Upload folder using huggingface_hub

.gitattributes

@@ -305,3 +305,20 @@ rnaseq/assemblies/piper56/annotations/tmhmm_pep.out filter=lfs diff=lfs merge=lf
 rnaseq/assemblies/piper56/transcriptome.fasta filter=lfs diff=lfs merge=lfs -text
 rnaseq/assemblies/piper56/transcriptome.pep filter=lfs diff=lfs merge=lfs -text
 rnaseq/assemblies/piper56/transcriptome_expression_isoform.tsv filter=lfs diff=lfs merge=lfs -text
+lcms/fbmn/gnps2/nf_output/clustering/tall_raw_data.tsv filter=lfs diff=lfs merge=lfs -text
+lcms/fbmn/mzmine/fbmn_fbmn.graphml filter=lfs diff=lfs merge=lfs -text
+lcms/fbmn/mzmine/fbmn_iimn.graphml filter=lfs diff=lfs merge=lfs -text
+lcms/speclibs/gnps_lib/ALL_GNPS_NO_PROPOGATED.json filter=lfs diff=lfs merge=lfs -text
+lcms/speclibs/msnlib/20241003_enamdisc_neg_ms2.json filter=lfs diff=lfs merge=lfs -text
+lcms/speclibs/msnlib/20241003_enamdisc_pos_ms2.json filter=lfs diff=lfs merge=lfs -text
+lcms/speclibs/msnlib/20241003_enammol_neg_ms2.json filter=lfs diff=lfs merge=lfs -text
+lcms/speclibs/msnlib/20241003_enammol_pos_ms2.json filter=lfs diff=lfs merge=lfs -text
+lcms/speclibs/msnlib/20241003_mcebio_neg_ms2.json filter=lfs diff=lfs merge=lfs -text
+lcms/speclibs/msnlib/20241003_mcebio_pos_ms2.json filter=lfs diff=lfs merge=lfs -text
+lcms/speclibs/msnlib/20241003_mcedrug_pos_ms2.json filter=lfs diff=lfs merge=lfs -text
+lcms/speclibs/msnlib/20241003_mcescaf_neg_ms2.json filter=lfs diff=lfs merge=lfs -text
+lcms/speclibs/msnlib/20241003_mcescaf_pos_ms2.json filter=lfs diff=lfs merge=lfs -text
+lcms/speclibs/msnlib/20241003_nihnp_neg_ms2.json filter=lfs diff=lfs merge=lfs -text
+lcms/speclibs/msnlib/20241003_nihnp_pos_ms2.json filter=lfs diff=lfs merge=lfs -text
+lcms/speclibs/msnlib/20241003_otavapep_neg_ms2.json filter=lfs diff=lfs merge=lfs -text
+lcms/speclibs/msnlib/20241003_otavapep_pos_ms2.json filter=lfs diff=lfs merge=lfs -text

.gitignore

@@ -0,0 +1,24 @@
+# Ignore any folder named 'archive' anywhere
+**/archive/
+
+# Ignore all .DS_Store files
+.DS_Store
+
+# Ignore SIRIUS project file
+lcms/sirius/pipernet.sirius
+
+# Ignore everything inside rnaseq except assemblies folder
+rnaseq/*
+!rnaseq/assemblies/
+
+# Inside assemblies, ignore all subfolders' contents except explicitly allowed files
+rnaseq/assemblies/*/*
+rnaseq/assemblies/*/aurum_data/
+rnaseq/assemblies/*/pnigrum_genome/
+
+# But do not ignore these specific files/folders in assemblies
+!rnaseq/assemblies/*/busco_report.txt
+!rnaseq/assemblies/*/transcriptome_expression_isoform.tsv
+!rnaseq/assemblies/*/transcriptome.fasta
+!rnaseq/assemblies/*/transcriptome.pep
+!rnaseq/assemblies/*/annotations/

lcms/customDB.csv

@@ -0,0 +1,42 @@
+mz,rt,adduct,name,formula,neutral mass,CAS,PubChemCID,smiles,branch,confirmed_std,standard,fragments,samples,FeatID,USI,GNPSdash,comment
+216.138,9.4,[M+H]+,Cinnamoylpiperidine,C14H17NO,215.131,,764160,O=C(N1CCCCC1)/C=C/C2=CC=CC=C2,PL,TRUE,PA03,,"P26, P55",6003,,,
+276.159,8.58,[M+H]+,PL-prec276,C16H21NO3,275.1521,,2327270,COC1=C(OC)C=C(/C=C/C(N2CCCCC2)=O)C=C1,PL,TRUE,PA10,,P26,4968,,,
+288.123,8.5,[M+H]+,Demethoxypiperlongumine,C16H17NO4,287.1157,,14707485,COC1=C(OC)C=C(/C=C/C(N2CCC=CC2=O)=O)C=C1,PL,TRUE,PA14,,"P09, P26",4858,,,
+605.249,9.36,[M+H]+,PL-prec276-dimer,C33H36N2O9,604.242,,73046783,COC1=C(OC)C=C(C2C(C(N3CCC=CC3=O)=O)C(C4=CC(OC)=C(OC)C(OC)=C4)C2C(N5CCC=CC5=O)=O)C=C1,PL,,,,,5963,,,
+306.17,8.9,[M+H]+,PL-prec306,C17H23NO4,305.1627,,1051540,COC1=CC(/C=C/C(N2CCCCC2)=O)=CC(OC)=C1OC,PL,TRUE,PA01,,"P09, P26",5384,,,
+304.154,9.56,[M+H]+,PL-prec304,C17H21NO4,303.147,,,COC1=CC(/C=C/C(N2CCC=CC2)=O)=CC(OC)=C1OC,PL,,,,"P09, P26",6162,,,
+320.149,9.07,[M+H]+,DehydroPL,C17H21NO5,319.142,,,[O]C1=CC(/C=C/C(N2C(CCCC2)=O)=O)=CC(OC)=C1OC,PL,TRUE,PA06,,"P09, P26",5585,,,
+318.134,8.84,[M+H]+,PL,C17H19NO5,317.1263,,637858,COC1=CC(/C=C/C(N2CCC=CC2=O)=O)=CC(OC)=C1OC,PL,TRUE,Commercial,,"P09, P26",5295,,,
+318.134,8.02,[M+H]+,PL-iso1,C17H19NO5,317.1263,,,COC1=CC(/C=C/C(N2CCC=CC2=O)=O)=CC(OC)=C1OC,PL,TRUE,Commercial,,"P09, P26",,,,
+318.134,9.6,[M+H]+,PL-iso2,C17H19NO5,317.1263,,,COC1=CC(/C=C/C(N2CCC=CC2=O)=O)=CC(OC)=C1OC,PL,TRUE,Commercial,,"P09, P26",,,,
+635.259,10.42,[M+H]+,PL-dimer,C34H38N2O10,634.2526,,14782642,COC1=C(OC)C=C([C@@H]2[C@@H](C(N3CCC=CC3=O)=O)[C@H](C4=CC(OC)=C(OC)C(OC)=C4)[C@H]2C(N5CCC=CC5=O)=O)C=C1OC,PL,,,,P09,7324,,,
+635.259,9.34,[M+H]+,PL-dimer_iso1,C34H38N2O10,634.2526,,,COC1=C(OC)C=C([C@@H]2[C@@H](C(N3CCC=CC3=O)=O)[C@H](C4=CC(OC)=C(OC)C(OC)=C4)[C@H]2C(N5CCC=CC5=O)=O)C=C1OC,PL,,,,P09,,,,
+635.259,9.98,[M+H]+,PL-dimer_iso2,C34H38N2O10,634.2526,,,COC1=C(OC)C=C([C@@H]2[C@@H](C(N3CCC=CC3=O)=O)[C@H](C4=CC(OC)=C(OC)C(OC)=C4)[C@H]2C(N5CCC=CC5=O)=O)C=C1OC,PL,,,,P09,,,,
+202.122,8.29,[M+H]+,1-Cinnamoylpyrrolidine,C13H15NO,201.115,,765514,O=C(N1CCCC1)/C=C/C2=CC=CC=C2,Pyrrolidin-PL,TRUE,PA07,,"P26, P54",4697,,,
+262.1438,7.53,[M+H]+,Pyrrolidin-PL-prec262,C15H19NO3,261.1365,,,COC1=C(OC)C=C(/C=C/C(N2CCCC2)=O)C=C1,Pyrrolidin-PL,TRUE,PA11,,"P25, P26, P54",4038,,,
+292.154,7.87,[M+H]+,Pyrrolidin-PL,"	C16H21NO4",291.147,,121169,COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2,Pyrrolidin-PL,TRUE,PA02,,"P25, P26, P54",4322,,,
+286.144,10.13,[M+H]+,Piperine,C17H19NO3,285.1364,,638024,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,Piperine,TRUE,Commercial,,"P23-Fr, P26, P27, P32, P55, P56",6908,,,
+286.144,10.26,[M+H]+,Piperine-iso1,C17H19NO3,285.1364,,,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,Piperine,TRUE,Commercial,,"P23-Fr, P26, P27, P32, P55, P56",,,,
+286.144,10.43,[M+H]+,Piperine-iso2,C17H19NO3,285.1364,,,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,Piperine,TRUE,Commercial,,"P23-Fr, P26, P27, P32, P55, P56",,,,
+340.1907,12.17,[M+H]+,Dehydropipernonaline,C21H25NO3,339.1834,,147128,O=C(/C=C/C=C/CC/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,Piperine,,,,"P26, P32, P54, P56",9674,,,
+274.143,9.66,[M+H]+,Piperlonguminine,C16H19NO3,273.1364,,5320621,CC(CNC(/C=C/C=C/C1=CC2=C(OCO2)C=C1)=O)C,Piperlonguminine,TRUE,PA20,,"P27, P32, P55, P56",6375,,,
+274.143,9.89,[M+H]+,Piperlonguminine-iso1,C16H19NO3,273.1364,,,CC(CNC(/C=C/C=C/C1=CC2=C(OCO2)C=C1)=O)C,Piperlonguminine,TRUE,PA20,,"P27, P32, P55, P56",,,,
+274.143,10.18,[M+H]+,Piperlonguminine-iso2,C16H19NO3,273.1364,,,CC(CNC(/C=C/C=C/C1=CC2=C(OCO2)C=C1)=O)C,Piperlonguminine,TRUE,PA20,,"P27, P32, P55, P56",,,,
+276.159,9.67,[M+H]+,PubChem-71345969,C16H21NO3,275.1521,,71345969,CC(CNC(C=CCCC1=CC2=C(OCO2)C=C1)=O)C,Piperlonguminine,,,,"P27, P32, P55",,,,
+384.2533,13.98,[M+H]+,Guineensine,C24H33NO3,383.246,,6442405,CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/C1=CC2=C(C=C1)OCO2,Piperlonguminine,,,,"P27, P32, P55, P56",11124,,,
+272.128,9.12,[M+H]+,Piperyline,C16H17NO3,271.1208,,636537,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCC3,Piperyline,TRUE,PA08,,"P23, P32, P54, P56",5648,,,
+272.128,9.4,[M+H]+,Piperyline-iso1,C16H17NO3,271.1208,,,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCC3,Piperyline,TRUE,PA08,,"P23, P32, P54, P56",,,,
+272.128,9.57,[M+H]+,Piperyline-iso2,C16H17NO3,271.1208,,,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCC3,Piperyline,TRUE,PA08,,"P23, P32, P54, P56",,,,
+326.1758,11.26,[M+H]+,PubChem-73155234,C20H23NO3,325.1677,,73155234,C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3,Piperyline,,,,"P23, P25, P26, P27, P32, P54, P56",8527,,,
+302.175,10.68,[M+H]+,PubChem-10638035,C18H23NO3,301.1677,,10638035,O=C(/C=C/CCCCC1=CC2=C(OCO2)C=C1)N3CCCC3,Piperyline,,,,"P26, P32, P54,P55",,,,
+354.2064,12.6,[M+H]+,PubChem75597680,C22H27NO3,353.199,,75597680,O=C(C=CC=CCCCCC=CC1=CC2=C(OCO2)C=C1)N3CCCC3,Piperyline,,,,"P26, P54, P56",,,,
+272.1286,3.3,[M+H]+,Norcoclaurine,C16H17NO3,271.1208,,114840,C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O,Norcoclaurine,TRUE,Commercial,255.1017,,866,mzspec:GNPS2:TASK-a844d8ee4f534c21950b031d70b7254f-nf_output/clustering/spectra_reformatted.mgf:scan:866,http://metabolomics-usi.gnps2.org/dashinterface?usi1=mzspec%3AGNPS2%3ATASK-a844d8ee4f534c21950b031d70b7254f-nf_output%2Fclustering%2Fspectra_reformatted.mgf%3Ascan%3A866&width=10.0&height=6.0&mz_min=None&mz_max=None&max_intensity=125&annotate_precision=4&annotation_rotation=90&cosine=standard&fragment_mz_tolerance=0.1&grid=True&annotate_peaks=%5B%5B107.04910278320312%2C%20143.04910278320312%2C%20161.0597381591797%2C%20272.12823486328125%2C%20255.10169982910156%2C%20237.09120178222656%2C%20209.09634399414062%5D%2C%20%5B%5D%5D,
+286.1443,4.12,[M+H]+,Coclaurine,C17H19NO3,285.1364,,160487,COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O,Norcoclaurine,,,269.1171,,1321,mzspec:GNPS2:TASK-a844d8ee4f534c21950b031d70b7254f-nf_output/clustering/spectra_reformatted.mgf:scan:1321,http://metabolomics-usi.gnps2.org/dashinterface?usi1=mzspec%3AGNPS2%3ATASK-a844d8ee4f534c21950b031d70b7254f-nf_output%2Fclustering%2Fspectra_reformatted.mgf%3Ascan%3A1321&width=10.0&height=6.0&mz_min=None&mz_max=None&max_intensity=125&annotate_precision=4&annotation_rotation=90&cosine=standard&fragment_mz_tolerance=0.1&grid=True&annotate_peaks=%5B%5B107.04911041259766%2C%20143.04905700683594%2C%20161.0598907470703%2C%20209.09619140625%2C%20237.09092712402344%2C%20269.1170654296875%2C%20286.14385986328125%2C%20254.09352111816406%5D%2C%20%5B%5D%5D,
+286.1443,5.1,[M+H]+,Coclaurine-iso,C17H19NO3,285.1364,,601299,COC1=C(C=C2CCNC(C2=C1)CC3=CC=C(C=C3)O)O,Norcoclaurine,,,269.1171,,2221,mzspec:GNPS2:TASK-a844d8ee4f534c21950b031d70b7254f-nf_output/clustering/spectra_reformatted.mgf:scan:2221,http://metabolomics-usi.gnps2.org/dashinterface?usi1=mzspec%3AGNPS2%3ATASK-a844d8ee4f534c21950b031d70b7254f-nf_output%2Fclustering%2Fspectra_reformatted.mgf%3Ascan%3A2221&width=10.0&height=6.0&mz_min=None&mz_max=None&max_intensity=125&annotate_precision=4&annotation_rotation=90&cosine=standard&fragment_mz_tolerance=0.1&grid=True&annotate_peaks=%5B%5B107.04911041259766%2C%20269.1174011230469%2C%20286.1441345214844%2C%20237.0912628173828%5D%2C%20%5B%5D%5D,
+286.1443,3.88,[M+H]+,N-methylnorcoclaurine,C17H19NO3,285.1364,,10589195,OC1=C(O)C=C2C(CC3=CC=C(O)C=C3)N(C)CCC2=C1,Norcoclaurine,,,255.1017,,1173,mzspec:GNPS2:TASK-a844d8ee4f534c21950b031d70b7254f-nf_output/clustering/spectra_reformatted.mgf:scan:1173,http://metabolomics-usi.gnps2.org/dashinterface?usi1=mzspec%3AGNPS2%3ATASK-a844d8ee4f534c21950b031d70b7254f-nf_output%2Fclustering%2Fspectra_reformatted.mgf%3Ascan%3A1173&width=10.0&height=6.0&mz_min=None&mz_max=None&max_intensity=125&annotate_precision=4&annotation_rotation=90&cosine=standard&fragment_mz_tolerance=0.1&grid=True&annotate_peaks=%5B%5B107.04866790771484%2C%20143.0487518310547%2C%20161.05935668945312%2C%20209.09625244140625%2C%20237.09054565429688%2C%20255.1013641357422%2C%20286.14398193359375%5D%2C%20%5B%5D%5D,
+300.1594,3.1,[M]+,N-dimethylnorcoclaurine,C18H22NO3+,300.1594,,156022266,OC1=C(O)C=C2C([N+](C)(C)CCC2=C1)CC3=CC=C(O)C=C3,Norcoclaurine,,,255.1017; 58.0652,,757,mzspec:GNPS2:TASK-a844d8ee4f534c21950b031d70b7254f-nf_output/clustering/spectra_reformatted.mgf:scan:757,http://metabolomics-usi.gnps2.org/dashinterface?usi1=mzspec%3AGNPS2%3ATASK-a844d8ee4f534c21950b031d70b7254f-nf_output%2Fclustering%2Fspectra_reformatted.mgf%3Ascan%3A757&width=10.0&height=6.0&mz_min=None&mz_max=None&max_intensity=125&annotate_precision=4&annotation_rotation=90&cosine=standard&fragment_mz_tolerance=0.1&grid=True&annotate_peaks=%5B%5B107.04910278320312%2C%20237.09112548828125%2C%2058.065391540527344%2C%20300.1596374511719%2C%20255.1015625%5D%2C%20%5B%5D%5D,
+300.1594,4.19,[M+H]+,N-Methylcoclaurine,C18H21NO3,299.1521,,2752274,CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC,Norcoclaurine,,,,,1371,mzspec:GNPS2:TASK-a844d8ee4f534c21950b031d70b7254f-nf_output/clustering/spectra_reformatted.mgf:scan:1371,http://metabolomics-usi.gnps2.org/dashinterface?usi1=mzspec%3AGNPS2%3ATASK-a844d8ee4f534c21950b031d70b7254f-nf_output%2Fclustering%2Fspectra_reformatted.mgf%3Ascan%3A1371&width=10.0&height=6.0&mz_min=None&mz_max=None&max_intensity=125&annotate_precision=4&annotation_rotation=90&cosine=standard&fragment_mz_tolerance=0.1&grid=True&annotate_peaks=%5B%5B58.065101623535156%2C%20107.04915618896484%2C%20237.09146118164062%2C%20300.1600646972656%2C%20269.11767578125%5D%2C%20%5B%5D%5D,
+,,,,,,,,,,,,,,,,,
+328.1913,4.47,[M]+,PubChem2752261,C20H26NO3+,328.1907,,2752261,C[N+]1(C)CCC2=CC(OC)=C(OC)C=C2C1CC3=CC=C(O)C=C3,Norcoclaurine,,,283.1331; 58.0652,,1599,mzspec:GNPS2:TASK-a844d8ee4f534c21950b031d70b7254f-nf_output/clustering/spectra_reformatted.mgf:scan:1599,https://metabolomics-usi.gnps2.org/dashinterface/?usi1=mzspec%3AGNPS2%3ATASK-a844d8ee4f534c21950b031d70b7254f-nf_output%2Fclustering%2Fspectra_reformatted.mgf%3Ascan%3A1599&width=10.0&height=6.0&mz_min=None&mz_max=None&max_intensity=125&annotate_precision=4&annotation_rotation=90&cosine=standard&fragment_mz_tolerance=0.1&grid=True&annotate_peaks=%5B%5B107.04907989501953%2C%20283.1331481933594%2C%20328.1907958984375%2C%20189.0911407470703%5D%2C%20%5B%5D%5D,
+330.2064,,[M+H]+,Joshclaurine-1,C20H27NO3,329.1991,,162938190,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,Norcoclaurine,TRUE,Isolated,,,2987,mzspec:GNPS2:TASK-a844d8ee4f534c21950b031d70b7254f-nf_output/clustering/spectra_reformatted.mgf:scan:2987,,
+344.222,,[M]+,Joshclaurine-2,C21H30NO3+,344.222,,,C[N+](C)(C)CCC1=CC(OC)=C(OC)C=C1CCC2=CC=C(O)C=C2,Norcoclaurine,TRUE,Isolated,,,3013,mzspec:GNPS2:TASK-a844d8ee4f534c21950b031d70b7254f-nf_output/clustering/spectra_reformatted.mgf:scan:3013,,

