flow_filelinking.yaml 0000644 0000000 0000000 00000010714 14563456352 014002 0 ustar root root - parameter: inputfeatures
target: inputfeatures/bra177_spl_ionsexclusivoslista_quant.csv
- parameter: inputspectra
target: inputspectra/bra177_spl_ionsexclusivoslista.mgf
- parameter: metadata_filename
target: metadata_filename/bra177_spl_ionsexclusicoslista_metadata.csv
- parameter: input_libraries
target: input_libraries/MMV_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/BMDMS-NP.mgf
- parameter: input_libraries
target: input_libraries/LEAFBOT.mgf
- parameter: input_libraries
target: input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf
- parameter: input_libraries
target: input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf
- parameter: input_libraries
target: input_libraries/RESPECT.mgf
- parameter: input_libraries
target: input_libraries/MIADB.mgf
- parameter: input_libraries
target: input_libraries/NEO-MSMS.mgf
- parameter: input_libraries
target: input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf
- parameter: input_libraries
target: input_libraries/CASMI.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/PSU-MSMLS.mgf
- parameter: input_libraries
target: input_libraries/IQAMDB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf
- parameter: input_libraries
target: input_libraries/XANTHONES-DB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/HMDB.mgf
- parameter: input_libraries
target: input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf
- parameter: input_libraries
target: input_libraries/MMV_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/MASSBANK.mgf
- parameter: input_libraries
target: input_libraries/BILELIB19.mgf
- parameter: input_libraries
target: input_libraries/GNPS-IOBA-NHC.mgf
- parameter: input_libraries
target: input_libraries/GNPS-MSMLS.mgf
- parameter: input_libraries
target: input_libraries/GNPS-EMBL-MCF.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf
- parameter: input_libraries
target: input_libraries/GNPS-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/MONA.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/PNNL-LIPIDS-POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf
- parameter: input_libraries
target: input_libraries/UM-NPDC.mgf
- parameter: input_libraries
target: input_libraries/LDB_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/MASSBANKEU.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-MISC.mgf
- parameter: input_libraries
target: input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/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/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/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf
- parameter: input_libraries
target: input_libraries/LDB_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf
- parameter: input_libraries
target: input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SCIEX-LIBRARY.mgf
input_libraries/ 0000755 0000000 0000000 00000000000 14563456352 012764 5 ustar root root input_libraries/MASSBANKEU.mgf 0000777 0000000 0000000 00000000000 14563456352 030650 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgf ustar root root input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14563456352 036554 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf 0000777 0000000 0000000 00000000000 14563456352 034770 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgf ustar root root input_libraries/LDB_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14563456352 031434 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgf ustar root root input_libraries/LEAFBOT.mgf 0000777 0000000 0000000 00000000000 14563456352 027716 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgf ustar root root input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14563456352 034040 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgf ustar root root input_libraries/PNNL-LIPIDS-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14563456352 033550 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgf ustar root root input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf 0000777 0000000 0000000 00000000000 14563456352 034570 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgf ustar root root input_libraries/RESPECT.mgf 0000777 0000000 0000000 00000000000 14563456352 030000 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgf ustar root root input_libraries/GNPS-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14563456352 031310 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf 0000777 0000000 0000000 00000000000 14563456352 034406 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgf ustar root root input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14563456352 035216 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgf ustar root root input_libraries/MASSBANK.mgf 0000777 0000000 0000000 00000000000 14563456352 030164 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgf ustar root root input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 0000777 0000000 0000000 00000000000 14563456352 040154 