos searchtool: gnps task: 6e2e3794132248aeb2dc6458ba67ea69 topk: '20' unmatched_penalty_factor: '0.6' workflow_version: SERVER:2025.02.12;WORKFLOW:2025.02.03 workflowname: librarysearch_workflow workflowdisplay.yaml0000644000000000000000000001016714770630344013715 0ustar rootrootname: librarysearch_workflow displayname: STUFF Views: - name: Search Results List displayname: Search Results List viewname: summarylist displaytype: datatable_serverbig #datatable parameters: filename: nf_output/merged_results_with_gnps.tsv columns: - title: "View Spectra" data: - title: "Use ModiFinder" data: - title: "Query Scan" data: "#Scan#" - title: "Query File" data: SpectrumFile - title: "Name" data: Compound_Name - title: "Ion" data: Ion_Source - title: "Precursor m/z" data: SpecMZ - title: "Similarity Score" data: MQScore - title: "Shared Peaks" data: SharedPeaks - title: "MassDiff" data: MassDiff - title: "SpectrumID" data: SpectrumID - title: "Smiles" data: Smiles columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Mirror `;}}, { "targets": 1, "data": null, "render": function ( data, type, row, meta ) { return row["Smiles"]? `Check on ModiFinder` : `

Unknown Structure

`; }}, {"targets": 11,"data": null,"render": function ( data, type, row, meta ) { return ` `;}}, ]' - name: Search Results Top 1 List displayname: Search Results Top 1 List viewname: summarylist1 displaytype: datatable_serverbig #datatable parameters: filename: nf_output/merged_results_with_gnps_top1.tsv columns: - title: "View Spectra" data: - title: "Use ModiFinder" data: - title: "Query Scan" data: "#Scan#" - title: "Query File" data: SpectrumFile - title: "Name" data: Compound_Name - title: "Ion" data: Ion_Source - title: "Precursor m/z" data: SpecMZ - title: "Cosine" data: MQScore - title: "Shared Peaks" data: SharedPeaks - title: "MassDiff" data: MassDiff - title: "SpectrumID" data: SpectrumID - title: "Smiles" data: Smiles columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Mirror `;}}, { "targets": 1, "data": null, "render": function ( data, type, row, meta ) { return row["Smiles"]? `Check on ModiFinder` : `

Unknown Structure

`; }}, {"targets": 11,"data": null,"render": function ( data, type, row, meta ) { return ` `;}}, ]'