lcms/fbmn.mgf

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:d0666a7abe0691e5d0bd7560476ebde85b3eadcd41ccc6eac8e360f890ac949f
-size 31120887
+oid sha256:cf0431f03ce92390423c25c83d8f2ef9563b039284d1920adc43e93d4e232181
+size 54763213

lcms/fbmn/gnps2/flow_filelinking.yaml

@@ -12,6 +12,8 @@
   target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf
 - parameter: input_libraries
   target: input_libraries/BMDMS-NP.mgf
+- parameter: input_libraries
+  target: input_libraries/MSNLIB-POSITIVE.mgf
 - parameter: input_libraries
   target: input_libraries/LEAFBOT.mgf
 - parameter: input_libraries
@@ -22,6 +24,8 @@
   target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf
 - parameter: input_libraries
   target: input_libraries/RESPECT.mgf
+- parameter: input_libraries
+  target: input_libraries/WFSR-LIBRARY.mgf
 - parameter: input_libraries
   target: input_libraries/MIADB.mgf
 - parameter: input_libraries
@@ -32,6 +36,8 @@
   target: input_libraries/CASMI.mgf
 - parameter: input_libraries
   target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf
+- parameter: input_libraries
+  target: input_libraries/MSNLIB-NEGATIVE.mgf
 - parameter: input_libraries
   target: input_libraries/PSU-MSMLS.mgf
 - parameter: input_libraries
@@ -56,22 +62,34 @@
   target: input_libraries/MASSBANK.mgf
 - parameter: input_libraries
   target: input_libraries/BILELIB19.mgf
+- parameter: input_libraries
+  target: input_libraries/AASDB.mgf
 - parameter: input_libraries
   target: input_libraries/GNPS-IOBA-NHC.mgf
 - parameter: input_libraries
   target: input_libraries/GNPS-MSMLS.mgf
+- parameter: input_libraries
+  target: input_libraries/MCE-DRUG.mgf
 - parameter: input_libraries
   target: input_libraries/GNPS-EMBL-MCF.mgf
 - parameter: input_libraries
   target: input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf
+- parameter: input_libraries
+  target: input_libraries/PYRROLIZIDINE-ALKALOID-SPECTRAL-LIBRARY.mgf
 - parameter: input_libraries
   target: input_libraries/GNPS-LIBRARY.mgf
 - parameter: input_libraries
   target: input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf
+- parameter: input_libraries
+  target: input_libraries/CMMC-FOOD-BIOMARKERS.mgf
 - parameter: input_libraries
   target: input_libraries/MONA.mgf
 - parameter: input_libraries
   target: input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf
+- parameter: input_libraries
+  target: input_libraries/ECRFS_DB.mgf
+- parameter: input_libraries
+  target: input_libraries/WINE-DB-ORBITRAP.mgf
 - parameter: input_libraries
   target: input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf
 - parameter: input_libraries
@@ -84,24 +102,36 @@
   target: input_libraries/LDB_POSITIVE.mgf
 - parameter: input_libraries
   target: input_libraries/MASSBANKEU.mgf
+- parameter: input_libraries
+  target: input_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf
 - parameter: input_libraries
   target: input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf
 - parameter: input_libraries
   target: input_libraries/GNPS-COLLECTIONS-MISC.mgf
 - parameter: input_libraries
   target: input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf
+- parameter: input_libraries
+  target: input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf
 - parameter: input_libraries
   target: input_libraries/GNPS-NIST14-MATCHES.mgf
 - parameter: input_libraries
   target: input_libraries/PNNL-LIPIDS-NEGATIVE.mgf
 - parameter: input_libraries
   target: input_libraries/GNPS-FAULKNERLEGACY.mgf
+- parameter: input_libraries
+  target: input_libraries/PHENOLICSDB.mgf
+- parameter: input_libraries
+  target: input_libraries/WINE-DB-QTOF.mgf
+- parameter: input_libraries
+  target: input_libraries/3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf
 - parameter: input_libraries
   target: input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf
 - parameter: input_libraries
   target: input_libraries/BERKELEY-LAB.mgf
 - parameter: input_libraries
   target: input_libraries/SUMNER.mgf
+- parameter: input_libraries
+  target: input_libraries/ELIXDB-LICHEN-DATABASE.mgf
 - parameter: input_libraries
   target: input_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf
 - parameter: input_libraries

lcms/fbmn/gnps2/job_dag.html

@@ -1,5 +1,5 @@
 <!--
-  ~ Copyright 2013-2019, Centre for Genomic Regulation (CRG)
+  ~ Copyright 2013-2024, Seqera Labs
   ~
   ~ Licensed under the Apache License, Version 2.0 (the "License");
   ~ you may not use this file except in compliance with the License.
@@ -13,183 +13,97 @@
   ~ See the License for the specific language governing permissions and
   ~ limitations under the License.
   -->
-
 <html>
+<head>
+<meta name="viewport" content="width=device-width, user-scalable=no, initial-scale=1, maximum-scale=1">
+</head>
+<body>
+<pre class="mermaid" style="text-align: center;">
+flowchart TB
+    subgraph " "
+    v0["Channel.fromPath"]
+    v1["ready"]
+    v4["Channel.fromPath"]
+    v5["Channel.fromPath"]
+    v10["Channel.fromPath"]
+    v25["Channel.fromPath"]
+    v30["Channel.fromPath"]
+    end
+    v2([filesummary])
+    subgraph " "
+    v3[" "]
+    v7["_embedded_metadata_ch"]
+    v9["_spectra_reformatted_ch2"]
+    v32[" "]
+    v33[" "]
+    v35[" "]
+    end
+    v6([quantification_table_reformatted])
+    v8([filter_spectra])
+    v11([librarySearchData])
+    v13([librarymergeResults])
+    v15([summaryLibrary])
+    v18([librarygetGNPSAnnotations])
+    v20([networkingGNPSPrepParams])
+    v22([calculatePairs])
+    v24([filterNetwork])
+    v27([createMetadataFile])
+    v28([calculateGroupings])
+    v29([enrichClusterSummary])
+    v31([createNetworkGraphML])
+    v34([createTallRawData])
+    v12(( ))
+    v14(( ))
+    v16(( ))
+    v19(( ))
+    v21(( ))
+    v23(( ))
+    v26(( ))
+    v0 --> v2
+    v0 --> v34
+    v1 --> v2
+    v2 --> v3
+    v4 --> v6
+    v5 --> v6
+    v6 --> v8
+    v6 --> v7
+    v6 --> v28
+    v6 --> v34
+    v8 --> v9
+    v8 --> v11
+    v8 --> v20
+    v8 --> v22
+    v10 --> v11
+    v10 --> v15
+    v11 --> v12
+    v12 --> v13
+    v13 --> v14
+    v15 --> v16
+    v14 --> v18
+    v16 --> v18
+    v18 --> v19
+    v20 --> v21
+    v21 --> v22
+    v22 --> v23
+    v23 --> v24
+    v24 --> v29
+    v24 --> v31
+    v25 --> v26
+    v26 --> v27
+    v27 --> v28
+    v28 --> v29
+    v19 --> v29
+    v29 --> v31
+    v30 --> v31
+    v19 --> v31
+    v31 --> v33
+    v31 --> v32
+    v34 --> v35
 
-    <head>
-        <title>Nextflow Cytoscape.js with Dagre</title>
-
-        <meta name="viewport" content="width=device-width, user-scalable=no, initial-scale=1, maximum-scale=1">
-
-        <script type="text/javascript">
-        var prot = (("https:" == document.location.protocol) ? "https://" : "http://");
-        document.write(unescape("%3Cscript src='" + prot + "code.jquery.com/jquery-2.0.3.min.js' type='text/javascript' %3E%3C/script%3E"));
-        document.write(unescape("%3Cscript src='" + prot + "cdnjs.cloudflare.com/ajax/libs/cytoscape/2.6.12/cytoscape.min.js' type='text/javascript' %3E%3C/script%3E"));
-        document.write(unescape("%3Cscript src='" + prot + "cdn.rawgit.com/cpettitt/dagre/v0.7.4/dist/dagre.min.js' type='text/javascript' %3E%3C/script%3E"));
-        document.write(unescape("%3Cscript src='" + prot + "cdn.rawgit.com/cytoscape/cytoscape.js-dagre/1.1.2/cytoscape-dagre.js' type='text/javascript' %3E%3C/script%3E"));
-        </script>
-
-        <style>
-            body {
-                font-family: helvetica;
-                font-size: 14px;
-            }
-
-            #cy {
-                width: 100%;
-                height: 100%;
-                position: absolute;
-                left: 0;
-                top: 0;
-                z-index: 999;
-            }
-
-            h1 {
-                opacity: 0.5;
-                font-size: 1em;
-            }
-        </style>
-
-        <script>
-            $(function(){
-                var cy = window.cy = cytoscape({
-                    container: document.getElementById('cy'),
-                    boxSelectionEnabled: false,
-                    autounselectify: true,
-
-                    layout: {
-                        name: 'dagre'
-                    },
-
-                    style: cytoscape.stylesheet()
-                        .selector( 'node')
-                            .css({
-                                'width': 10,
-                                'height': 10,
-                                'content': 'data(label)',
-                                'text-valign': 'center',
-                                'text-halign': 'center',
-                                'text-opacity': 0.5,
-                            })
-                        .selector('node.PROCESS')
-                            .css({
-                                'width': 100,
-                                'height': 50,
-                                'text-opacity': 0.9,
-                                'background-color': '#009911'
-                            })
-                        .selector('node.OPERATOR')
-                            .css({
-                                'background-color': '#11479e',
-                                'text-halign': 'right',
-                            })
-                        .selector('node.ORIGIN')
-                            .css({
-                                'background-color': '#999999',
-                                'text-halign': 'right',
-                            })
-                        .selector('node.TERMINATION')
-                            .css({
-                                'background-color': '#999999',
-                                'text-halign': 'right',
-                            })
-                        .selector('edge')
-                            .css({
-                                'content': 'data(label)',
-                                'text-opacity': 0.5,
-                                'width': 4,
-                                'target-arrow-shape': 'triangle',
-                                'line-color': '#9dbaea',
-                                'target-arrow-color': '#9dbaea'
-                            }),
-
-elements: {
-nodes: [
-{ data: { id: 'p0', label: 'Channel.fromPath'}, classes: 'ORIGIN' },
-{ data: { id: 'p1'}, classes: 'ORIGIN' },
-{ data: { id: 'p2', label: 'filesummary'}, classes: 'PROCESS' },
-{ data: { id: 'p3'}, classes: 'NODE' },
-{ data: { id: 'p4', label: 'Channel.fromPath'}, classes: 'ORIGIN' },
-{ data: { id: 'p5', label: 'Channel.fromPath'}, classes: 'ORIGIN' },
-{ data: { id: 'p6', label: 'quantification_table_reformatted'}, classes: 'PROCESS' },
-{ data: { id: 'p7', label: 'filter_spectra'}, classes: 'PROCESS' },
-{ data: { id: 'p8'}, classes: 'NODE' },
-{ data: { id: 'p9', label: 'Channel.fromPath'}, classes: 'ORIGIN' },
-{ data: { id: 'p10', label: 'librarySearchData'}, classes: 'PROCESS' },
-{ data: { id: 'p11', label: 'collect'}, classes: 'OPERATOR' },
-{ data: { id: 'p12', label: 'librarymergeResults'}, classes: 'PROCESS' },
-{ data: { id: 'p13', label: 'ifEmpty'}, classes: 'OPERATOR' },
-{ data: { id: 'p14', label: 'summaryLibrary'}, classes: 'PROCESS' },
-{ data: { id: 'p15', label: 'collectFile'}, classes: 'OPERATOR' },
-{ data: { id: 'p16', label: 'ifEmpty'}, classes: 'OPERATOR' },
-{ data: { id: 'p17', label: 'librarygetGNPSAnnotations'}, classes: 'PROCESS' },
-{ data: { id: 'p18', label: 'ifEmpty'}, classes: 'OPERATOR' },
-{ data: { id: 'p19', label: 'networkingGNPSPrepParams'}, classes: 'PROCESS' },
-{ data: { id: 'p20', label: 'collect'}, classes: 'OPERATOR' },
-{ data: { id: 'p21', label: 'calculatePairs'}, classes: 'PROCESS' },
-{ data: { id: 'p22', label: 'collectFile'}, classes: 'OPERATOR' },
-{ data: { id: 'p23', label: 'filterNetwork'}, classes: 'PROCESS' },
-{ data: { id: 'p24', label: 'Channel.fromPath'}, classes: 'ORIGIN' },
-{ data: { id: 'p25', label: 'first'}, classes: 'OPERATOR' },
-{ data: { id: 'p26', label: 'createMetadataFile'}, classes: 'PROCESS' },
-{ data: { id: 'p27', label: 'calculateGroupings'}, classes: 'PROCESS' },
-{ data: { id: 'p28', label: 'enrichClusterSummary'}, classes: 'PROCESS' },
-{ data: { id: 'p29', label: 'Channel.fromPath'}, classes: 'ORIGIN' },
-{ data: { id: 'p30', label: 'createNetworkGraphML'}, classes: 'PROCESS' },
-{ data: { id: 'p31'}, classes: 'NODE' },
-{ data: { id: 'p32'}, classes: 'NODE' },
-],
-edges: [
-{ data: { source: 'p0', target: 'p2', label: 'input_spectra_ch' } },
-{ data: { source: 'p1', target: 'p2', label: 'ready' } },
-{ data: { source: 'p2', target: 'p3'} },
-{ data: { source: 'p4', target: 'p6', label: 'input_features' } },
-{ data: { source: 'p5', target: 'p6', label: 'input_spectra' } },
-{ data: { source: 'p6', target: 'p7', label: '_features_reformatted_ch' } },
-{ data: { source: 'p6', target: 'p7', label: '_spectra_reformatted_ch' } },
-{ data: { source: 'p7', target: 'p8', label: '_spectra_reformatted_ch2' } },
-{ data: { source: 'p7', target: 'p10', label: '_spectra_filtered_ch' } },
-{ data: { source: 'p9', target: 'p10', label: 'libraries_ch' } },
-{ data: { source: 'p10', target: 'p11'} },
-{ data: { source: 'p11', target: 'p12'} },
-{ data: { source: 'p12', target: 'p13'} },
-{ data: { source: 'p13', target: 'p17', label: 'merged_results_ch' } },
-{ data: { source: 'p9', target: 'p14', label: 'libraries_ch' } },
-{ data: { source: 'p14', target: 'p15'} },
-{ data: { source: 'p15', target: 'p16', label: 'library_summary_merged_ch' } },
-{ data: { source: 'p16', target: 'p17', label: 'library_summary_merged_ch' } },
-{ data: { source: 'p17', target: 'p18'} },
-{ data: { source: 'p18', target: 'p28', label: 'gnps_library_results_ch' } },
-{ data: { source: 'p7', target: 'p19', label: '_spectra_filtered_ch' } },
-{ data: { source: 'p19', target: 'p20'} },
-{ data: { source: 'p20', target: 'p21'} },
-{ data: { source: 'p7', target: 'p21', label: '_spectra_filtered_ch' } },
-{ data: { source: 'p21', target: 'p22'} },
-{ data: { source: 'p22', target: 'p23', label: 'merged_networking_pairs_ch' } },
-{ data: { source: 'p23', target: 'p28'} },
-{ data: { source: 'p24', target: 'p25'} },
-{ data: { source: 'p25', target: 'p26', label: 'input_metadata_ch' } },
-{ data: { source: 'p26', target: 'p27'} },
-{ data: { source: 'p6', target: 'p27', label: '_features_reformatted_ch' } },
-{ data: { source: 'p27', target: 'p28'} },
-{ data: { source: 'p28', target: 'p30'} },
-{ data: { source: 'p29', target: 'p30', label: 'supplemental_edges_ch' } },
-{ data: { source: 'p23', target: 'p30', label: 'input_filtered_pairs' } },
-{ data: { source: 'p18', target: 'p30', label: 'gnps_library_results_ch' } },
-{ data: { source: 'p30', target: 'p32'} },
-{ data: { source: 'p30', target: 'p31'} },
-],
-},
-
-                });
-
-            });
-        </script>
-    </head>
-
-    <body>
-        <h1>Nextflow Cytoscape.js with Dagre</h1>
-        <div id="cy"></div>
-    </body>
-
+</pre>
+<script type="module">
+  import mermaid from 'https://cdn.jsdelivr.net/npm/mermaid@10/dist/mermaid.esm.min.mjs';
+  mermaid.initialize({ startOnLoad: true });
+</script>
+</body>
 </html>