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf ustar root root input_libraries/HMDB.mgf 0000777 0000000 0000000 00000000000 14563456352 027012 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgf ustar root root input_libraries/BERKELEY-LAB.mgf 0000777 0000000 0000000 00000000000 14563456352 031162 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgf ustar root root input_libraries/SUMNER.mgf 0000777 0000000 0000000 00000000000 14563456352 027610 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf 0000777 0000000 0000000 00000000000 14563456352 034466 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgf ustar root root input_libraries/PNNL-LIPIDS-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14563456352 033450 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgf ustar root root input_libraries/NEO-MSMS.mgf 0000777 0000000 0000000 00000000000 14563456352 030162 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgf ustar root root input_libraries/PSU-MSMLS.mgf 0000777 0000000 0000000 00000000000 14563456352 030466 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgf ustar root root ././@LongLink 0000644 0000000 0000000 00000000150 00000000000 011576 K ustar root root /data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf input_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf 0000777 0000000 0000000 00000000000 14563456352 042150 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar root root input_libraries/LDB_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14563456352 031334 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf 0000777 0000000 0000000 00000000000 14563456352 035560 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgf ustar root root input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf 0000777 0000000 0000000 00000000000 14563456352 033760 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgf ustar root root input_libraries/BILELIB19.mgf 0000777 0000000 0000000 00000000000 14563456352 030216 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgf ustar root root input_libraries/BMDMS-NP.mgf 0000777 0000000 0000000 00000000000 14563456352 030120 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgf ustar root root input_libraries/GNPS-COLLECTIONS-MISC.mgf 0000777 0000000 0000000 00000000000 14563456352 033716 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf 0000777 0000000 0000000 00000000000 14563456352 035556 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14563456352 040120 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf ustar root root input_libraries/GNPS-EMBL-MCF.mgf 0000777 0000000 0000000 00000000000 14563456352 031344 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf 0000777 0000000 0000000 00000000000 14563456352 034272 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgf ustar root root input_libraries/GNPS-IOBA-NHC.mgf 0000777 0000000 0000000 00000000000 14563456352 031340 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgf ustar root root ././@LongLink 0000644 0000000 0000000 00000000152 00000000000 011600 K ustar root root /data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14563456352 042737 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar root root input_libraries/UM-NPDC.mgf 0000777 0000000 0000000 00000000000 14563456352 027674 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgf ustar root root input_libraries/MMV_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14563456352 031530 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgf ustar root root input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf 0000777 0000000 0000000 00000000000 14563456352 037040 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf ustar root root input_libraries/CASMI.mgf 0000777 0000000 0000000 00000000000 14563456352 027256 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgf ustar root root input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf 0000777 0000000 0000000 00000000000 14563456352 036766 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf ustar root root input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14563456352 035634 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf ustar root root input_libraries/MIADB.mgf 0000777 0000000 0000000 00000000000 14563456352 027216 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgf ustar root root input_libraries/GNPS-MSMLS.mgf 0000777 0000000 0000000 00000000000 14563456352 030666 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14563456352 040220 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf 0000777 0000000 0000000 00000000000 14563456352 034212 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgf ustar root root input_libraries/GNPS-NIST14-MATCHES.mgf 0000777 0000000 0000000 00000000000 14563456352 033110 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgf ustar root root input_libraries/IQAMDB.mgf 0000777 0000000 0000000 00000000000 14563456352 027460 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgf ustar root root input_libraries/MONA.mgf 0000777 0000000 0000000 00000000000 14563456352 027052 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgf ustar root root input_libraries/GNPS-SCIEX-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14563456352 033032 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgf ustar root root input_libraries/XANTHONES-DB.mgf 0000777 0000000 0000000 00000000000 14563456352 031252 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf 0000777 0000000 0000000 00000000000 14563456352 034772 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgf ustar root root input_libraries/GNPS-FAULKNERLEGACY.mgf 0000777 0000000 0000000 00000000000 14563456352 033270 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgf ustar root root ././@LongLink 0000644 0000000 0000000 00000000152 00000000000 011600 K ustar root root /data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14563456352 043037 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar root root input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14563456352 035526 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf ustar root root input_libraries/MMV_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14563456352 031430 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgf ustar root root input_raw_spectra/ 0000755 0000000 0000000 00000000000 14563456352 013322 5 ustar root root input_supplemental_edges/ 0000755 0000000 0000000 00000000000 14563456352 014670 5 ustar root root inputfeatures/ 0000755 0000000 0000000 00000000000 14563456352 012467 5 ustar root root inputfeatures/bra177_spl_ionsexclusivoslista_quant.csv 0000777 0000000 0000000 00000000000 14563456352 044237 2/data/nf_data/useruploads/gsarini/bra_177/regfilter/bra177_spl_ionsexclusivoslista_quant.csv ustar root root inputspectra/ 0000755 0000000 0000000 00000000000 14563456352 012312 5 ustar root root inputspectra/bra177_spl_ionsexclusivoslista.mgf 0000777 0000000 0000000 00000000000 14563456352 041376 2/data/nf_data/useruploads/gsarini/bra_177/regfilter/bra177_spl_ionsexclusivoslista.mgf ustar root root job_dag.html 0000644 0000000 0000000 00000020351 14563456762 012052 0 ustar root root
Nextflow Cytoscape.js with Dagre
Nextflow Cytoscape.js with Dagre
job_parameters.yaml 0000644 0000000 0000000 00000002612 14563456352 013453 0 ustar root root OMETAFLOW_SERVER: http://ometaflow-launchserver:4000
OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library
OMETAMASST_SERVER: http://ometamasst-web:5000/masst
OMETATASK: f1e2242d9aad4fca9d5bec3746fae479
OMETAUSER: gsarini
create_time: 2024-02-15 10:49:49 PST-0800
description: 177_spl_GSA_ionsexclusivoslista_semruido
featurefindingtool: MZMINE
fragment_tolerance: '0.5'
input_libraries: /data/nf_data/server/nf_tasks/f1e2242d9aad4fca9d5bec3746fae479/input_libraries
input_raw_spectra: NO_FILE
input_supplemental_edges: NO_FILE
inputfeatures: /data/nf_data/server/nf_tasks/f1e2242d9aad4fca9d5bec3746fae479/inputfeatures/bra177_spl_ionsexclusivoslista_quant.csv
inputspectra: /data/nf_data/server/nf_tasks/f1e2242d9aad4fca9d5bec3746fae479/inputspectra
library_analog_search: '0'
library_min_cosine: '0.7'
library_min_matched_peaks: '6'
library_topk: '1'
metadata_filename: /data/nf_data/server/nf_tasks/f1e2242d9aad4fca9d5bec3746fae479/metadata_filename/bra177_spl_ionsexclusicoslista_metadata.csv
min_peak_intensity: '0.0'
networking_max_shift: '1999'
networking_min_cosine: '0.7'
networking_min_matched_peaks: '6'
normalization: None
outdir: /data/nf_data/server/nf_tasks/f1e2242d9aad4fca9d5bec3746fae479
pm_tolerance: '2.0'
precursor_filter: 'yes'
task: f1e2242d9aad4fca9d5bec3746fae479
window_filter: 'yes'
workflow_version: SERVER:0.1.2;WORKFLOW:0.1.6
workflowname: feature_based_molecular_networking_workflow
job_report.html 0000644 0000000 0000000 00013456007 14563456762 012651 0 ustar root root
[mad_mirzakhani] Nextflow Workflow Report
Nextflow Report
Nextflow workflow report
[mad_mirzakhani]
Workflow execution completed successfully!
Run times
15-Feb-2024 18:49:52 - 15-Feb-2024 18:54:13
( duration: 4m 21s )
66 succeeded
0 cached
0 ignored
0 failed
Nextflow command
nextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/f1e2242d9aad4fca9d5bec3746fae479/job_parameters.yaml -w /data/nf_data/server/nf_work/f1e2242d9aad4fca9d5bec3746fae479 -with-report /data/nf_data/server/nf_tasks/f1e2242d9aad4fca9d5bec3746fae479/job_report.html -with-timeline /data/nf_data/server/nf_tasks/f1e2242d9aad4fca9d5bec3746fae479/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/f1e2242d9aad4fca9d5bec3746fae479/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/f1e2242d9aad4fca9d5bec3746fae479' -c /app/launchserver/nextflow.config
CPU-Hours
0.2
Launch directory
/data/nf_data/server/nf_tasks/f1e2242d9aad4fca9d5bec3746fae479
Work directory
/data/nf_data/server/nf_work/f1e2242d9aad4fca9d5bec3746fae479
Project directory
/app/workflows_user/feature_based_molecular_networking_workflow
Script name
nf_workflow.nf
Script ID
eefb578374f8e19dfee71402478e7aa7
Workflow session
e4d0dfb5-a0e3-474b-bd2f-16273b3e63ee
Workflow profile
standard
Nextflow version
version 21.10.0, build 5640 (11-11-2021 18:27 UTC)
Resource Usage
These plots give an overview of the distribution of resource usage for each process.