lcms/fbmn/gnps2/job_parameters.yaml

@@ -1,31 +1,33 @@
 OMETAFLOW_SERVER: http://ometaflow-launchserver:4000
 OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library
 OMETAMASST_SERVER: http://ometamasst-web:5000/masst
-OMETATASK: a844d8ee4f534c21950b031d70b7254f
+OMETATASK: 16b6a354fd68486e9638497b8e105437
 OMETAUSER: Tito_Damiani
-create_time: 2024-03-16 20:46:20 PDT-0700
-description: 20240316_piperNET_FBMN
+create_time: 2025-07-13 23:18:51 PDT-0700
+description: 20250714_PiperNET_fbmn
 featurefindingtool: MZMINE
 fragment_tolerance: '0.01'
-input_libraries: /data/nf_data/server/nf_tasks/a844d8ee4f534c21950b031d70b7254f/input_libraries
+input_libraries: /data/nf_data/server/nf_tasks/16b6a354fd68486e9638497b8e105437/input_libraries
 input_raw_spectra: NO_FILE
 input_supplemental_edges: NO_FILE
-inputfeatures: /data/nf_data/server/nf_tasks/a844d8ee4f534c21950b031d70b7254f/inputfeatures/fbmn_quant.csv
-inputspectra: /data/nf_data/server/nf_tasks/a844d8ee4f534c21950b031d70b7254f/inputspectra
+inputfeatures: /data/nf_data/server/nf_tasks/16b6a354fd68486e9638497b8e105437/inputfeatures/fbmn_quant.csv
+inputspectra: /data/nf_data/server/nf_tasks/16b6a354fd68486e9638497b8e105437/inputspectra
+library_analog_max_shift: '1999'
 library_analog_search: '1'
 library_min_cosine: '0.7'
 library_min_matched_peaks: '6'
 library_topk: '1'
-metadata_filename: /data/nf_data/server/nf_tasks/a844d8ee4f534c21950b031d70b7254f/metadata_filename/fbmn_metadata.tsv
-min_peak_intensity: '0.0'
+metadata_filename: /data/nf_data/server/nf_tasks/16b6a354fd68486e9638497b8e105437/metadata_filename/fbmn_metadata.tsv
 networking_max_shift: '1999'
 networking_min_cosine: '0.7'
 networking_min_matched_peaks: '6'
 normalization: None
 pm_tolerance: '0.01'
-precursor_filter: 'yes'
-publishdir: /data/nf_data/server/nf_tasks/a844d8ee4f534c21950b031d70b7254f
-task: a844d8ee4f534c21950b031d70b7254f
-window_filter: 'yes'
-workflow_version: SERVER:0.1.2;WORKFLOW:0.5.8
+precursor_filter: '1'
+publishdir: /data/nf_data/server/nf_tasks/16b6a354fd68486e9638497b8e105437
+task: 16b6a354fd68486e9638497b8e105437
+topology_maxcomponent: '100'
+topology_topk: '10'
+window_filter: '1'
+workflow_version: SERVER:2025.06.17;WORKFLOW:2025.07.09
 workflowname: feature_based_molecular_networking_workflow

lcms/fbmn/gnps2/job_timeline.html

@@ -1,6 +1,6 @@
 <!doctype html>
 <!--
-  ~ Copyright 2013-2019, Centre for Genomic Regulation (CRG)
+  ~ Copyright 2013-2024, Seqera Labs
   ~
   ~ Licensed under the Apache License, Version 2.0 (the "License");
   ~ you may not use this file except in compliance with the License.
@@ -19,6 +19,7 @@
 <head>
 <meta charset="utf-8">
 <meta http-equiv="X-UA-Compatible" content="IE=edge" />
+<link rel="icon" type="image/png" href="https://www.nextflow.io/img/favicon.png" />
 <style type="text/css">
 * {
   font-family: 'Lato', 'Helvetica Neue', Arial, Helvetica, sans-serif;
@@ -205,143 +206,174 @@ $(function() {
 