CPU
Memory
Tasks
This table shows information about each task in the workflow. Use the search box on the right
to filter rows for specific values. Clicking headers will sort the table by that value and
scrolling side to side will reveal more columns.
(tasks table omitted because the dataset is too big)
job_timeline.html 0000644 0000000 0000000 00001022557 14563456762 013140 0 ustar root root
Processes execution timeline
Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)
metadata_filename/ 0000755 0000000 0000000 00000000000 14563456352 013211 5 ustar root root metadata_filename/bra177_spl_ionsexclusicoslista_metadata.csv 0000777 0000000 0000000 00000000000 14563456352 045773 2/data/nf_data/useruploads/gsarini/bra_177/regfilter/bra177_spl_ionsexclusicoslista_metadata.csv ustar root root nextflow_stdout.log 0000644 0000000 0000000 00000135325 14563456763 013563 0 ustar root root N E X T F L O W ~ version 21.10.0
Launching `/app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf` [mad_mirzakhani] - revision: eefb578374
[- ] process > filesummary -
[- ] process > quantification_table_reform... -
[- ] process > filter_spectra -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > createMetadataFile -
[- ] process > calculateGroupings -
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executor > local (3)
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executor > local (5)
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executor > local (5)
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executor > local (5)
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executor > local (8)
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executor > local (28)
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executor > local (50)
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executor > local (60)
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executor > local (60)
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executor > local (61)
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executor > local (61)
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executor > local (61)
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executor > local (61)
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executor > local (61)
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executor > local (61)
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executor > local (61)
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executor > local (61)
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executor > local (61)
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executor > local (61)
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executor > local (61)
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executor > local (61)
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executor > local (61)
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executor > local (61)
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executor > local (61)
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executor > local (61)
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executor > local (61)
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executor > local (61)
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executor > local (61)
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executor > local (61)
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executor > local (61)
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[- ] process > librarygetGNPSAnnotations -
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (61)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[5a/e58a83] process > librarySearchData (17) [ 75%] 41 of 54
[- ] process > librarymergeResults -
[- ] process > librarygetGNPSAnnotations -
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[- ] process > filterNetwork -
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (62)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[5a/e58a83] process > librarySearchData (17) [ 75%] 41 of 54
[- ] process > librarymergeResults -
[- ] process > librarygetGNPSAnnotations -
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [ 0%] 0 of 1
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (62)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[d1/e5f00d] process > librarySearchData (4) [ 77%] 42 of 54
[- ] process > librarymergeResults -
[- ] process > librarygetGNPSAnnotations -
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [ 0%] 0 of 1
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (62)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[d1/e5f00d] process > librarySearchData (4) [ 77%] 42 of 54
[- ] process > librarymergeResults -
[- ] process > librarygetGNPSAnnotations -
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (62)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[a8/55bfb4] process > librarySearchData (49) [ 79%] 43 of 54
[- ] process > librarymergeResults -
[- ] process > librarygetGNPSAnnotations -
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (62)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[0e/908572] process > librarySearchData (3) [ 81%] 44 of 54
[- ] process > librarymergeResults -
[- ] process > librarygetGNPSAnnotations -
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (62)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[cf/748971] process > librarySearchData (44) [ 83%] 45 of 54
[- ] process > librarymergeResults -
[- ] process > librarygetGNPSAnnotations -
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (62)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[4a/4ce89e] process > librarySearchData (24) [ 85%] 46 of 54
[- ] process > librarymergeResults -
[- ] process > librarygetGNPSAnnotations -
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (62)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[a8/680556] process > librarySearchData (21) [ 87%] 47 of 54
[- ] process > librarymergeResults -
[- ] process > librarygetGNPSAnnotations -
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (62)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[2d/87b355] process > librarySearchData (7) [ 88%] 48 of 54
[- ] process > librarymergeResults -
[- ] process > librarygetGNPSAnnotations -
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (62)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[1d/f3776f] process > librarySearchData (20) [ 90%] 49 of 54
[- ] process > librarymergeResults -
[- ] process > librarygetGNPSAnnotations -
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (62)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[3b/a9386c] process > librarySearchData (36) [ 92%] 50 of 54
[- ] process > librarymergeResults -
[- ] process > librarygetGNPSAnnotations -
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (62)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[09/05a39a] process > librarySearchData (16) [ 94%] 51 of 54
[- ] process > librarymergeResults -
[- ] process > librarygetGNPSAnnotations -
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (62)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[cd/2ca84d] process > librarySearchData (50) [ 96%] 52 of 54
[- ] process > librarymergeResults -
[- ] process > librarygetGNPSAnnotations -
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (62)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[18/d25b84] process > librarySearchData (10) [ 98%] 53 of 54
[- ] process > librarymergeResults -
[- ] process > librarygetGNPSAnnotations -
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (63)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[87/5cfc0c] process > librarySearchData (47) [100%] 54 of 54 ✔