   // Nextflow report data
   window.data = {
-    "elapsed": "10h 13m 7s",
-    "beginningMillis": 1710647211967,
-    "endingMillis": 1710683998690,
+    "elapsed": "6h 21m 38s",
+    "beginningMillis": 1752473935805,
+    "endingMillis": 1752496834251,
     "processes": [
-        {"label": "summaryLibrary (43)", "cached": false, "index": 0, "times": [{"starting_time": 1710647235204, "ending_time": 1710647235296}, {"starting_time": 1710647235296, "ending_time": 1710647252868, "label": "24s \/ 189.4 MB"}, {"starting_time": 1710647252868, "ending_time": 1710647259193}]},
-        {"label": "summaryLibrary (35)", "cached": false, "index": 0, "times": [{"starting_time": 1710647235500, "ending_time": 1710647235599}, {"starting_time": 1710647235599, "ending_time": 1710647250617, "label": "19.2s \/ 77 MB"}, {"starting_time": 1710647250617, "ending_time": 1710647254709}]},
-        {"label": "summaryLibrary (45)", "cached": false, "index": 0, "times": [{"starting_time": 1710647235585, "ending_time": 1710647235811}, {"starting_time": 1710647235811, "ending_time": 1710647248674, "label": "20.6s \/ 55.1 MB"}, {"starting_time": 1710647248674, "ending_time": 1710647256190}]},
-        {"label": "summaryLibrary (23)", "cached": false, "index": 0, "times": [{"starting_time": 1710647235980, "ending_time": 1710647236129}, {"starting_time": 1710647236129, "ending_time": 1710647250755, "label": "20.4s \/ 319.5 MB"}, {"starting_time": 1710647250755, "ending_time": 1710647256408}]},
-        {"label": "summaryLibrary (3)", "cached": false, "index": 0, "times": [{"starting_time": 1710647236144, "ending_time": 1710647236330}, {"starting_time": 1710647236330, "ending_time": 1710647250271, "label": "18.7s \/ 57.2 MB"}, {"starting_time": 1710647250271, "ending_time": 1710647254803}]},
-        {"label": "summaryLibrary (40)", "cached": false, "index": 0, "times": [{"starting_time": 1710647236371, "ending_time": 1710647236431}, {"starting_time": 1710647236431, "ending_time": 1710647248843, "label": "20.9s \/ 73 MB"}, {"starting_time": 1710647248843, "ending_time": 1710647257233}]},
-        {"label": "summaryLibrary (18)", "cached": false, "index": 0, "times": [{"starting_time": 1710647236479, "ending_time": 1710647236631}, {"starting_time": 1710647236631, "ending_time": 1710647251676, "label": "22.2s \/ 87.8 MB"}, {"starting_time": 1710647251676, "ending_time": 1710647258667}]},
-        {"label": "summaryLibrary (24)", "cached": false, "index": 0, "times": [{"starting_time": 1710647236583, "ending_time": 1710647236732}, {"starting_time": 1710647236732, "ending_time": 1710647249993, "label": "18.3s \/ 60.8 MB"}, {"starting_time": 1710647249993, "ending_time": 1710647254867}]},
-        {"label": "summaryLibrary (10)", "cached": false, "index": 0, "times": [{"starting_time": 1710647236657, "ending_time": 1710647236833}, {"starting_time": 1710647236833, "ending_time": 1710647250066, "label": "18.3s \/ 45 MB"}, {"starting_time": 1710647250066, "ending_time": 1710647254945}]},
-        {"label": "filesummary (1)", "cached": false, "index": 1, "times": [{"starting_time": 1710647236836, "ending_time": 1710647236933}, {"starting_time": 1710647236933, "ending_time": 1710647249036, "label": "21.7s \/ 49.5 MB"}, {"starting_time": 1710647249036, "ending_time": 1710647258560}]},
-        {"label": "summaryLibrary (6)", "cached": false, "index": 0, "times": [{"starting_time": 1710647236900, "ending_time": 1710647236992}, {"starting_time": 1710647236992, "ending_time": 1710647250916, "label": "18.1s \/ 51.8 MB"}, {"starting_time": 1710647250916, "ending_time": 1710647254998}]},
-        {"label": "summaryLibrary (49)", "cached": false, "index": 0, "times": [{"starting_time": 1710647237137, "ending_time": 1710647237234}, {"starting_time": 1710647237234, "ending_time": 1710647250403, "label": "18s \/ 46.1 MB"}, {"starting_time": 1710647250403, "ending_time": 1710647255094}]},
-        {"label": "summaryLibrary (8)", "cached": false, "index": 0, "times": [{"starting_time": 1710647237248, "ending_time": 1710647237434}, {"starting_time": 1710647237434, "ending_time": 1710647252699, "label": "19.4s \/ 94.1 MB"}, {"starting_time": 1710647252699, "ending_time": 1710647256648}]},
-        {"label": "summaryLibrary (9)", "cached": false, "index": 0, "times": [{"starting_time": 1710647237338, "ending_time": 1710647237439}, {"starting_time": 1710647237439, "ending_time": 1710647249382, "label": "17.8s \/ 50.1 MB"}, {"starting_time": 1710647249382, "ending_time": 1710647255148}]},
-        {"label": "summaryLibrary (20)", "cached": false, "index": 0, "times": [{"starting_time": 1710647237395, "ending_time": 1710647237535}, {"starting_time": 1710647237535, "ending_time": 1710647248916, "label": "18.6s \/ 58.8 MB"}, {"starting_time": 1710647248916, "ending_time": 1710647255987}]},
-        {"label": "summaryLibrary (52)", "cached": false, "index": 0, "times": [{"starting_time": 1710647237533, "ending_time": 1710647237634}, {"starting_time": 1710647237634, "ending_time": 1710647256366, "label": "23.1s \/ 233.3 MB"}, {"starting_time": 1710647256366, "ending_time": 1710647260603}]},
-        {"label": "summaryLibrary (41)", "cached": false, "index": 0, "times": [{"starting_time": 1710647237608, "ending_time": 1710647237835}, {"starting_time": 1710647237835, "ending_time": 1710647246947, "label": "17.6s \/ 51.2 MB"}, {"starting_time": 1710647246947, "ending_time": 1710647255256}]},
-        {"label": "summaryLibrary (28)", "cached": false, "index": 0, "times": [{"starting_time": 1710647237752, "ending_time": 1710647237838}, {"starting_time": 1710647237838, "ending_time": 1710647248368, "label": "17.5s \/ 74.1 MB"}, {"starting_time": 1710647248368, "ending_time": 1710647255291}]},
-        {"label": "summaryLibrary (46)", "cached": false, "index": 0, "times": [{"starting_time": 1710647237837, "ending_time": 1710647237952}, {"starting_time": 1710647237952, "ending_time": 1710647249768, "label": "17.5s \/ 48.9 MB"}, {"starting_time": 1710647249768, "ending_time": 1710647255330}]},
-        {"label": "summaryLibrary (14)", "cached": false, "index": 0, "times": [{"starting_time": 1710647237950, "ending_time": 1710647238051}, {"starting_time": 1710647238051, "ending_time": 1710647249893, "label": "15.2s \/ 84.6 MB"}, {"starting_time": 1710647249893, "ending_time": 1710647253184}]},
-        {"label": "summaryLibrary (50)", "cached": false, "index": 0, "times": [{"starting_time": 1710647238064, "ending_time": 1710647238152}, {"starting_time": 1710647238152, "ending_time": 1710647259754, "label": "26.8s \/ 351.3 MB"}, {"starting_time": 1710647259754, "ending_time": 1710647264881}]},
-        {"label": "summaryLibrary (32)", "cached": false, "index": 0, "times": [{"starting_time": 1710647238140, "ending_time": 1710647238454}, {"starting_time": 1710647238454, "ending_time": 1710647248979, "label": "16.1s \/ 41.6 MB"}, {"starting_time": 1710647248979, "ending_time": 1710647254284}]},
-        {"label": "summaryLibrary (27)", "cached": false, "index": 0, "times": [{"starting_time": 1710647238398, "ending_time": 1710647238654}, {"starting_time": 1710647238654, "ending_time": 1710647255416, "label": "23.9s \/ 109.3 MB"}, {"starting_time": 1710647255416, "ending_time": 1710647262269}]},
-        {"label": "summaryLibrary (5)", "cached": false, "index": 0, "times": [{"starting_time": 1710647238486, "ending_time": 1710647238656}, {"starting_time": 1710647238656, "ending_time": 1710647257252, "label": "23.1s \/ 410.6 MB"}, {"starting_time": 1710647257252, "ending_time": 1710647261596}]},
-        {"label": "summaryLibrary (15)", "cached": false, "index": 0, "times": [{"starting_time": 1710647238549, "ending_time": 1710647238657}, {"starting_time": 1710647238657, "ending_time": 1710647253746, "label": "22.4s \/ 277.5 MB"}, {"starting_time": 1710647253746, "ending_time": 1710647260949}]},
-        {"label": "summaryLibrary (29)", "cached": false, "index": 0, "times": [{"starting_time": 1710647238593, "ending_time": 1710647238755}, {"starting_time": 1710647238755, "ending_time": 1710647251763, "label": "20.7s \/ 46.1 MB"}, {"starting_time": 1710647251763, "ending_time": 1710647259333}]},
-        {"label": "summaryLibrary (19)", "cached": false, "index": 0, "times": [{"starting_time": 1710647238669, "ending_time": 1710647238757}, {"starting_time": 1710647238757, "ending_time": 1710647252350, "label": "18.8s \/ 48.4 MB"}, {"starting_time": 1710647252350, "ending_time": 1710647257455}]},
-        {"label": "summaryLibrary (33)", "cached": false, "index": 0, "times": [{"starting_time": 1710647238748, "ending_time": 1710647238856}, {"starting_time": 1710647238856, "ending_time": 1710647248830, "label": "17.1s \/ 50.1 MB"}, {"starting_time": 1710647248830, "ending_time": 1710647255808}]},
-        {"label": "summaryLibrary (37)", "cached": false, "index": 0, "times": [{"starting_time": 1710647238829, "ending_time": 1710647238957}, {"starting_time": 1710647238957, "ending_time": 1710647251557, "label": "16.9s \/ 56.8 MB"}, {"starting_time": 1710647251557, "ending_time": 1710647255740}]},
-        {"label": "summaryLibrary (13)", "cached": false, "index": 0, "times": [{"starting_time": 1710647238900, "ending_time": 1710647239057}, {"starting_time": 1710647239057, "ending_time": 1710647256520, "label": "21s \/ 398 MB"}, {"starting_time": 1710647256520, "ending_time": 1710647259895}]},
-        {"label": "createMetadataFile", "cached": false, "index": 2, "times": [{"starting_time": 1710647238961, "ending_time": 1710647239059}, {"starting_time": 1710647239059, "ending_time": 1710647250743, "label": "15.4s \/ 49.5 MB"}, {"starting_time": 1710647250743, "ending_time": 1710647254397}]},
-        {"label": "summaryLibrary (38)", "cached": false, "index": 0, "times": [{"starting_time": 1710647239128, "ending_time": 1710647239258}, {"starting_time": 1710647239258, "ending_time": 1710647252767, "label": "17.9s \/ 51.2 MB"}, {"starting_time": 1710647252767, "ending_time": 1710647257008}]},
-        {"label": "summaryLibrary (2)", "cached": false, "index": 0, "times": [{"starting_time": 1710647239176, "ending_time": 1710647239260}, {"starting_time": 1710647239260, "ending_time": 1710647250984, "label": "16.2s \/ 53.4 MB"}, {"starting_time": 1710647250984, "ending_time": 1710647255351}]},
-        {"label": "summaryLibrary (53)", "cached": false, "index": 0, "times": [{"starting_time": 1710647239265, "ending_time": 1710647239358}, {"starting_time": 1710647239358, "ending_time": 1710647254262, "label": "20s \/ 177.2 MB"}, {"starting_time": 1710647254262, "ending_time": 1710647259278}]},
-        {"label": "summaryLibrary (12)", "cached": false, "index": 0, "times": [{"starting_time": 1710647239342, "ending_time": 1710647239460}, {"starting_time": 1710647239460, "ending_time": 1710647251068, "label": "18s \/ 53.4 MB"}, {"starting_time": 1710647251068, "ending_time": 1710647257354}]},
-        {"label": "summaryLibrary (48)", "cached": false, "index": 0, "times": [{"starting_time": 1710647239387, "ending_time": 1710647239560}, {"starting_time": 1710647239560, "ending_time": 1710647251633, "label": "19.7s \/ 51.8 MB"}, {"starting_time": 1710647251633, "ending_time": 1710647259093}]},
-        {"label": "summaryLibrary (47)", "cached": false, "index": 0, "times": [{"starting_time": 1710647239445, "ending_time": 1710647239562}, {"starting_time": 1710647239562, "ending_time": 1710647250452, "label": "19.1s \/ 52.9 MB"}, {"starting_time": 1710647250452, "ending_time": 1710647258587}]},
-        {"label": "summaryLibrary (42)", "cached": false, "index": 0, "times": [{"starting_time": 1710647239501, "ending_time": 1710647239563}, {"starting_time": 1710647239563, "ending_time": 1710647256959, "label": "20.5s \/ 155 MB"}, {"starting_time": 1710647256959, "ending_time": 1710647259974}]},
-        {"label": "summaryLibrary (25)", "cached": false, "index": 0, "times": [{"starting_time": 1710647239584, "ending_time": 1710647239760}, {"starting_time": 1710647239760, "ending_time": 1710647252227, "label": "18.1s \/ 57.7 MB"}, {"starting_time": 1710647252227, "ending_time": 1710647257674}]},
-        {"label": "summaryLibrary (7)", "cached": false, "index": 0, "times": [{"starting_time": 1710647239705, "ending_time": 1710647239961}, {"starting_time": 1710647239961, "ending_time": 1710647250901, "label": "14.9s \/ 59.1 MB"}, {"starting_time": 1710647250901, "ending_time": 1710647254651}]},
-        {"label": "quantification_table_reformatted (1)", "cached": false, "index": 3, "times": [{"starting_time": 1710647239842, "ending_time": 1710647239963}, {"starting_time": 1710647239963, "ending_time": 1710647259798, "label": "26.3s \/ 125.6 MB"}, {"starting_time": 1710647259798, "ending_time": 1710647266156}]},
-        {"label": "summaryLibrary (16)", "cached": false, "index": 0, "times": [{"starting_time": 1710647239903, "ending_time": 1710647240061}, {"starting_time": 1710647240061, "ending_time": 1710647264901, "label": "29.9s \/ 738.4 MB"}, {"starting_time": 1710647264901, "ending_time": 1710647269764}]},
-        {"label": "summaryLibrary (34)", "cached": false, "index": 0, "times": [{"starting_time": 1710647239992, "ending_time": 1710647240262}, {"starting_time": 1710647240262, "ending_time": 1710647251160, "label": "17.3s \/ 58.5 MB"}, {"starting_time": 1710647251160, "ending_time": 1710647257277}]},
-        {"label": "summaryLibrary (30)", "cached": false, "index": 0, "times": [{"starting_time": 1710647240094, "ending_time": 1710647240277}, {"starting_time": 1710647240277, "ending_time": 1710647252723, "label": "16.2s \/ 51.8 MB"}, {"starting_time": 1710647252723, "ending_time": 1710647256296}]},
-        {"label": "summaryLibrary (51)", "cached": false, "index": 0, "times": [{"starting_time": 1710647240243, "ending_time": 1710647240363}, {"starting_time": 1710647240363, "ending_time": 1710647252518, "label": "17.6s \/ 81.9 MB"}, {"starting_time": 1710647252518, "ending_time": 1710647257849}]},
-        {"label": "summaryLibrary (11)", "cached": false, "index": 0, "times": [{"starting_time": 1710647240336, "ending_time": 1710647240462}, {"starting_time": 1710647240462, "ending_time": 1710647255259, "label": "19.1s \/ 57.8 MB"}, {"starting_time": 1710647255259, "ending_time": 1710647259402}]},
-        {"label": "summaryLibrary (21)", "cached": false, "index": 0, "times": [{"starting_time": 1710647240448, "ending_time": 1710647240564}, {"starting_time": 1710647240564, "ending_time": 1710647251562, "label": "17.8s \/ 50.6 MB"}, {"starting_time": 1710647251562, "ending_time": 1710647258259}]},
-        {"label": "summaryLibrary (22)", "cached": false, "index": 0, "times": [{"starting_time": 1710647240594, "ending_time": 1710647240764}, {"starting_time": 1710647240764, "ending_time": 1710647250558, "label": "16.5s \/ 42.8 MB"}, {"starting_time": 1710647250558, "ending_time": 1710647257133}]},
-        {"label": "summaryLibrary (17)", "cached": false, "index": 0, "times": [{"starting_time": 1710647240728, "ending_time": 1710647240864}, {"starting_time": 1710647240864, "ending_time": 1710647252750, "label": "17s \/ 66.9 MB"}, {"starting_time": 1710647252750, "ending_time": 1710647257707}]},
-        {"label": "summaryLibrary (54)", "cached": false, "index": 0, "times": [{"starting_time": 1710647240807, "ending_time": 1710647241653}, {"starting_time": 1710647241653, "ending_time": 1710647250585, "label": "14.6s \/ 42.8 MB"}, {"starting_time": 1710647250585, "ending_time": 1710647255396}]},
-        {"label": "summaryLibrary (26)", "cached": false, "index": 0, "times": [{"starting_time": 1710647241676, "ending_time": 1710647241902}, {"starting_time": 1710647241902, "ending_time": 1710647252127, "label": "15.9s \/ 47.8 MB"}, {"starting_time": 1710647252127, "ending_time": 1710647257572}]},
-        {"label": "summaryLibrary (39)", "cached": false, "index": 0, "times": [{"starting_time": 1710647242049, "ending_time": 1710647242203}, {"starting_time": 1710647242203, "ending_time": 1710647261317, "label": "24.7s \/ 336.2 MB"}, {"starting_time": 1710647261317, "ending_time": 1710647266774}]},
-        {"label": "summaryLibrary (4)", "cached": false, "index": 0, "times": [{"starting_time": 1710647242134, "ending_time": 1710647242304}, {"starting_time": 1710647242304, "ending_time": 1710647256336, "label": "18.7s \/ 52.9 MB"}, {"starting_time": 1710647256336, "ending_time": 1710647260852}]},
-        {"label": "summaryLibrary (1)", "cached": false, "index": 0, "times": [{"starting_time": 1710647242262, "ending_time": 1710647242403}, {"starting_time": 1710647242403, "ending_time": 1710647254522, "label": "18.4s \/ 61.9 MB"}, {"starting_time": 1710647254522, "ending_time": 1710647260657}]},
-        {"label": "summaryLibrary (31)", "cached": false, "index": 0, "times": [{"starting_time": 1710647242368, "ending_time": 1710647242503}, {"starting_time": 1710647242503, "ending_time": 1710647252967, "label": "18.1s \/ 47.8 MB"}, {"starting_time": 1710647252967, "ending_time": 1710647260459}]},
-        {"label": "summaryLibrary (36)", "cached": false, "index": 0, "times": [{"starting_time": 1710647242432, "ending_time": 1710647242804}, {"starting_time": 1710647242804, "ending_time": 1710647306053, "label": "1m 8s \/ 3 GB"}, {"starting_time": 1710647306053, "ending_time": 1710647310104}]},
-        {"label": "summaryLibrary (44)", "cached": false, "index": 0, "times": [{"starting_time": 1710647242756, "ending_time": 1710647242903}, {"starting_time": 1710647242903, "ending_time": 1710647253658, "label": "15.5s \/ 55.1 MB"}, {"starting_time": 1710647253658, "ending_time": 1710647258209}]},
-        {"label": "calculateGroupings (1)", "cached": false, "index": 4, "times": [{"starting_time": 1710647266363, "ending_time": 1710647266470}, {"starting_time": 1710647266470, "ending_time": 1710652498590, "label": "1h 27m 14s \/ 821.6 MB"}, {"starting_time": 1710652498590, "ending_time": 1710652500507}]},
-        {"label": "filter_spectra (1)", "cached": false, "index": 5, "times": [{"starting_time": 1710647266577, "ending_time": 1710647266975}, {"starting_time": 1710647266975, "ending_time": 1710647320949, "label": "58.4s \/ 303.8 MB"}, {"starting_time": 1710647320949, "ending_time": 1710647324931}]},
-        {"label": "librarySearchData (45)", "cached": false, "index": 6, "times": [{"starting_time": 1710647325771, "ending_time": 1710647326163}, {"starting_time": 1710647326163, "ending_time": 1710647724354, "label": "6m 42s \/ 117 MB"}, {"starting_time": 1710647724354, "ending_time": 1710647727686}]},
-        {"label": "librarySearchData (47)", "cached": false, "index": 6, "times": [{"starting_time": 1710647325857, "ending_time": 1710647326165}, {"starting_time": 1710647326165, "ending_time": 1710647694528, "label": "6m 11s \/ 117.1 MB"}, {"starting_time": 1710647694528, "ending_time": 1710647696712}]},
-        {"label": "librarySearchData (37)", "cached": false, "index": 6, "times": [{"starting_time": 1710647325992, "ending_time": 1710647326263}, {"starting_time": 1710647326263, "ending_time": 1710648025705, "label": "11m 43s \/ 132.8 MB"}, {"starting_time": 1710648025705, "ending_time": 1710648028939}]},
-        {"label": "librarySearchData (15)", "cached": false, "index": 6, "times": [{"starting_time": 1710647326071, "ending_time": 1710647326264}, {"starting_time": 1710647326264, "ending_time": 1710649109757, "label": "29m 47s \/ 125 MB"}, {"starting_time": 1710649109757, "ending_time": 1710649113367}]},
-        {"label": "librarySearchData (32)", "cached": false, "index": 6, "times": [{"starting_time": 1710647326188, "ending_time": 1710647326369}, {"starting_time": 1710647326369, "ending_time": 1710647457868, "label": "2m 15s \/ 117.6 MB"}, {"starting_time": 1710647457868, "ending_time": 1710647461388}]},
-        {"label": "librarySearchData (4)", "cached": false, "index": 6, "times": [{"starting_time": 1710647326328, "ending_time": 1710647326770}, {"starting_time": 1710647326770, "ending_time": 1710647477216, "label": "2m 35s \/ 116.4 MB"}, {"starting_time": 1710647477216, "ending_time": 1710647481056}]},
-        {"label": "librarySearchData (14)", "cached": false, "index": 6, "times": [{"starting_time": 1710647326462, "ending_time": 1710647326772}, {"starting_time": 1710647326772, "ending_time": 1710647433613, "label": "1m 50s \/ 117.6 MB"}, {"starting_time": 1710647433613, "ending_time": 1710647436908}]},
-        {"label": "librarySearchData (16)", "cached": false, "index": 6, "times": [{"starting_time": 1710647326801, "ending_time": 1710647326878}, {"starting_time": 1710647326878, "ending_time": 1710648536347, "label": "20m 15s \/ 118.4 MB"}, {"starting_time": 1710648536347, "ending_time": 1710648541568}]},
-        {"label": "librarySearchData (27)", "cached": false, "index": 6, "times": [{"starting_time": 1710647326863, "ending_time": 1710647326979}, {"starting_time": 1710647326979, "ending_time": 1710683634892, "label": "10h 5m 12s \/ 666.6 MB"}, {"starting_time": 1710683634892, "ending_time": 1710683638457}]},
-        {"label": "librarySearchData (24)", "cached": false, "index": 6, "times": [{"starting_time": 1710647326939, "ending_time": 1710647326981}, {"starting_time": 1710647326981, "ending_time": 1710648738445, "label": "23m 36s \/ 155.2 MB"}, {"starting_time": 1710648738445, "ending_time": 1710648742638}]},
-        {"label": "librarySearchData (13)", "cached": false, "index": 6, "times": [{"starting_time": 1710647326994, "ending_time": 1710647327079}, {"starting_time": 1710647327079, "ending_time": 1710647536373, "label": "3m 33s \/ 115.3 MB"}, {"starting_time": 1710647536373, "ending_time": 1710647539644}]},