[a3/d6c6aa] process > librarymergeResults [ 0%] 0 of 1
[- ] process > librarygetGNPSAnnotations -
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (63)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[87/5cfc0c] process > librarySearchData (47) [100%] 54 of 54 ✔
[a3/d6c6aa] process > librarymergeResults [ 0%] 0 of 1
[- ] process > librarygetGNPSAnnotations -
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (64)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[87/5cfc0c] process > librarySearchData (47) [100%] 54 of 54 ✔
[a3/d6c6aa] process > librarymergeResults [100%] 1 of 1 ✔
[51/6bdbb6] process > librarygetGNPSAnnotations [ 0%] 0 of 1
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (64)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[87/5cfc0c] process > librarySearchData (47) [100%] 54 of 54 ✔
[a3/d6c6aa] process > librarymergeResults [100%] 1 of 1 ✔
[51/6bdbb6] process > librarygetGNPSAnnotations [100%] 1 of 1 ✔
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary [ 0%] 0 of 1
[- ] process > createNetworkGraphML -
executor > local (65)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[87/5cfc0c] process > librarySearchData (47) [100%] 54 of 54 ✔
[a3/d6c6aa] process > librarymergeResults [100%] 1 of 1 ✔
[51/6bdbb6] process > librarygetGNPSAnnotations [100%] 1 of 1 ✔
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[f0/14eb7b] process > enrichClusterSummary (1) [ 0%] 0 of 1
[- ] process > createNetworkGraphML -
executor > local (66)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[87/5cfc0c] process > librarySearchData (47) [100%] 54 of 54 ✔
[a3/d6c6aa] process > librarymergeResults [100%] 1 of 1 ✔
[51/6bdbb6] process > librarygetGNPSAnnotations [100%] 1 of 1 ✔
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[f0/14eb7b] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[75/d5a522] process > createNetworkGraphML (1) [ 0%] 0 of 1
executor > local (66)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[87/5cfc0c] process > librarySearchData (47) [100%] 54 of 54 ✔
[a3/d6c6aa] process > librarymergeResults [100%] 1 of 1 ✔
[51/6bdbb6] process > librarygetGNPSAnnotations [100%] 1 of 1 ✔
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[f0/14eb7b] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[75/d5a522] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
executor > local (66)
[01/1703d6] process > filesummary (1) [100%] 1 of 1 ✔
[30/7e6257] process > quantification_table_reform... [100%] 1 of 1 ✔
[44/276f68] process > filter_spectra (1) [100%] 1 of 1 ✔
[87/5cfc0c] process > librarySearchData (47) [100%] 54 of 54 ✔
[a3/d6c6aa] process > librarymergeResults [100%] 1 of 1 ✔
[51/6bdbb6] process > librarygetGNPSAnnotations [100%] 1 of 1 ✔
[f2/046f96] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[aa/85f7ee] process > calculatePairs (1) [100%] 1 of 1 ✔
[0d/927cb8] process > filterNetwork (1) [100%] 1 of 1 ✔
[78/272a9e] process > createMetadataFile [100%] 1 of 1 ✔
[4c/ef8bcc] process > calculateGroupings (1) [100%] 1 of 1 ✔
[f0/14eb7b] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[75/d5a522] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
Completed at: 15-Feb-2024 18:54:14
Duration : 4m 22s
CPU hours : 0.2
Succeeded : 66
nf_cmd.sh 0000644 0000000 0000000 00000001201 14563456352 011345 0 ustar root root nextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/f1e2242d9aad4fca9d5bec3746fae479/job_parameters.yaml -w /data/nf_data/server/nf_work/f1e2242d9aad4fca9d5bec3746fae479 -with-report /data/nf_data/server/nf_tasks/f1e2242d9aad4fca9d5bec3746fae479/job_report.html -with-timeline /data/nf_data/server/nf_tasks/f1e2242d9aad4fca9d5bec3746fae479/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/f1e2242d9aad4fca9d5bec3746fae479/job_dag.html -with-weblog http://localhost:4000/nf_weblog/f1e2242d9aad4fca9d5bec3746fae479 -c /app/launchserver/nextflow.config nf_output/ 0000755 0000000 0000000 00000000000 14563456757 011625 5 ustar root root nf_output/filesummary/ 0000755 0000000 0000000 00000000000 14563456360 014150 5 ustar root root nf_output/filesummary/summaryresult.tsv 0000644 0000000 0000000 00000000001 14563456360 017631 0 ustar root root