-        {"label": "librarySearchData (50)", "cached": false, "index": 6, "times": [{"starting_time": 1710647327128, "ending_time": 1710647327283}, {"starting_time": 1710647327283, "ending_time": 1710655451217, "label": "2h 15m 31s \/ 317.2 MB"}, {"starting_time": 1710655451217, "ending_time": 1710655457884}]},
-        {"label": "librarySearchData (53)", "cached": false, "index": 6, "times": [{"starting_time": 1710647327235, "ending_time": 1710647327385}, {"starting_time": 1710647327385, "ending_time": 1710650533907, "label": "53m 30s \/ 139.4 MB"}, {"starting_time": 1710650533907, "ending_time": 1710650537163}]},
-        {"label": "librarySearchData (30)", "cached": false, "index": 6, "times": [{"starting_time": 1710647327271, "ending_time": 1710647327387}, {"starting_time": 1710647327387, "ending_time": 1710647712971, "label": "6m 31s \/ 119.5 MB"}, {"starting_time": 1710647712971, "ending_time": 1710647718585}]},
-        {"label": "librarySearchData (10)", "cached": false, "index": 6, "times": [{"starting_time": 1710647327302, "ending_time": 1710647327485}, {"starting_time": 1710647327485, "ending_time": 1710647962895, "label": "10m 41s \/ 118.7 MB"}, {"starting_time": 1710647962895, "ending_time": 1710647968399}]},
-        {"label": "librarySearchData (28)", "cached": false, "index": 6, "times": [{"starting_time": 1710647327381, "ending_time": 1710647327487}, {"starting_time": 1710647327487, "ending_time": 1710647551407, "label": "3m 49s \/ 117.6 MB"}, {"starting_time": 1710647551407, "ending_time": 1710647556610}]},
-        {"label": "librarySearchData (1)", "cached": false, "index": 6, "times": [{"starting_time": 1710647327474, "ending_time": 1710647327585}, {"starting_time": 1710647327585, "ending_time": 1710647990558, "label": "11m 8s \/ 116.3 MB"}, {"starting_time": 1710647990558, "ending_time": 1710647994987}]},
-        {"label": "librarySearchData (19)", "cached": false, "index": 6, "times": [{"starting_time": 1710647327553, "ending_time": 1710647327685}, {"starting_time": 1710647327685, "ending_time": 1710670582224, "label": "6h 27m 37s \/ 1.1 GB"}, {"starting_time": 1710670582224, "ending_time": 1710670584689}]},
-        {"label": "librarySearchData (54)", "cached": false, "index": 6, "times": [{"starting_time": 1710647327632, "ending_time": 1710647327687}, {"starting_time": 1710647327687, "ending_time": 1710647550010, "label": "3m 47s \/ 116.4 MB"}, {"starting_time": 1710647550010, "ending_time": 1710647554883}]},
-        {"label": "librarySearchData (26)", "cached": false, "index": 6, "times": [{"starting_time": 1710647327713, "ending_time": 1710647327786}, {"starting_time": 1710647327786, "ending_time": 1710647999443, "label": "11m 19s \/ 132.7 MB"}, {"starting_time": 1710647999443, "ending_time": 1710648006274}]},
-        {"label": "librarySearchData (7)", "cached": false, "index": 6, "times": [{"starting_time": 1710647327906, "ending_time": 1710647327987}, {"starting_time": 1710647327987, "ending_time": 1710648442179, "label": "18m 41s \/ 122.8 MB"}, {"starting_time": 1710648442179, "ending_time": 1710648448753}]},
-        {"label": "librarySearchData (40)", "cached": false, "index": 6, "times": [{"starting_time": 1710647327994, "ending_time": 1710647328187}, {"starting_time": 1710647328187, "ending_time": 1710647557272, "label": "3m 56s \/ 117.6 MB"}, {"starting_time": 1710647557272, "ending_time": 1710647564079}]},
-        {"label": "librarySearchData (52)", "cached": false, "index": 6, "times": [{"starting_time": 1710647328075, "ending_time": 1710647328189}, {"starting_time": 1710647328189, "ending_time": 1710655142027, "label": "2h 10m 17s \/ 159.2 MB"}, {"starting_time": 1710655142027, "ending_time": 1710655145180}]},
-        {"label": "librarySearchData (22)", "cached": false, "index": 6, "times": [{"starting_time": 1710647328145, "ending_time": 1710647328288}, {"starting_time": 1710647328288, "ending_time": 1710648996335, "label": "27m 54s \/ 190.9 MB"}, {"starting_time": 1710648996335, "ending_time": 1710649001648}]},
-        {"label": "librarySearchData (29)", "cached": false, "index": 6, "times": [{"starting_time": 1710647328186, "ending_time": 1710647328290}, {"starting_time": 1710647328290, "ending_time": 1710652100255, "label": "1h 19m 35s \/ 168 MB"}, {"starting_time": 1710652100255, "ending_time": 1710652103234}]},
-        {"label": "librarySearchData (21)", "cached": false, "index": 6, "times": [{"starting_time": 1710647328259, "ending_time": 1710647328389}, {"starting_time": 1710647328389, "ending_time": 1710650589192, "label": "54m 26s \/ 156.7 MB"}, {"starting_time": 1710650589192, "ending_time": 1710650594387}]},
-        {"label": "librarySearchData (46)", "cached": false, "index": 6, "times": [{"starting_time": 1710647328366, "ending_time": 1710647328489}, {"starting_time": 1710647328489, "ending_time": 1710648877213, "label": "25m 52s \/ 122.6 MB"}, {"starting_time": 1710648877213, "ending_time": 1710648880797}]},
-        {"label": "librarySearchData (8)", "cached": false, "index": 6, "times": [{"starting_time": 1710647328437, "ending_time": 1710647328490}, {"starting_time": 1710647328490, "ending_time": 1710648101635, "label": "13m \/ 117.9 MB"}, {"starting_time": 1710648101635, "ending_time": 1710648108073}]},
-        {"label": "librarySearchData (41)", "cached": false, "index": 6, "times": [{"starting_time": 1710647328484, "ending_time": 1710647328588}, {"starting_time": 1710647328588, "ending_time": 1710647905403, "label": "9m 41s \/ 119.7 MB"}, {"starting_time": 1710647905403, "ending_time": 1710647909537}]},
-        {"label": "librarySearchData (44)", "cached": false, "index": 6, "times": [{"starting_time": 1710647328566, "ending_time": 1710647328689}, {"starting_time": 1710647328689, "ending_time": 1710647561818, "label": "3m 58s \/ 115.7 MB"}, {"starting_time": 1710647561818, "ending_time": 1710647566544}]},
-        {"label": "librarySearchData (18)", "cached": false, "index": 6, "times": [{"starting_time": 1710647328672, "ending_time": 1710647328791}, {"starting_time": 1710647328791, "ending_time": 1710647567237, "label": "4m 2s \/ 124.2 MB"}, {"starting_time": 1710647567237, "ending_time": 1710647570594}]},
-        {"label": "librarySearchData (38)", "cached": false, "index": 6, "times": [{"starting_time": 1710647328785, "ending_time": 1710647328892}, {"starting_time": 1710647328892, "ending_time": 1710647443690, "label": "1m 58s \/ 111.9 MB"}, {"starting_time": 1710647443690, "ending_time": 1710647446606}]},
-        {"label": "librarySearchData (33)", "cached": false, "index": 6, "times": [{"starting_time": 1710647328928, "ending_time": 1710647328992}, {"starting_time": 1710647328992, "ending_time": 1710648725495, "label": "23m 20s \/ 121.8 MB"}, {"starting_time": 1710648725495, "ending_time": 1710648729034}]},
-        {"label": "librarySearchData (39)", "cached": false, "index": 6, "times": [{"starting_time": 1710647329034, "ending_time": 1710647329092}, {"starting_time": 1710647329092, "ending_time": 1710647771951, "label": "7m 28s \/ 118.7 MB"}, {"starting_time": 1710647771951, "ending_time": 1710647777369}]},
-        {"label": "librarySearchData (9)", "cached": false, "index": 6, "times": [{"starting_time": 1710647329148, "ending_time": 1710647329192}, {"starting_time": 1710647329192, "ending_time": 1710650694457, "label": "56m 12s \/ 130.3 MB"}, {"starting_time": 1710650694457, "ending_time": 1710650701566}]},
-        {"label": "librarySearchData (36)", "cached": false, "index": 6, "times": [{"starting_time": 1710647329244, "ending_time": 1710647329292}, {"starting_time": 1710647329292, "ending_time": 1710647588272, "label": "4m 26s \/ 120.6 MB"}, {"starting_time": 1710647588272, "ending_time": 1710647595302}]},
-        {"label": "librarySearchData (42)", "cached": false, "index": 6, "times": [{"starting_time": 1710647329329, "ending_time": 1710647329392}, {"starting_time": 1710647329392, "ending_time": 1710647789313, "label": "7m 45s \/ 121 MB"}, {"starting_time": 1710647789313, "ending_time": 1710647794607}]},
-        {"label": "librarySearchData (49)", "cached": false, "index": 6, "times": [{"starting_time": 1710647329397, "ending_time": 1710647329492}, {"starting_time": 1710647329492, "ending_time": 1710647505309, "label": "3m 2s \/ 117 MB"}, {"starting_time": 1710647505309, "ending_time": 1710647511569}]},
-        {"label": "librarySearchData (3)", "cached": false, "index": 6, "times": [{"starting_time": 1710647329449, "ending_time": 1710647329494}, {"starting_time": 1710647329494, "ending_time": 1710647447354, "label": "2m 4s \/ 114.2 MB"}, {"starting_time": 1710647447354, "ending_time": 1710647453348}]},
-        {"label": "librarySearchData (12)", "cached": false, "index": 6, "times": [{"starting_time": 1710647329507, "ending_time": 1710647329592}, {"starting_time": 1710647329592, "ending_time": 1710647573808, "label": "4m 12s \/ 115.6 MB"}, {"starting_time": 1710647573808, "ending_time": 1710647581092}]},
-        {"label": "librarySearchData (17)", "cached": false, "index": 6, "times": [{"starting_time": 1710647329591, "ending_time": 1710647329793}, {"starting_time": 1710647329793, "ending_time": 1710648104049, "label": "13m 3s \/ 125.2 MB"}, {"starting_time": 1710648104049, "ending_time": 1710648112189}]},
-        {"label": "librarySearchData (20)", "cached": false, "index": 6, "times": [{"starting_time": 1710647329704, "ending_time": 1710647329795}, {"starting_time": 1710647329795, "ending_time": 1710650686840, "label": "56m 3s \/ 128.9 MB"}, {"starting_time": 1710650686840, "ending_time": 1710650692910}]},
-        {"label": "librarySearchData (34)", "cached": false, "index": 6, "times": [{"starting_time": 1710647329759, "ending_time": 1710647329893}, {"starting_time": 1710647329893, "ending_time": 1710650239263, "label": "48m 34s \/ 132.7 MB"}, {"starting_time": 1710650239263, "ending_time": 1710650243736}]},
-        {"label": "librarySearchData (25)", "cached": false, "index": 6, "times": [{"starting_time": 1710647329809, "ending_time": 1710647329895}, {"starting_time": 1710647329895, "ending_time": 1710657935824, "label": "2h 56m 51s \/ 179.1 MB"}, {"starting_time": 1710657935824, "ending_time": 1710657940937}]},
-        {"label": "librarySearchData (5)", "cached": false, "index": 6, "times": [{"starting_time": 1710647329871, "ending_time": 1710647329993}, {"starting_time": 1710647329993, "ending_time": 1710647834780, "label": "8m 31s \/ 115.3 MB"}, {"starting_time": 1710647834780, "ending_time": 1710647841266}]},
-        {"label": "librarySearchData (11)", "cached": false, "index": 6, "times": [{"starting_time": 1710647329929, "ending_time": 1710647329995}, {"starting_time": 1710647329995, "ending_time": 1710661625522, "label": "3h 58m 20s \/ 255.4 MB"}, {"starting_time": 1710661625522, "ending_time": 1710661630212}]},
-        {"label": "librarySearchData (51)", "cached": false, "index": 6, "times": [{"starting_time": 1710647329997, "ending_time": 1710647330094}, {"starting_time": 1710647330094, "ending_time": 1710647787706, "label": "7m 42s \/ 122.3 MB"}, {"starting_time": 1710647787706, "ending_time": 1710647792336}]},
-        {"label": "librarySearchData (31)", "cached": false, "index": 6, "times": [{"starting_time": 1710647330101, "ending_time": 1710647330295}, {"starting_time": 1710647330295, "ending_time": 1710648956209, "label": "27m 13s \/ 121.5 MB"}, {"starting_time": 1710648956209, "ending_time": 1710648962705}]},
-        {"label": "librarySearchData (43)", "cached": false, "index": 6, "times": [{"starting_time": 1710647330159, "ending_time": 1710647330195}, {"starting_time": 1710647330195, "ending_time": 1710647935738, "label": "10m 12s \/ 115.3 MB"}, {"starting_time": 1710647935738, "ending_time": 1710647942449}]},
-        {"label": "librarySearchData (48)", "cached": false, "index": 6, "times": [{"starting_time": 1710647330304, "ending_time": 1710647330395}, {"starting_time": 1710647330395, "ending_time": 1710648472526, "label": "19m 6s \/ 118.6 MB"}, {"starting_time": 1710648472526, "ending_time": 1710648476232}]},
-        {"label": "librarySearchData (35)", "cached": false, "index": 6, "times": [{"starting_time": 1710647330400, "ending_time": 1710647330494}, {"starting_time": 1710647330494, "ending_time": 1710647605841, "label": "4m 42s \/ 122 MB"}, {"starting_time": 1710647605841, "ending_time": 1710647612605}]},
-        {"label": "librarySearchData (6)", "cached": false, "index": 6, "times": [{"starting_time": 1710647330504, "ending_time": 1710647330694}, {"starting_time": 1710647330694, "ending_time": 1710647856372, "label": "8m 53s \/ 119.2 MB"}, {"starting_time": 1710647856372, "ending_time": 1710647863483}]},
-        {"label": "librarySearchData (2)", "cached": false, "index": 6, "times": [{"starting_time": 1710647330588, "ending_time": 1710647330696}, {"starting_time": 1710647330696, "ending_time": 1710670250615, "label": "6h 22m 4s \/ 281.6 MB"}, {"starting_time": 1710670250615, "ending_time": 1710670254395}]},
-        {"label": "librarySearchData (23)", "cached": false, "index": 6, "times": [{"starting_time": 1710647330682, "ending_time": 1710647330795}, {"starting_time": 1710647330795, "ending_time": 1710648196351, "label": "14m 30s \/ 117.6 MB"}, {"starting_time": 1710648196351, "ending_time": 1710648200436}]},
-        {"label": "networkingGNPSPrepParams (1)", "cached": false, "index": 7, "times": [{"starting_time": 1710647330762, "ending_time": 1710647330895}, {"starting_time": 1710647330895, "ending_time": 1710647337421, "label": "10.7s \/ 11.8 MB"}, {"starting_time": 1710647337421, "ending_time": 1710647341446}]},
-        {"label": "calculatePairs (8)", "cached": false, "index": 8, "times": [{"starting_time": 1710647341968, "ending_time": 1710647342074}, {"starting_time": 1710647342074, "ending_time": 1710648029368, "label": "11m 31s \/ 68.6 MB"}, {"starting_time": 1710648029368, "ending_time": 1710648033049}]},
-        {"label": "calculatePairs (3)", "cached": false, "index": 8, "times": [{"starting_time": 1710647342028, "ending_time": 1710647342076}, {"starting_time": 1710647342076, "ending_time": 1710648017245, "label": "11m 20s \/ 68.6 MB"}, {"starting_time": 1710648017245, "ending_time": 1710648022210}]},
-        {"label": "calculatePairs (9)", "cached": false, "index": 8, "times": [{"starting_time": 1710647342138, "ending_time": 1710647342276}, {"starting_time": 1710647342276, "ending_time": 1710648141273, "label": "13m 23s \/ 68.1 MB"}, {"starting_time": 1710648141273, "ending_time": 1710648144985}]},
-        {"label": "calculatePairs (2)", "cached": false, "index": 8, "times": [{"starting_time": 1710647342309, "ending_time": 1710647342477}, {"starting_time": 1710647342477, "ending_time": 1710648191525, "label": "14m 14s \/ 68.6 MB"}, {"starting_time": 1710648191525, "ending_time": 1710648196535}]},
-        {"label": "calculatePairs (10)", "cached": false, "index": 8, "times": [{"starting_time": 1710647342412, "ending_time": 1710647342478}, {"starting_time": 1710647342478, "ending_time": 1710647916408, "label": "9m 38s \/ 68.6 MB"}, {"starting_time": 1710647916408, "ending_time": 1710647920351}]},
-        {"label": "calculatePairs (12)", "cached": false, "index": 8, "times": [{"starting_time": 1710647342539, "ending_time": 1710647342677}, {"starting_time": 1710647342677, "ending_time": 1710647892333, "label": "9m 13s \/ 68.1 MB"}, {"starting_time": 1710647892333, "ending_time": 1710647895899}]},
-        {"label": "calculatePairs (14)", "cached": false, "index": 8, "times": [{"starting_time": 1710647342602, "ending_time": 1710647342777}, {"starting_time": 1710647342777, "ending_time": 1710647601390, "label": "4m 24s \/ 68.1 MB"}, {"starting_time": 1710647601390, "ending_time": 1710647606566}]},
-        {"label": "calculatePairs (7)", "cached": false, "index": 8, "times": [{"starting_time": 1710647342655, "ending_time": 1710647342779}, {"starting_time": 1710647342779, "ending_time": 1710647785173, "label": "7m 29s \/ 68.6 MB"}, {"starting_time": 1710647785173, "ending_time": 1710647791308}]},
-        {"label": "calculatePairs (5)", "cached": false, "index": 8, "times": [{"starting_time": 1710647342764, "ending_time": 1710647343080}, {"starting_time": 1710647343080, "ending_time": 1710647399316, "label": "1m 3s \/ 68.1 MB"}, {"starting_time": 1710647399316, "ending_time": 1710647405461}]},
-        {"label": "calculatePairs (4)", "cached": false, "index": 8, "times": [{"starting_time": 1710647342963, "ending_time": 1710647343082}, {"starting_time": 1710647343082, "ending_time": 1710647847671, "label": "8m 31s \/ 68.6 MB"}, {"starting_time": 1710647847671, "ending_time": 1710647853596}]},
-        {"label": "calculatePairs (13)", "cached": false, "index": 8, "times": [{"starting_time": 1710647343234, "ending_time": 1710647343281}, {"starting_time": 1710647343281, "ending_time": 1710647785744, "label": "7m 30s \/ 68.6 MB"}, {"starting_time": 1710647785744, "ending_time": 1710647792748}]},
-        {"label": "calculatePairs (11)", "cached": false, "index": 8, "times": [{"starting_time": 1710647343336, "ending_time": 1710647343483}, {"starting_time": 1710647343483, "ending_time": 1710648079043, "label": "12m 22s \/ 67.5 MB"}, {"starting_time": 1710648079043, "ending_time": 1710648085552}]},
-        {"label": "calculatePairs (6)", "cached": false, "index": 8, "times": [{"starting_time": 1710647343440, "ending_time": 1710647343485}, {"starting_time": 1710647343485, "ending_time": 1710648206098, "label": "14m 26s \/ 68.6 MB"}, {"starting_time": 1710648206098, "ending_time": 1710648209771}]},
-        {"label": "calculatePairs (1)", "cached": false, "index": 8, "times": [{"starting_time": 1710647343574, "ending_time": 1710647343687}, {"starting_time": 1710647343687, "ending_time": 1710647525309, "label": "3m 7s \/ 68.6 MB"}, {"starting_time": 1710647525309, "ending_time": 1710647530309}]},
-        {"label": "filterNetwork (1)", "cached": false, "index": 9, "times": [{"starting_time": 1710648210890, "ending_time": 1710648210987}, {"starting_time": 1710648210987, "ending_time": 1710648298164, "label": "1m 32s \/ 503.7 MB"}, {"starting_time": 1710648298164, "ending_time": 1710648302433}]},
-        {"label": "librarymergeResults", "cached": false, "index": 10, "times": [{"starting_time": 1710683638777, "ending_time": 1710683638857}, {"starting_time": 1710683638857, "ending_time": 1710683640630, "label": "2.7s \/ 54 MB"}, {"starting_time": 1710683640630, "ending_time": 1710683641514}]},
-        {"label": "librarygetGNPSAnnotations (1)", "cached": false, "index": 11, "times": [{"starting_time": 1710683641539, "ending_time": 1710683641614}, {"starting_time": 1710683641614, "ending_time": 1710683950011, "label": "5m 9s \/ 86.6 MB"}, {"starting_time": 1710683950011, "ending_time": 1710683950462}]},
-        {"label": "enrichClusterSummary (1)", "cached": false, "index": 12, "times": [{"starting_time": 1710683950499, "ending_time": 1710683950562}, {"starting_time": 1710683950562, "ending_time": 1710683953517, "label": "3.5s \/ 120.1 MB"}, {"starting_time": 1710683953517, "ending_time": 1710683953969}]},
-        {"label": "createNetworkGraphML (1)", "cached": false, "index": 13, "times": [{"starting_time": 1710683953989, "ending_time": 1710683954069}, {"starting_time": 1710683954069, "ending_time": 1710683996776, "label": "43.4s \/ 901.3 MB"}, {"starting_time": 1710683996776, "ending_time": 1710683997360}]}
+        {"label": "quantification_table_reformatted (1)", "cached": false, "index": 0, "times": [{"starting_time": 1752473937715, "ending_time": 1752473942031}, {"starting_time": 1752473942031, "ending_time": 1752473947143, "label": "9.3s \/ 120.2 MB"}]},
+        {"label": "summaryLibrary (11)", "cached": false, "index": 1, "times": [{"starting_time": 1752473937742, "ending_time": 1752473942134}, {"starting_time": 1752473942134, "ending_time": 1752473944800, "label": "9.3s \/ 38 MB"}, {"starting_time": 1752473944800, "ending_time": 1752473947033}]},
+        {"label": "summaryLibrary (4)", "cached": false, "index": 1, "times": [{"starting_time": 1752473937766, "ending_time": 1752473942138}, {"starting_time": 1752473942138, "ending_time": 1752473944827, "label": "9.3s \/ 47 MB"}, {"starting_time": 1752473944827, "ending_time": 1752473947035}]},
+        {"label": "summaryLibrary (10)", "cached": false, "index": 1, "times": [{"starting_time": 1752473937788, "ending_time": 1752473942141}, {"starting_time": 1752473942141, "ending_time": 1752473946448, "label": "9.2s \/ 100.9 MB"}, {"starting_time": 1752473946448, "ending_time": 1752473947036}]},
+        {"label": "summaryLibrary (6)", "cached": false, "index": 1, "times": [{"starting_time": 1752473937810, "ending_time": 1752473942143}, {"starting_time": 1752473942143, "ending_time": 1752473944799, "label": "4.3s \/ 24 MB"}]},
+        {"label": "summaryLibrary (8)", "cached": false, "index": 1, "times": [{"starting_time": 1752473937831, "ending_time": 1752473942153}, {"starting_time": 1752473942153, "ending_time": 1752473947397, "label": "9.2s \/ 495.3 MB"}]},
+        {"label": "summaryLibrary (14)", "cached": false, "index": 1, "times": [{"starting_time": 1752473937852, "ending_time": 1752473942206}, {"starting_time": 1752473942206, "ending_time": 1752473944935, "label": "4.4s \/ 49 MB"}]},
+        {"label": "summaryLibrary (5)", "cached": false, "index": 1, "times": [{"starting_time": 1752473937876, "ending_time": 1752473942210}, {"starting_time": 1752473942210, "ending_time": 1752473948732, "label": "9.2s \/ 434.1 MB"}]},