nf_output/metadata/ 0000755 0000000 0000000 00000000000 14563456360 013373 5 ustar root root nf_output/metadata/merged_metadata.tsv 0000644 0000000 0000000 00000000510 14563456360 017230 0 ustar root root filename ATTRIBUTE_Sample
20230720_ACT177_ORGms2_SL1_POS_1-C,1_01_38562.d.mzXML BRA177
20230719_ACT177_ORGms2_SL1_POS_1-C,1_01_38548.d.mzXML BRA177
20230720_ACT177_ORGms2_SL1_POS_1-C,1_02_38563.d.mzXML BRA177
20230720_ACT177_ORGms2_SL1_POS_1-C,1_03_38564.d.mzXML BRA177
20230720_Branco_MS2act177_POS_1-C,4_01_38561.d.mzXML Brco
nf_output/networking/ 0000755 0000000 0000000 00000000000 14563456762 014010 5 ustar root root nf_output/networking/network_singletons.graphml 0000644 0000000 0000000 00000136715 14563456762 021337 0 ustar root root
0.0
0.0
0.0
0.0
0.0
0
1
Spectral Match to Hypoxanthine from NIST14
C1=NC2=C(N1)C(=O)NC=N2
InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
2
3-Indoleacetamide - 40.0 eV
c1ccc2c(c1)c(c[nH]2)CC(=N)O
InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
0.0
0.0
0.0
0.0
0.0
0
1
TYRAMINE - 60.0 eV
NCCC1=CC=C(O)C=C1
InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
2
ReSpect:PS004203 Anthranilic acid|2-AA|o???Aminobenzoic Acid|Vitamin L1|2-Carboxyaniline|2-aminobenzoate
C1=CC=C(C(=C1)C(=O)O)N
InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
1
ReSpect:PM014402 Cyclo(Ala-Ile)
nan
nan
0.0
0.0
0.0
0.0
0.0
0
1
ReSpect:PM014403 Cyclo(Ala-Leu)
C[C@H]1C(=O)N[C@H](C(=O)N1)CC(C)C
InChI=1S/C9H16N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12)/t6-,7-/m0/s1
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
1
Massbank:KO002831 N-Ethylmaleimide
CCn(c(=O)1)c(=O)cc1
1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
1
cyclo(L-Val-L-Pro)
nan
nan
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
1
4-hydroxybenzaldehyde CollisionEnergy:205060
O=Cc1ccc(O)cc1
"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H"
0.0
0.0
0.0
0.0
0.0
0
1
Adenine - 40.0 eV
c1[nH]c(c-2ncnc2n1)N
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
1
XANTHINE - 60.0 eV
O=C1NC2=C(NC=N2)C(=O)N1
InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
0.0
0.0
0.0
0.0
0.0
0
3
0.0
0.0
0.0
0.0
0.0
0
1
Benzoic acid
O=C(O)C=1C=CC=CC1
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
0.0
0.0
0.0
0.0
0.0
0
1
THYMINE
CC1=C(N=C(N=C1)O)O
"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)"
0.0
0.0
0.0
0.0
0.0
0
1
NIACINAMIDE
N=C(O)c1cccnc1
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
1
NCGC00332267-02!N-(2-phenylethyl)acetamide
CC(=O)NCCC1=CC=CC=C1
InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
3
ADENINE
Nc1nc[nH]c2ncnc1-2
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
1
HMDB:HMDB00289-490 Uric acid
O=C1NC2=C(N1)C(=O)NC(=O)N2
InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
1
0.0
0.0
0.0
0.0
0.0
0
-1
0.0
0.0
0.0
0.0
0.0
0
-1
0.0
0.0
0.0
0.0
0.0
0
-1
0.0
0.0
0.0
0.0
0.0
0
-1
0.0
0.0
0.0
0.0
0.0
0
-1
0.0
0.0
0.0
0.0
0.0
0
-1
0.0
0.0
0.0
0.0
0.0
0
-1
not sure
0.0
0.0
0.0
0.0
0.0
0
-1
0.0
0.0
0.0
0.0
0.0
0
-1
NCGC00380778-01_C9H14N2O3_(3S,8aS)-3-[(1R)-1-Hydroxyethyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CC(O)C1NC(=O)C2CCCN2C1=O
InChI=1S/C9H14N2O3/c1-5(12)7-9(14)11-4-2-3-6(11)8(13)10-7/h5-7,12H,2-4H2,1H3,(H,10,13)
-50.043
-50
0.782
0
64
5413
1
Cosine
0.782
0.984
0
0.9158
0
64
155
1
Cosine
0.9158
9.996
9
0.8449
0
64
229
1
Cosine
0.8449
-0.984
0
0.9263
0
64
11
1
Cosine
0.9263
13.991
13
0.8493
0
64
53430
1
Cosine
0.8493
-10.991
-10
0.7577
0
64
61
1
Cosine
0.7577
-15.995
-15
0.7616
0
64
65
1
Cosine
0.7616