+        {"label": "filesummary (1)", "cached": false, "index": 2, "times": [{"starting_time": 1752473937901, "ending_time": 1752473942213}, {"starting_time": 1752473942213, "ending_time": 1752473944992, "label": "9.1s \/ 47 MB"}, {"starting_time": 1752473944992, "ending_time": 1752473947041}]},
+        {"label": "summaryLibrary (1)", "cached": false, "index": 1, "times": [{"starting_time": 1752473937925, "ending_time": 1752473942215}, {"starting_time": 1752473942215, "ending_time": 1752473944931, "label": "9.1s \/ 31 MB"}, {"starting_time": 1752473944931, "ending_time": 1752473947043}]},
+        {"label": "summaryLibrary (7)", "cached": false, "index": 1, "times": [{"starting_time": 1752473937946, "ending_time": 1752473942218}, {"starting_time": 1752473942218, "ending_time": 1752473944973, "label": "4.3s \/ 48 MB"}]},
+        {"label": "summaryLibrary (3)", "cached": false, "index": 1, "times": [{"starting_time": 1752473937971, "ending_time": 1752473942222}, {"starting_time": 1752473942222, "ending_time": 1752473943816, "label": "9.1s \/ 56 MB"}, {"starting_time": 1752473943816, "ending_time": 1752473947048}]},
+        {"label": "summaryLibrary (15)", "cached": false, "index": 1, "times": [{"starting_time": 1752473937993, "ending_time": 1752473942223}, {"starting_time": 1752473942223, "ending_time": 1752473944248, "label": "9.1s \/ 20 MB"}, {"starting_time": 1752473944248, "ending_time": 1752473947049}]},
+        {"label": "summaryLibrary (12)", "cached": false, "index": 1, "times": [{"starting_time": 1752473938013, "ending_time": 1752473942225}, {"starting_time": 1752473942225, "ending_time": 1752473944845, "label": "9s \/ 42 MB"}, {"starting_time": 1752473944845, "ending_time": 1752473947051}]},
+        {"label": "summaryLibrary (9)", "cached": false, "index": 1, "times": [{"starting_time": 1752473938033, "ending_time": 1752473942226}, {"starting_time": 1752473942226, "ending_time": 1752473944582, "label": "9s \/ 24 MB"}, {"starting_time": 1752473944582, "ending_time": 1752473947053}]},
+        {"label": "createMetadataFile", "cached": false, "index": 3, "times": [{"starting_time": 1752473938054, "ending_time": 1752473942232}, {"starting_time": 1752473942232, "ending_time": 1752473944100, "label": "9s \/ 21 MB"}, {"starting_time": 1752473944100, "ending_time": 1752473947054}]},
+        {"label": "summaryLibrary (16)", "cached": false, "index": 1, "times": [{"starting_time": 1752473938077, "ending_time": 1752473942234}, {"starting_time": 1752473942234, "ending_time": 1752473944279, "label": "9s \/ 21 MB"}, {"starting_time": 1752473944279, "ending_time": 1752473947056}]},
+        {"label": "summaryLibrary (2)", "cached": false, "index": 1, "times": [{"starting_time": 1752473938102, "ending_time": 1752473942236}, {"starting_time": 1752473942236, "ending_time": 1752473943972, "label": "9s \/ 51 MB"}, {"starting_time": 1752473943972, "ending_time": 1752473947058}]},
+        {"label": "summaryLibrary (13)", "cached": false, "index": 1, "times": [{"starting_time": 1752473938127, "ending_time": 1752473942239}, {"starting_time": 1752473942239, "ending_time": 1752473944073, "label": "8.9s \/ 40 MB"}, {"starting_time": 1752473944073, "ending_time": 1752473947060}]},
+        {"label": "summaryLibrary (17)", "cached": false, "index": 1, "times": [{"starting_time": 1752473942224, "ending_time": 1752473947061}, {"starting_time": 1752473947061, "ending_time": 1752473948939, "label": "4.8s \/ 37 MB"}]},
+        {"label": "summaryLibrary (18)", "cached": false, "index": 1, "times": [{"starting_time": 1752473942255, "ending_time": 1752473947065}, {"starting_time": 1752473947065, "ending_time": 1752473948542, "label": "4.8s \/ 66 MB"}]},
+        {"label": "summaryLibrary (19)", "cached": false, "index": 1, "times": [{"starting_time": 1752473942283, "ending_time": 1752473947069}, {"starting_time": 1752473947069, "ending_time": 1752473948586, "label": "4.8s \/ 135.9 MB"}]},
+        {"label": "summaryLibrary (20)", "cached": false, "index": 1, "times": [{"starting_time": 1752473947060, "ending_time": 1752473952032}, {"starting_time": 1752473952032, "ending_time": 1752473953704, "label": "5.1s \/ 51 MB"}]},
+        {"label": "summaryLibrary (21)", "cached": false, "index": 1, "times": [{"starting_time": 1752473947089, "ending_time": 1752473952119}, {"starting_time": 1752473952119, "ending_time": 1752473954436, "label": "5s \/ 49 MB"}]},
+        {"label": "summaryLibrary (22)", "cached": false, "index": 1, "times": [{"starting_time": 1752473947111, "ending_time": 1752473952125}, {"starting_time": 1752473952125, "ending_time": 1752473954025, "label": "5s \/ 47 MB"}]},
+        {"label": "summaryLibrary (23)", "cached": false, "index": 1, "times": [{"starting_time": 1752473947136, "ending_time": 1752473952128}, {"starting_time": 1752473952128, "ending_time": 1752473954147, "label": "5s \/ 50 MB"}]},
+        {"label": "summaryLibrary (24)", "cached": false, "index": 1, "times": [{"starting_time": 1752473947202, "ending_time": 1752473952132}, {"starting_time": 1752473952132, "ending_time": 1752473953633, "label": "4.9s \/ 9 MB"}]},
+        {"label": "summaryLibrary (25)", "cached": false, "index": 1, "times": [{"starting_time": 1752473947269, "ending_time": 1752473952134}, {"starting_time": 1752473952134, "ending_time": 1752473955065, "label": "9.8s \/ 20 MB"}, {"starting_time": 1752473955065, "ending_time": 1752473957033}]},
+        {"label": "summaryLibrary (26)", "cached": false, "index": 1, "times": [{"starting_time": 1752473947347, "ending_time": 1752473952136}, {"starting_time": 1752473952136, "ending_time": 1752473954642, "label": "9.7s \/ 33 MB"}, {"starting_time": 1752473954642, "ending_time": 1752473957035}]},
+        {"label": "summaryLibrary (27)", "cached": false, "index": 1, "times": [{"starting_time": 1752473947439, "ending_time": 1752473952140}, {"starting_time": 1752473952140, "ending_time": 1752473955225, "label": "9.6s \/ 19 MB"}, {"starting_time": 1752473955225, "ending_time": 1752473957036}]},
+        {"label": "summaryLibrary (29)", "cached": false, "index": 1, "times": [{"starting_time": 1752473947468, "ending_time": 1752473952142}, {"starting_time": 1752473952142, "ending_time": 1752473955080, "label": "9.6s \/ 51 MB"}, {"starting_time": 1752473955080, "ending_time": 1752473957037}]},
+        {"label": "summaryLibrary (28)", "cached": false, "index": 1, "times": [{"starting_time": 1752473947493, "ending_time": 1752473952144}, {"starting_time": 1752473952144, "ending_time": 1752473955603, "label": "9.5s \/ 269.2 MB"}, {"starting_time": 1752473955603, "ending_time": 1752473957039}]},
+        {"label": "summaryLibrary (30)", "cached": false, "index": 1, "times": [{"starting_time": 1752473947518, "ending_time": 1752473952146}, {"starting_time": 1752473952146, "ending_time": 1752473955468, "label": "9.5s \/ 278.5 MB"}, {"starting_time": 1752473955468, "ending_time": 1752473957041}]},
+        {"label": "summaryLibrary (31)", "cached": false, "index": 1, "times": [{"starting_time": 1752473947544, "ending_time": 1752473952148}, {"starting_time": 1752473952148, "ending_time": 1752473954693, "label": "9.5s \/ 16 MB"}, {"starting_time": 1752473954693, "ending_time": 1752473957043}]},
+        {"label": "summaryLibrary (32)", "cached": false, "index": 1, "times": [{"starting_time": 1752473947572, "ending_time": 1752473952151}, {"starting_time": 1752473952151, "ending_time": 1752473954071, "label": "9.5s \/ 7 MB"}, {"starting_time": 1752473954071, "ending_time": 1752473957044}]},
+        {"label": "summaryLibrary (33)", "cached": false, "index": 1, "times": [{"starting_time": 1752473947596, "ending_time": 1752473952152}, {"starting_time": 1752473952152, "ending_time": 1752473954680, "label": "9.5s \/ 28 MB"}, {"starting_time": 1752473954680, "ending_time": 1752473957046}]},
+        {"label": "summaryLibrary (34)", "cached": false, "index": 1, "times": [{"starting_time": 1752473947622, "ending_time": 1752473952154}, {"starting_time": 1752473952154, "ending_time": 1752473955108, "label": "9.4s \/ 19 MB"}, {"starting_time": 1752473955108, "ending_time": 1752473957049}]},
+        {"label": "summaryLibrary (35)", "cached": false, "index": 1, "times": [{"starting_time": 1752473947649, "ending_time": 1752473952155}, {"starting_time": 1752473952155, "ending_time": 1752473957144, "label": "9.4s \/ 760.8 MB"}]},
+        {"label": "calculateGroupings (1)", "cached": false, "index": 4, "times": [{"starting_time": 1752473947670, "ending_time": 1752473952157}, {"starting_time": 1752473952157, "ending_time": 1752475147150, "label": "20m \/ 791.9 MB"}, {"starting_time": 1752475147150, "ending_time": 1752475147172}]},
+        {"label": "createTallRawData (1)", "cached": false, "index": 5, "times": [{"starting_time": 1752473947693, "ending_time": 1752473952158}, {"starting_time": 1752473952158, "ending_time": 1752473963703, "label": "14.3s \/ 476.9 MB"}]},
+        {"label": "filter_spectra (1)", "cached": false, "index": 6, "times": [{"starting_time": 1752473947715, "ending_time": 1752473952160}, {"starting_time": 1752473952160, "ending_time": 1752473969686, "label": "19.3s \/ 413 MB"}]},
+        {"label": "summaryLibrary (36)", "cached": false, "index": 1, "times": [{"starting_time": 1752473952150, "ending_time": 1752473957052}, {"starting_time": 1752473957052, "ending_time": 1752473959142, "label": "4.9s \/ 115 MB"}]},
+        {"label": "summaryLibrary (37)", "cached": false, "index": 1, "times": [{"starting_time": 1752473952183, "ending_time": 1752473957055}, {"starting_time": 1752473957055, "ending_time": 1752473958912, "label": "4.9s \/ 31 MB"}]},
+        {"label": "summaryLibrary (38)", "cached": false, "index": 1, "times": [{"starting_time": 1752473952228, "ending_time": 1752473957058}, {"starting_time": 1752473957058, "ending_time": 1752473959010, "label": "4.8s \/ 54 MB"}]},
+        {"label": "summaryLibrary (39)", "cached": false, "index": 1, "times": [{"starting_time": 1752473952251, "ending_time": 1752473957061}, {"starting_time": 1752473957061, "ending_time": 1752473960434, "label": "9.8s \/ 17 MB"}, {"starting_time": 1752473960434, "ending_time": 1752473962035}]},
+        {"label": "summaryLibrary (40)", "cached": false, "index": 1, "times": [{"starting_time": 1752473952274, "ending_time": 1752473957063}, {"starting_time": 1752473957063, "ending_time": 1752473960034, "label": "9.8s \/ 19 MB"}, {"starting_time": 1752473960034, "ending_time": 1752473962037}]},
+        {"label": "summaryLibrary (41)", "cached": false, "index": 1, "times": [{"starting_time": 1752473957059, "ending_time": 1752473962038}, {"starting_time": 1752473962038, "ending_time": 1752473964964, "label": "10s \/ 50 MB"}, {"starting_time": 1752473964964, "ending_time": 1752473967037}]},
+        {"label": "summaryLibrary (42)", "cached": false, "index": 1, "times": [{"starting_time": 1752473957082, "ending_time": 1752473962044}, {"starting_time": 1752473962044, "ending_time": 1752473964788, "label": "10s \/ 109.3 MB"}, {"starting_time": 1752473964788, "ending_time": 1752473967039}]},
+        {"label": "summaryLibrary (43)", "cached": false, "index": 1, "times": [{"starting_time": 1752473957106, "ending_time": 1752473962049}, {"starting_time": 1752473962049, "ending_time": 1752473964560, "label": "9.9s \/ 12 MB"}, {"starting_time": 1752473964560, "ending_time": 1752473967046}]},
+        {"label": "summaryLibrary (44)", "cached": false, "index": 1, "times": [{"starting_time": 1752473957134, "ending_time": 1752473962051}, {"starting_time": 1752473962051, "ending_time": 1752473964881, "label": "9.9s \/ 152.1 MB"}, {"starting_time": 1752473964881, "ending_time": 1752473967048}]},
+        {"label": "summaryLibrary (45)", "cached": false, "index": 1, "times": [{"starting_time": 1752473957158, "ending_time": 1752473962052}, {"starting_time": 1752473962052, "ending_time": 1752473965225, "label": "9.9s \/ 163.5 MB"}, {"starting_time": 1752473965225, "ending_time": 1752473967049}]},
+        {"label": "summaryLibrary (47)", "cached": false, "index": 1, "times": [{"starting_time": 1752473957183, "ending_time": 1752473962054}, {"starting_time": 1752473962054, "ending_time": 1752473964561, "label": "9.9s \/ 11 MB"}, {"starting_time": 1752473964561, "ending_time": 1752473967051}]},
+        {"label": "summaryLibrary (48)", "cached": false, "index": 1, "times": [{"starting_time": 1752473957217, "ending_time": 1752473962056}, {"starting_time": 1752473962056, "ending_time": 1752473964625, "label": "9.8s \/ 10 MB"}, {"starting_time": 1752473964625, "ending_time": 1752473967052}]},
+        {"label": "summaryLibrary (46)", "cached": false, "index": 1, "times": [{"starting_time": 1752473957245, "ending_time": 1752473962057}, {"starting_time": 1752473962057, "ending_time": 1752473964678, "label": "9.8s \/ 54 MB"}, {"starting_time": 1752473964678, "ending_time": 1752473967054}]},
+        {"label": "summaryLibrary (51)", "cached": false, "index": 1, "times": [{"starting_time": 1752473957272, "ending_time": 1752473962058}, {"starting_time": 1752473962058, "ending_time": 1752473964765, "label": "9.8s \/ 11 MB"}, {"starting_time": 1752473964765, "ending_time": 1752473967056}]},
+        {"label": "summaryLibrary (50)", "cached": false, "index": 1, "times": [{"starting_time": 1752473957296, "ending_time": 1752473962060}, {"starting_time": 1752473962060, "ending_time": 1752473964865, "label": "4.8s \/ 39 MB"}]},
+        {"label": "summaryLibrary (49)", "cached": false, "index": 1, "times": [{"starting_time": 1752473957322, "ending_time": 1752473962063}, {"starting_time": 1752473962063, "ending_time": 1752473964765, "label": "9.7s \/ 33 MB"}, {"starting_time": 1752473964765, "ending_time": 1752473967058}]},
+        {"label": "summaryLibrary (52)", "cached": false, "index": 1, "times": [{"starting_time": 1752473957347, "ending_time": 1752473962065}, {"starting_time": 1752473962065, "ending_time": 1752473964940, "label": "9.7s \/ 40 MB"}, {"starting_time": 1752473964940, "ending_time": 1752473967062}]},
+        {"label": "summaryLibrary (55)", "cached": false, "index": 1, "times": [{"starting_time": 1752473957374, "ending_time": 1752473962067}, {"starting_time": 1752473962067, "ending_time": 1752473964978, "label": "9.7s \/ 37 MB"}, {"starting_time": 1752473964978, "ending_time": 1752473967066}]},
+        {"label": "summaryLibrary (56)", "cached": false, "index": 1, "times": [{"starting_time": 1752473957399, "ending_time": 1752473962069}, {"starting_time": 1752473962069, "ending_time": 1752473964927, "label": "9.7s \/ 45 MB"}, {"starting_time": 1752473964927, "ending_time": 1752473967069}]},
+        {"label": "summaryLibrary (54)", "cached": false, "index": 1, "times": [{"starting_time": 1752473962068, "ending_time": 1752473967071}, {"starting_time": 1752473967071, "ending_time": 1752473968408, "label": "5s \/ 10 MB"}]},
+        {"label": "summaryLibrary (69)", "cached": false, "index": 1, "times": [{"starting_time": 1752473962117, "ending_time": 1752473967074}, {"starting_time": 1752473967074, "ending_time": 1752473968513, "label": "5s \/ 81.1 MB"}]},
+        {"label": "summaryLibrary (53)", "cached": false, "index": 1, "times": [{"starting_time": 1752473962177, "ending_time": 1752473967081}, {"starting_time": 1752473967081, "ending_time": 1752473968178, "label": "4.9s \/ 11 MB"}]},
+        {"label": "summaryLibrary (57)", "cached": false, "index": 1, "times": [{"starting_time": 1752473967224, "ending_time": 1752473972034}, {"starting_time": 1752473972034, "ending_time": 1752473975272, "label": "9.8s \/ 48 MB"}, {"starting_time": 1752473975272, "ending_time": 1752473977040}]},
+        {"label": "summaryLibrary (58)", "cached": false, "index": 1, "times": [{"starting_time": 1752473967307, "ending_time": 1752473972039}, {"starting_time": 1752473972039, "ending_time": 1752473975489, "label": "9.7s \/ 57.7 MB"}, {"starting_time": 1752473975489, "ending_time": 1752473977043}]},
+        {"label": "summaryLibrary (59)", "cached": false, "index": 1, "times": [{"starting_time": 1752473967490, "ending_time": 1752473972042}, {"starting_time": 1752473972042, "ending_time": 1752473983849, "label": "19.5s \/ 3 GB"}, {"starting_time": 1752473983849, "ending_time": 1752473987038}]},
+        {"label": "summaryLibrary (62)", "cached": false, "index": 1, "times": [{"starting_time": 1752473967514, "ending_time": 1752473972045}, {"starting_time": 1752473972045, "ending_time": 1752473975477, "label": "9.5s \/ 56.6 MB"}, {"starting_time": 1752473975477, "ending_time": 1752473977045}]},
+        {"label": "summaryLibrary (63)", "cached": false, "index": 1, "times": [{"starting_time": 1752473967539, "ending_time": 1752473972049}, {"starting_time": 1752473972049, "ending_time": 1752473975978, "label": "9.5s \/ 29 MB"}, {"starting_time": 1752473975978, "ending_time": 1752473977051}]},
+        {"label": "summaryLibrary (61)", "cached": false, "index": 1, "times": [{"starting_time": 1752473967561, "ending_time": 1752473972052}, {"starting_time": 1752473972052, "ending_time": 1752473982368, "label": "14.6s \/ 1.5 GB"}]},
+        {"label": "summaryLibrary (60)", "cached": false, "index": 1, "times": [{"starting_time": 1752473967604, "ending_time": 1752473972141}, {"starting_time": 1752473972141, "ending_time": 1752473976670, "label": "9.5s \/ 81.9 MB"}, {"starting_time": 1752473976670, "ending_time": 1752473977054}]},
+        {"label": "summaryLibrary (64)", "cached": false, "index": 1, "times": [{"starting_time": 1752473967626, "ending_time": 1752473972149}, {"starting_time": 1752473972149, "ending_time": 1752473976409, "label": "9.4s \/ 30 MB"}, {"starting_time": 1752473976409, "ending_time": 1752473977056}]},
+        {"label": "summaryLibrary (65)", "cached": false, "index": 1, "times": [{"starting_time": 1752473967652, "ending_time": 1752473972157}, {"starting_time": 1752473972157, "ending_time": 1752473975333, "label": "9.4s \/ 51 MB"}, {"starting_time": 1752473975333, "ending_time": 1752473977057}]},
+        {"label": "summaryLibrary (66)", "cached": false, "index": 1, "times": [{"starting_time": 1752473967673, "ending_time": 1752473972159}, {"starting_time": 1752473972159, "ending_time": 1752473982605, "label": "14.4s \/ 921.8 MB"}]},
+        {"label": "summaryLibrary (67)", "cached": false, "index": 1, "times": [{"starting_time": 1752473967691, "ending_time": 1752473972161}, {"starting_time": 1752473972161, "ending_time": 1752473974856, "label": "9.4s \/ 82 MB"}, {"starting_time": 1752473974856, "ending_time": 1752473977060}]},
+        {"label": "summaryLibrary (68)", "cached": false, "index": 1, "times": [{"starting_time": 1752473967709, "ending_time": 1752473972163}, {"starting_time": 1752473972163, "ending_time": 1752473974665, "label": "9.4s \/ 15 MB"}, {"starting_time": 1752473974665, "ending_time": 1752473977063}]},
+        {"label": "networkingGNPSPrepParams (1)", "cached": false, "index": 7, "times": [{"starting_time": 1752473967735, "ending_time": 1752473972166}, {"starting_time": 1752473972166, "ending_time": 1752473973385, "label": "4.4s \/ 2 MB"}]},
+        {"label": "librarySearchData (2)", "cached": false, "index": 8, "times": [{"starting_time": 1752473967935, "ending_time": 1752473972170}, {"starting_time": 1752473972170, "ending_time": 1752474179337, "label": "3m 29s \/ 79 MB"}]},
+        {"label": "librarySearchData (16)", "cached": false, "index": 8, "times": [{"starting_time": 1752473967956, "ending_time": 1752473972172}, {"starting_time": 1752473972172, "ending_time": 1752474051282, "label": "1m 24s \/ 76.1 MB"}, {"starting_time": 1752474051282, "ending_time": 1752474052044}]},
+        {"label": "librarySearchData (15)", "cached": false, "index": 8, "times": [{"starting_time": 1752473967973, "ending_time": 1752473972174}, {"starting_time": 1752473972174, "ending_time": 1752474166268, "label": "3m 19s \/ 77 MB"}, {"starting_time": 1752474166268, "ending_time": 1752474167059}]},
+        {"label": "librarySearchData (9)", "cached": false, "index": 8, "times": [{"starting_time": 1752473967999, "ending_time": 1752473972181}, {"starting_time": 1752473972181, "ending_time": 1752474079114, "label": "1m 49s \/ 78.6 MB"}]},
+        {"label": "librarySearchData (12)", "cached": false, "index": 8, "times": [{"starting_time": 1752473968025, "ending_time": 1752473972209}, {"starting_time": 1752473972209, "ending_time": 1752474083036, "label": "1m 54s \/ 103.8 MB"}]},
+        {"label": "librarySearchData (3)", "cached": false, "index": 8, "times": [{"starting_time": 1752473968053, "ending_time": 1752473972216}, {"starting_time": 1752473972216, "ending_time": 1752474040272, "label": "1m 14s \/ 78 MB"}, {"starting_time": 1752474040272, "ending_time": 1752474042045}]},
+        {"label": "librarySearchData (6)", "cached": false, "index": 8, "times": [{"starting_time": 1752473968076, "ending_time": 1752473972225}, {"starting_time": 1752473972225, "ending_time": 1752474053615, "label": "1m 24s \/ 74 MB"}]},
+        {"label": "librarySearchData (5)", "cached": false, "index": 8, "times": [{"starting_time": 1752473968096, "ending_time": 1752473972226}, {"starting_time": 1752473972226, "ending_time": 1752475868894, "label": "31m 39s \/ 316 MB"}]},
+        {"label": "librarySearchData (4)", "cached": false, "index": 8, "times": [{"starting_time": 1752473968114, "ending_time": 1752473972228}, {"starting_time": 1752473972228, "ending_time": 1752473986185, "label": "18.9s \/ 75 MB"}, {"starting_time": 1752473986185, "ending_time": 1752473987043}]},
+        {"label": "librarySearchData (11)", "cached": false, "index": 8, "times": [{"starting_time": 1752473968142, "ending_time": 1752473972230}, {"starting_time": 1752473972230, "ending_time": 1752474002332, "label": "33.9s \/ 76.2 MB"}]},