26.986
26
0.86
0
64
85
1
Cosine
0.86
-27.047
-27
0.8105
0
64
141
1
Cosine
0.8105
9.996
9
0.8982
0
64
174
1
Cosine
0.8982
-19.006
-19
0.7479
0
109
229
1
Cosine
0.7479
44.996
44
0.7458
0
109
65
1
Cosine
0.7458
2.016
2
0.9118
0
109
85
1
Cosine
0.9118
-19.006
-19
0.7502
0
109
174
1
Cosine
0.7502
48.984
48
0.7037
0
296
104
1
Cosine
0.7037
72.057
72
0.7138
0
296
19
1
Cosine
0.7138
1.979
1
0.7712
0
296
229
1
Cosine
0.7712
-15.011
-15
0.8659
0
296
85
1
Cosine
0.8659
-44.026
-44
0.7148
0
296
129562
1
Cosine
0.7148
39.022
39
0.7125
0
296
141
1
Cosine
0.7125
-30.01
-30
0.769
0
296
128082
1
Cosine
0.769
-39.011
-39
0.7329
0
53448
53447
2
Cosine
0.7329
15.995
15
0.7735
0
71
78589
1
Cosine
0.7735
24.025
24
0.778
0
363
21
1
Cosine
0.778
9.962
9
0.7949
0
141
104
1
Cosine
0.7949
-22.995
-22
0.8134
0
141
5413
1
Cosine
0.8134
28.031
28
0.7811
0
141
155
1
Cosine
0.7811
-28.031
-28
0.822
0
141
11
1
Cosine
0.822
41.038
41
0.7828
0
141
53430
1
Cosine
0.7828
-54.033
-54
0.8133
0
141
85
1
Cosine
0.8133
-5.004
-5
0.7469
0
141
129562
1
Cosine
0.7469
9.012
9
0.7542
0
141
128082
1
Cosine
0.7542
2.015
2
0.7225
0
114
19
1
Cosine
0.7225
26.016
26
0.7263
0
114
129562
1
Cosine
0.7263
-3.977
-3
0.7483
0
142
61
1
Cosine
0.7483
2.016
2
0.8143
0
125
393
1
Cosine
0.8143
-17.027
-17
0.7779
0
125
78589
1
Cosine
0.7779
59.037
59
0.8128
0
125
21
1
Cosine
0.8128
-14.016
-14
0.8781
0
49
229
1
Cosine
0.8781
23.027
23
0.7382
0
49
11
1
Cosine
0.7382
-10.021
-10
0.7795
0
49
53430
1
Cosine
0.7795
-14.016
-14
0.922
0
49
174
1
Cosine
0.922
-56.063
-56
0.705
0
49
129562
1
Cosine
0.705
-14.016
-14
0.8102
0
110
59
1
Cosine
0.8102
0.0
0
0.8845
0
110
221
1
Cosine
0.8845
16.031
16
0.7503
0
110
129562
1
Cosine
0.7503
16.031
16
0.7968
0
221
129562
1
Cosine
0.7968
-14.015
-14
0.8293
0
221
59
1
Cosine
0.8293
0.977
0
0.7366
0
172
53535
1
Cosine
0.7366
9.012
9
0.7791
0
229
155
1
Cosine
0.7791
9.012
9
0.771
0
229
11
1
Cosine
0.771
-0.995
0
0.7465
0
229
61
1
Cosine
0.7465
-0.0
0
0.927
0
229
174
1
Cosine
0.927
4.954
4
0.7293
0
229
78589
1
Cosine
0.7293
-18.012
-18
0.7292
0
153
5413
1
Cosine
0.7292
33.014
33
0.7365
0
153
155
1
Cosine
0.7365
-33.015
-33
0.7363
0
153
11
1
Cosine
0.7363
-59.016
-59
0.8151
0
153
85
1
Cosine
0.8151
13.995
13
0.7677
0
153
128082
1
Cosine
0.7677
0.995
0
0.7082
0
53535
169
1
Cosine
0.7082
23.073
23
0.7112
0
19
104
1
Cosine
0.7112
74.073
74
0.7498
0
19
53430
1
Cosine
0.7498
42.047
42
0.8961
0
19
128082
1
Cosine
0.8961
28.031
28
0.8905
0
19
129562
1
Cosine
0.8905
18.973
18
0.7147
0
128082
104
1
Cosine
0.7147
32.007
32
0.7282
0
128082
5413
1
Cosine
0.7282
-45.021
-45
0.7909
0
128082
85
1
Cosine
0.7909
-14.016
-14
0.8912
0
128082
129562
1
Cosine
0.8912
16.031
16
0.7394
0
128082
59
1
Cosine
0.7394
61.053
61
0.7497
0
393
21
1
Cosine
0.7497
-51.027
-51
0.7825
0
11
5413
1
Cosine
0.7825
-0.0
0
0.9631
0
11
155
1
Cosine
0.9631
26.001
26
0.871
0
11
85
1
Cosine
0.871
9.012
9
0.8276
0
11
174
1
Cosine
0.8276
13.007
13
0.7861
0
11
53430
1
Cosine
0.7861
-91.044
-91
0.7099
0
76
5413
1
Cosine
0.7099
14.016
14
0.8224
0
169
61
1
Cosine
0.8224
29.986
29
0.8473
0
65
53430
1
Cosine
0.8473
25.991
25
0.7639
0
65
174
1
Cosine
0.7639
0.001
0
0.7498
0
140
266
3
Cosine
0.7498
42.011
42
0.9065
0
78589
21
1
Cosine
0.9065
-1.032
-1
0.7547
0
78589
24
1
Cosine
0.7547
9.012
9
0.8218
0
174
155
1
Cosine
0.8218
3.995
3
0.7455
0
174
53430
1
Cosine
0.7455
-0.995
0
0.7685
0
174
61
1
Cosine
0.7685
13.007
13
0.7404
0
53430
155
1
Cosine
0.7404
-12.995
-12
0.8189
0
53430
85
1
Cosine
0.8189
27.995
27
0.7011
0
147
104
1
Cosine
0.7011
-18.011
-18
0.7441
0
147
1497
1
Cosine
0.7441
-51.027
-51
0.7888
0
155
5413
1
Cosine
0.7888
-26.002
-26
0.8464
0
155
85
1
Cosine
0.8464
9.984
9
0.8092
0
1497
104
1
Cosine
0.8092
-23.018
-23
0.7281
0
1497
5413
1
Cosine
0.7281
42.047
42
0.7194
0
59
326
1
Cosine
0.7194
-13.034
-13
0.7938
0
104
5413
1
Cosine
0.7938
19.006
19
0.8442
0
149
85
1
Cosine
0.8442