+        {"label": "librarySearchData (1)", "cached": false, "index": 8, "times": [{"starting_time": 1752473968166, "ending_time": 1752473972231}, {"starting_time": 1752473972231, "ending_time": 1752474037402, "label": "1m 14s \/ 87 MB"}, {"starting_time": 1752474037402, "ending_time": 1752474042047}]},
+        {"label": "librarySearchData (8)", "cached": false, "index": 8, "times": [{"starting_time": 1752473968189, "ending_time": 1752473972233}, {"starting_time": 1752473972233, "ending_time": 1752477150378, "label": "53m 4s \/ 247 MB"}, {"starting_time": 1752477150378, "ending_time": 1752477152440}]},
+        {"label": "librarySearchData (7)", "cached": false, "index": 8, "times": [{"starting_time": 1752473968211, "ending_time": 1752473972236}, {"starting_time": 1752473972236, "ending_time": 1752474011195, "label": "43.8s \/ 80 MB"}, {"starting_time": 1752474011195, "ending_time": 1752474012042}]},
+        {"label": "librarySearchData (10)", "cached": false, "index": 8, "times": [{"starting_time": 1752473968247, "ending_time": 1752473972239}, {"starting_time": 1752473972239, "ending_time": 1752474248454, "label": "4m 44s \/ 194 MB"}, {"starting_time": 1752474248454, "ending_time": 1752474252073}]},
+        {"label": "librarySearchData (13)", "cached": false, "index": 8, "times": [{"starting_time": 1752473968272, "ending_time": 1752473972241}, {"starting_time": 1752473972241, "ending_time": 1752474032959, "label": "1m 9s \/ 83.9 MB"}, {"starting_time": 1752474032959, "ending_time": 1752474037045}]},
+        {"label": "librarySearchData (14)", "cached": false, "index": 8, "times": [{"starting_time": 1752473968296, "ending_time": 1752473972242}, {"starting_time": 1752473972242, "ending_time": 1752473986990, "label": "23.7s \/ 82 MB"}, {"starting_time": 1752473986990, "ending_time": 1752473992039}]},
+        {"label": "calculatePairs (7)", "cached": false, "index": 9, "times": [{"starting_time": 1752473973386, "ending_time": 1752473977066}, {"starting_time": 1752473977066, "ending_time": 1752474037104, "label": "1m 4s \/ 33 MB"}]},
+        {"label": "calculatePairs (8)", "cached": false, "index": 9, "times": [{"starting_time": 1752473973409, "ending_time": 1752473977068}, {"starting_time": 1752473977068, "ending_time": 1752474032395, "label": "58.6s \/ 32 MB"}]},
+        {"label": "calculatePairs (9)", "cached": false, "index": 9, "times": [{"starting_time": 1752473973431, "ending_time": 1752473977070}, {"starting_time": 1752473977070, "ending_time": 1752474024450, "label": "53.6s \/ 32 MB"}, {"starting_time": 1752474024450, "ending_time": 1752474027044}]},
+        {"label": "calculatePairs (2)", "cached": false, "index": 9, "times": [{"starting_time": 1752473973456, "ending_time": 1752473977071}, {"starting_time": 1752473977071, "ending_time": 1752474042266, "label": "1m 9s \/ 33 MB"}]},
+        {"label": "calculatePairs (5)", "cached": false, "index": 9, "times": [{"starting_time": 1752473973489, "ending_time": 1752473977073}, {"starting_time": 1752473977073, "ending_time": 1752473987526, "label": "13.6s \/ 33 MB"}]},
+        {"label": "calculatePairs (4)", "cached": false, "index": 9, "times": [{"starting_time": 1752473973562, "ending_time": 1752473977074}, {"starting_time": 1752473977074, "ending_time": 1752473992930, "label": "18.5s \/ 32 MB"}]},
+        {"label": "calculatePairs (6)", "cached": false, "index": 9, "times": [{"starting_time": 1752473973600, "ending_time": 1752473977076}, {"starting_time": 1752473977076, "ending_time": 1752473980966, "label": "8.5s \/ 34 MB"}, {"starting_time": 1752473980966, "ending_time": 1752473982123}]},
+        {"label": "calculatePairs (1)", "cached": false, "index": 9, "times": [{"starting_time": 1752473973621, "ending_time": 1752473977082}, {"starting_time": 1752473977082, "ending_time": 1752474044426, "label": "1m 13s \/ 33 MB"}, {"starting_time": 1752474044426, "ending_time": 1752474047045}]},
+        {"label": "calculatePairs (3)", "cached": false, "index": 9, "times": [{"starting_time": 1752473973644, "ending_time": 1752473977084}, {"starting_time": 1752473977084, "ending_time": 1752473996696, "label": "23.4s \/ 32 MB"}, {"starting_time": 1752473996696, "ending_time": 1752473997040}]},
+        {"label": "calculatePairs (12)", "cached": false, "index": 9, "times": [{"starting_time": 1752473973748, "ending_time": 1752473977085}, {"starting_time": 1752473977085, "ending_time": 1752474009955, "label": "38.3s \/ 32 MB"}, {"starting_time": 1752474009955, "ending_time": 1752474012044}]},
+        {"label": "calculatePairs (10)", "cached": false, "index": 9, "times": [{"starting_time": 1752473973786, "ending_time": 1752473977087}, {"starting_time": 1752473977087, "ending_time": 1752474018188, "label": "48.3s \/ 34 MB"}, {"starting_time": 1752474018188, "ending_time": 1752474022045}]},
+        {"label": "calculatePairs (13)", "cached": false, "index": 9, "times": [{"starting_time": 1752473973903, "ending_time": 1752473977088}, {"starting_time": 1752473977088, "ending_time": 1752474005795, "label": "33.2s \/ 33 MB"}, {"starting_time": 1752474005795, "ending_time": 1752474007071}]},
+        {"label": "calculatePairs (14)", "cached": false, "index": 9, "times": [{"starting_time": 1752473973948, "ending_time": 1752473977090}, {"starting_time": 1752473977090, "ending_time": 1752474001496, "label": "28.1s \/ 33 MB"}, {"starting_time": 1752474001496, "ending_time": 1752474002047}]},
+        {"label": "calculatePairs (11)", "cached": false, "index": 9, "times": [{"starting_time": 1752473973980, "ending_time": 1752473977091}, {"starting_time": 1752473977091, "ending_time": 1752474015110, "label": "43.1s \/ 33 MB"}, {"starting_time": 1752474015110, "ending_time": 1752474017044}]},
+        {"label": "librarySearchData (17)", "cached": false, "index": 8, "times": [{"starting_time": 1752473987079, "ending_time": 1752473992043}, {"starting_time": 1752473992043, "ending_time": 1752474130502, "label": "2m 25s \/ 81 MB"}, {"starting_time": 1752474130502, "ending_time": 1752474132054}]},
+        {"label": "librarySearchData (18)", "cached": false, "index": 8, "times": [{"starting_time": 1752473992063, "ending_time": 1752473997041}, {"starting_time": 1752473997041, "ending_time": 1752474151523, "label": "2m 40s \/ 96.7 MB"}, {"starting_time": 1752474151523, "ending_time": 1752474152058}]},
+        {"label": "librarySearchData (20)", "cached": false, "index": 8, "times": [{"starting_time": 1752474002075, "ending_time": 1752474007072}, {"starting_time": 1752474007072, "ending_time": 1752474072325, "label": "1m 10s \/ 91 MB"}]},
+        {"label": "librarySearchData (19)", "cached": false, "index": 8, "times": [{"starting_time": 1752474012076, "ending_time": 1752474017046}, {"starting_time": 1752474017046, "ending_time": 1752475915690, "label": "31m 45s \/ 142 MB"}, {"starting_time": 1752475915690, "ending_time": 1752475917275}]},
+        {"label": "librarySearchData (23)", "cached": false, "index": 8, "times": [{"starting_time": 1752474037064, "ending_time": 1752474042049}, {"starting_time": 1752474042049, "ending_time": 1752475170482, "label": "18m 55s \/ 166 MB"}, {"starting_time": 1752475170482, "ending_time": 1752475172176}]},
+        {"label": "librarySearchData (21)", "cached": false, "index": 8, "times": [{"starting_time": 1752474042157, "ending_time": 1752474047048}, {"starting_time": 1752474047048, "ending_time": 1752474843351, "label": "13m 20s \/ 196 MB"}]},
+        {"label": "librarySearchData (22)", "cached": false, "index": 8, "times": [{"starting_time": 1752474042258, "ending_time": 1752474047050}, {"starting_time": 1752474047050, "ending_time": 1752474131916, "label": "1m 30s \/ 124.6 MB"}, {"starting_time": 1752474131916, "ending_time": 1752474132056}]},
+        {"label": "filterNetwork (1)", "cached": false, "index": 10, "times": [{"starting_time": 1752474048071, "ending_time": 1752474052047}, {"starting_time": 1752474052047, "ending_time": 1752474060229, "label": "14s \/ 330.8 MB"}, {"starting_time": 1752474060229, "ending_time": 1752474062051}]},
+        {"label": "librarySearchData (25)", "cached": false, "index": 8, "times": [{"starting_time": 1752474052069, "ending_time": 1752474057045}, {"starting_time": 1752474057045, "ending_time": 1752474109950, "label": "55s \/ 84.2 MB"}]},
+        {"label": "librarySearchData (26)", "cached": false, "index": 8, "times": [{"starting_time": 1752474052119, "ending_time": 1752474057048}, {"starting_time": 1752474057048, "ending_time": 1752474069428, "label": "14.9s \/ 91 MB"}]},
+        {"label": "librarySearchData (27)", "cached": false, "index": 8, "times": [{"starting_time": 1752474067089, "ending_time": 1752474072048}, {"starting_time": 1752474072048, "ending_time": 1752474104416, "label": "35s \/ 83 MB"}]},
+        {"label": "librarySearchData (28)", "cached": false, "index": 8, "times": [{"starting_time": 1752474072074, "ending_time": 1752474077049}, {"starting_time": 1752474077049, "ending_time": 1752474839345, "label": "12m 45s \/ 152 MB"}]},
+        {"label": "librarySearchData (24)", "cached": false, "index": 8, "times": [{"starting_time": 1752474077069, "ending_time": 1752474082051}, {"starting_time": 1752474082051, "ending_time": 1752474099854, "label": "25s \/ 83 MB"}, {"starting_time": 1752474099854, "ending_time": 1752474102054}]},
+        {"label": "librarySearchData (29)", "cached": false, "index": 8, "times": [{"starting_time": 1752474082069, "ending_time": 1752474087049}, {"starting_time": 1752474087049, "ending_time": 1752476901137, "label": "47m \/ 159.7 MB"}, {"starting_time": 1752476901137, "ending_time": 1752476902343}]},
+        {"label": "librarySearchData (31)", "cached": false, "index": 8, "times": [{"starting_time": 1752474102078, "ending_time": 1752474107055}, {"starting_time": 1752474107055, "ending_time": 1752474142222, "label": "40s \/ 93 MB"}]},
+        {"label": "librarySearchData (34)", "cached": false, "index": 8, "times": [{"starting_time": 1752474102104, "ending_time": 1752474107058}, {"starting_time": 1752474107058, "ending_time": 1752474851906, "label": "12m 30s \/ 105.6 MB"}, {"starting_time": 1752474851906, "ending_time": 1752474852140}]},
+        {"label": "librarySearchData (35)", "cached": false, "index": 8, "times": [{"starting_time": 1752474107077, "ending_time": 1752474112052}, {"starting_time": 1752474112052, "ending_time": 1752489900806, "label": "4h 23m 16s \/ 508 MB"}, {"starting_time": 1752489900806, "ending_time": 1752489903113}]},
+        {"label": "librarySearchData (32)", "cached": false, "index": 8, "times": [{"starting_time": 1752474132078, "ending_time": 1752474137055}, {"starting_time": 1752474137055, "ending_time": 1752474237955, "label": "1m 45s \/ 94 MB"}]},
+        {"label": "librarySearchData (33)", "cached": false, "index": 8, "times": [{"starting_time": 1752474132104, "ending_time": 1752474137058}, {"starting_time": 1752474137058, "ending_time": 1752474187300, "label": "55s \/ 92 MB"}]},
+        {"label": "librarySearchData (36)", "cached": false, "index": 8, "times": [{"starting_time": 1752474142085, "ending_time": 1752474147057}, {"starting_time": 1752474147057, "ending_time": 1752476697610, "label": "42m 35s \/ 153.8 MB"}]},
+        {"label": "librarySearchData (30)", "cached": false, "index": 8, "times": [{"starting_time": 1752474152094, "ending_time": 1752474157060}, {"starting_time": 1752474157060, "ending_time": 1752474424390, "label": "4m 35s \/ 142 MB"}, {"starting_time": 1752474424390, "ending_time": 1752474427111}]},
+        {"label": "librarySearchData (37)", "cached": false, "index": 8, "times": [{"starting_time": 1752474167096, "ending_time": 1752474172060}, {"starting_time": 1752474172060, "ending_time": 1752474188680, "label": "25s \/ 86 MB"}, {"starting_time": 1752474188680, "ending_time": 1752474192067}]},
+        {"label": "librarySearchData (50)", "cached": false, "index": 8, "times": [{"starting_time": 1752474177088, "ending_time": 1752474182062}, {"starting_time": 1752474182062, "ending_time": 1752474214591, "label": "40s \/ 89.8 MB"}, {"starting_time": 1752474214591, "ending_time": 1752474217066}]},
+        {"label": "librarySearchData (40)", "cached": false, "index": 8, "times": [{"starting_time": 1752474187126, "ending_time": 1752474192069}, {"starting_time": 1752474192069, "ending_time": 1752474256723, "label": "1m 10s \/ 86 MB"}, {"starting_time": 1752474256723, "ending_time": 1752474257076}]},
+        {"label": "librarySearchData (38)", "cached": false, "index": 8, "times": [{"starting_time": 1752474192092, "ending_time": 1752474197065}, {"starting_time": 1752474197065, "ending_time": 1752474489944, "label": "5m \/ 98.1 MB"}, {"starting_time": 1752474489944, "ending_time": 1752474492102}]},
+        {"label": "librarySearchData (44)", "cached": false, "index": 8, "times": [{"starting_time": 1752474217099, "ending_time": 1752474222110}, {"starting_time": 1752474222110, "ending_time": 1752474920347, "label": "11m 45s \/ 122.7 MB"}, {"starting_time": 1752474920347, "ending_time": 1752474922147}]},
+        {"label": "librarySearchData (41)", "cached": false, "index": 8, "times": [{"starting_time": 1752474237095, "ending_time": 1752474242071}, {"starting_time": 1752474242071, "ending_time": 1752474267409, "label": "30s \/ 90 MB"}]},
+        {"label": "librarySearchData (42)", "cached": false, "index": 8, "times": [{"starting_time": 1752474252100, "ending_time": 1752474257079}, {"starting_time": 1752474257079, "ending_time": 1752474968576, "label": "11m 55s \/ 101.8 MB"}]},
+        {"label": "librarySearchData (39)", "cached": false, "index": 8, "times": [{"starting_time": 1752474257105, "ending_time": 1752474262076}, {"starting_time": 1752474262076, "ending_time": 1752474353376, "label": "1m 35s \/ 86.9 MB"}]},
+        {"label": "librarySearchData (45)", "cached": false, "index": 8, "times": [{"starting_time": 1752474267102, "ending_time": 1752474272077}, {"starting_time": 1752474272077, "ending_time": 1752481651023, "label": "2h 3m 6s \/ 275 MB"}, {"starting_time": 1752481651023, "ending_time": 1752481652638}]},
+        {"label": "librarySearchData (46)", "cached": false, "index": 8, "times": [{"starting_time": 1752474352109, "ending_time": 1752474357087}, {"starting_time": 1752474357087, "ending_time": 1752474428783, "label": "1m 15s \/ 84.7 MB"}]},
+        {"label": "librarySearchData (43)", "cached": false, "index": 8, "times": [{"starting_time": 1752474427139, "ending_time": 1752474432094}, {"starting_time": 1752474432094, "ending_time": 1752474468465, "label": "40s \/ 84 MB"}]},
+        {"label": "librarySearchData (47)", "cached": false, "index": 8, "times": [{"starting_time": 1752474427162, "ending_time": 1752474432097}, {"starting_time": 1752474432097, "ending_time": 1752474446708, "label": "19.9s \/ 84 MB"}, {"starting_time": 1752474446708, "ending_time": 1752474447096}]},
+        {"label": "librarySearchData (48)", "cached": false, "index": 8, "times": [{"starting_time": 1752474447119, "ending_time": 1752474452096}, {"starting_time": 1752474452096, "ending_time": 1752474551112, "label": "1m 45s \/ 87.8 MB"}, {"starting_time": 1752474551112, "ending_time": 1752474552111}]},
+        {"label": "librarySearchData (49)", "cached": false, "index": 8, "times": [{"starting_time": 1752474467120, "ending_time": 1752474472100}, {"starting_time": 1752474472100, "ending_time": 1752474479503, "label": "10s \/ 85 MB"}]},
+        {"label": "librarySearchData (51)", "cached": false, "index": 8, "times": [{"starting_time": 1752474477124, "ending_time": 1752474482101}, {"starting_time": 1752474482101, "ending_time": 1752474784002, "label": "5m 5s \/ 86.8 MB"}]},
+        {"label": "librarySearchData (53)", "cached": false, "index": 8, "times": [{"starting_time": 1752474492124, "ending_time": 1752474497103}, {"starting_time": 1752474497103, "ending_time": 1752475084853, "label": "9m 50s \/ 103.3 MB"}]},
+        {"label": "librarySearchData (52)", "cached": false, "index": 8, "times": [{"starting_time": 1752474552136, "ending_time": 1752474557115}, {"starting_time": 1752474557115, "ending_time": 1752474588230, "label": "35s \/ 87 MB"}]},
+        {"label": "librarySearchData (55)", "cached": false, "index": 8, "times": [{"starting_time": 1752474587140, "ending_time": 1752474592118}, {"starting_time": 1752474592118, "ending_time": 1752474613366, "label": "25s \/ 91.4 MB"}]},
+        {"label": "librarySearchData (56)", "cached": false, "index": 8, "times": [{"starting_time": 1752474612147, "ending_time": 1752474617121}, {"starting_time": 1752474617121, "ending_time": 1752474623636, "label": "10s \/ 88 MB"}]},
+        {"label": "librarySearchData (54)", "cached": false, "index": 8, "times": [{"starting_time": 1752474622147, "ending_time": 1752474627121}, {"starting_time": 1752474627121, "ending_time": 1752474680402, "label": "60s \/ 91 MB"}, {"starting_time": 1752474680402, "ending_time": 1752474682128}]},
+        {"label": "librarySearchData (58)", "cached": false, "index": 8, "times": [{"starting_time": 1752474682151, "ending_time": 1752474687128}, {"starting_time": 1752474687128, "ending_time": 1752474749289, "label": "1m 5s \/ 86.6 MB"}]},
+        {"label": "librarySearchData (57)", "cached": false, "index": 8, "times": [{"starting_time": 1752474747153, "ending_time": 1752474752132}, {"starting_time": 1752474752132, "ending_time": 1752474759092, "label": "10s \/ 92 MB"}]},
+        {"label": "librarySearchData (59)", "cached": false, "index": 8, "times": [{"starting_time": 1752474757161, "ending_time": 1752474762133}, {"starting_time": 1752474762133, "ending_time": 1752482670514, "label": "2h 11m 56s \/ 1.1 GB"}, {"starting_time": 1752482670514, "ending_time": 1752482672694}]},
+        {"label": "librarySearchData (60)", "cached": false, "index": 8, "times": [{"starting_time": 1752474782175, "ending_time": 1752474787155}, {"starting_time": 1752474787155, "ending_time": 1752475119828, "label": "5m 40s \/ 103.1 MB"}, {"starting_time": 1752475119828, "ending_time": 1752475122221}]},
+        {"label": "librarySearchData (68)", "cached": false, "index": 8, "times": [{"starting_time": 1752474837191, "ending_time": 1752474842142}, {"starting_time": 1752474842142, "ending_time": 1752474890336, "label": "55s \/ 90 MB"}, {"starting_time": 1752474890336, "ending_time": 1752474892146}]},
+        {"label": "librarySearchData (65)", "cached": false, "index": 8, "times": [{"starting_time": 1752474842174, "ending_time": 1752474847156}, {"starting_time": 1752474847156, "ending_time": 1752474908409, "label": "1m 5s \/ 81 MB"}]},
+        {"label": "librarySearchData (67)", "cached": false, "index": 8, "times": [{"starting_time": 1752474852165, "ending_time": 1752474857141}, {"starting_time": 1752474857141, "ending_time": 1752475550746, "label": "11m 40s \/ 98.7 MB"}, {"starting_time": 1752475550746, "ending_time": 1752475552251}]},
+        {"label": "librarySearchData (66)", "cached": false, "index": 8, "times": [{"starting_time": 1752474892168, "ending_time": 1752474897144}, {"starting_time": 1752474897144, "ending_time": 1752496294268, "label": "5h 56m 41s \/ 679 MB"}]},
+        {"label": "librarySearchData (64)", "cached": false, "index": 8, "times": [{"starting_time": 1752474907195, "ending_time": 1752474912146}, {"starting_time": 1752474912146, "ending_time": 1752475193609, "label": "4m 45s \/ 97.4 MB"}]},
+        {"label": "librarySearchData (61)", "cached": false, "index": 8, "times": [{"starting_time": 1752474922169, "ending_time": 1752474927147}, {"starting_time": 1752474927147, "ending_time": 1752496151902, "label": "5h 53m 46s \/ 844 MB"}]},
+        {"label": "librarySearchData (63)", "cached": false, "index": 8, "times": [{"starting_time": 1752474967197, "ending_time": 1752474972154}, {"starting_time": 1752474972154, "ending_time": 1752474984136, "label": "15s \/ 88 MB"}]},
+        {"label": "librarySearchData (69)", "cached": false, "index": 8, "times": [{"starting_time": 1752474982178, "ending_time": 1752474987155}, {"starting_time": 1752474987155, "ending_time": 1752475221746, "label": "4m \/ 101.9 MB"}, {"starting_time": 1752475221746, "ending_time": 1752475222182}]},
+        {"label": "librarySearchData (62)", "cached": false, "index": 8, "times": [{"starting_time": 1752475082192, "ending_time": 1752475087183}, {"starting_time": 1752475087183, "ending_time": 1752475112381, "label": "30s \/ 86 MB"}]},
+        {"label": "librarymergeResults", "cached": false, "index": 11, "times": [{"starting_time": 1752496293640, "ending_time": 1752496298487}, {"starting_time": 1752496298487, "ending_time": 1752496299714, "label": "4.9s \/ 11 MB"}]},
+        {"label": "librarygetGNPSAnnotations (1)", "cached": false, "index": 12, "times": [{"starting_time": 1752496298527, "ending_time": 1752496303487}, {"starting_time": 1752496303487, "ending_time": 1752496777459, "label": "8m \/ 88.5 MB"}, {"starting_time": 1752496777459, "ending_time": 1752496778527}]},
+        {"label": "enrichClusterSummary (1)", "cached": false, "index": 13, "times": [{"starting_time": 1752496778572, "ending_time": 1752496783526}, {"starting_time": 1752496783526, "ending_time": 1752496785960, "label": "5s \/ 130.2 MB"}]},
+        {"label": "createNetworkGraphML (1)", "cached": false, "index": 14, "times": [{"starting_time": 1752496783587, "ending_time": 1752496788526}, {"starting_time": 1752496788526, "ending_time": 1752496827284, "label": "44.9s \/ 907.3 MB"}, {"starting_time": 1752496827284, "ending_time": 1752496828529}]}
     ]
 }
 ;

lcms/fbmn/gnps2/nf_cmd.sh

@@ -1 +1 @@
-nextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/a844d8ee4f534c21950b031d70b7254f/job_parameters.yaml -w /data/nf_data/server/nf_work/a844d8ee4f534c21950b031d70b7254f -with-report /data/nf_data/server/nf_tasks/a844d8ee4f534c21950b031d70b7254f/job_report.html -with-timeline /data/nf_data/server/nf_tasks/a844d8ee4f534c21950b031d70b7254f/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/a844d8ee4f534c21950b031d70b7254f/job_dag.html -with-weblog http://localhost:4000/nf_weblog/a844d8ee4f534c21950b031d70b7254f -c /app/launchserver/nextflow.config
+nextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/16b6a354fd68486e9638497b8e105437/job_parameters.yaml -w /data/nf_data/server/nf_work/16b6a354fd68486e9638497b8e105437 -with-report /data/nf_data/server/nf_tasks/16b6a354fd68486e9638497b8e105437/job_report.html -with-timeline /data/nf_data/server/nf_tasks/16b6a354fd68486e9638497b8e105437/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/16b6a354fd68486e9638497b8e105437/job_dag.html -with-weblog http://localhost:4000/nf_weblog/16b6a354fd68486e9638497b8e105437 -c /app/launchserver/nextflow.config

lcms/fbmn/gnps2/nf_output/3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/AASDB.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/BERKELEY-LAB.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/BILELIB19.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/BIRMINGHAM-UHPLC-MS-NEG.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/BIRMINGHAM-UHPLC-MS-POS.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/BMDMS-NP.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/CASMI.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/CMMC-FOOD-BIOMARKERS.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/DMIM-DRUG-METABOLITE-LIBRARY.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/DRUGS-OF-ABUSE-LIBRARY.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/ECRFS_DB.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/ELIXDB-LICHEN-DATABASE.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-COLLECTIONS-MISC.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-D2-AMINO-LIPID-LIBRARY.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-EMBL-MCF.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-FAULKNERLEGACY.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-IOBA-NHC.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-LIBRARY.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-MSMLS.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-N-ACYL-LIPIDS-MASSQL.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-NIH-CLINICALCOLLECTION1.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-NIH-CLINICALCOLLECTION2.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-NIST14-MATCHES.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-NUTRI-METAB-FEM-NEG.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-NUTRI-METAB-FEM-POS.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-PRESTWICKPHYTOCHEM.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf.tsv

@@ -0,0 +1 @@
+

lcms/fbmn/gnps2/nf_output/GNPS-SCIEX-LIBRARY.mgf.tsv

@@ -0,0 +1 @@
+