flow_filelinking.yaml0000644000000000000000000000014114730072366013766 0ustar rootroot- parameter: input_spectra target: input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf input_spectra/0000755000000000000000000000000014730072366012444 5ustar rootrootinput_spectra/240820_posGlcA_standards_single_adduct_v2.mgf0000777000000000000000000000000014730072366042337 2/data/nf_data/useruploads/nrb5391/myLibs/240820_posGlcA_standards_single_adduct_v2.mgfustar rootrootjob_dag.html0000644000000000000000000001451314730072406012036 0ustar rootroot Nextflow Cytoscape.js with Dagre

Nextflow Cytoscape.js with Dagre

job_parameters.yaml0000644000000000000000000000227314730072366013451 0ustar rootrootOMETAFLOW_SERVER: http://ometaflow-launchserver:4000 OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library OMETAMASST_SERVER: http://ometamasst-web:5000/masst OMETATASK: df017bedaaef47ee96c0b4f1e1c31a73 OMETAUSER: nrb5391 create_time: 2024-12-16 10:39:25 PST-0800 description: pos_GlcA_standards_NLs extract: 'NO' extractnaming: condensed input_spectra: /data/nf_data/server/nf_tasks/df017bedaaef47ee96c0b4f1e1c31a73/input_spectra max_extracted_scans: '10000' maxfilesize: '300' parallel_files: 'YES' publishdir: /data/nf_data/server/nf_tasks/df017bedaaef47ee96c0b4f1e1c31a73 query: QUERY scaninfo(MS2DATA) WHERE MS2NL=176.0321:TOLERANCEMZ=0.003 ||| QUERY scaninfo(MS2DATA) WHERE MS2NL=194.0425:TOLERANCEMZ=0.003 ||| QUERY scaninfo(MS2DATA) WHERE MS2NL=(176.0321 OR 194.0425):TOLERANCEMZ=0.003 ||| QUERY scaninfo(MS2DATA) WHERE MS2NL=176.0321:INTENSITYPERCENT=5:TOLERANCEMZ=0.003 ||| QUERY scaninfo(MS2DATA) WHERE MS2NL=194.0425:INTENSITYPERCENT=5:TOLERANCEMZ=0.003 ||| QUERY scaninfo(MS2DATA) WHERE MS2NL=(176.0321 OR 194.0425):INTENSITYPERCENT=5:TOLERANCEMZ=0.003 task: df017bedaaef47ee96c0b4f1e1c31a73 usi: '' workflow_version: SERVER:2024.09.17;WORKFLOW:2024.08.21 workflowname: massql_workflow job_report.html0000644000000000000000001314633214730072406012627 0ustar rootroot [extravagant_laplace] Nextflow Workflow Report

Nextflow workflow report

[extravagant_laplace]

Workflow execution completed successfully!
Run times
16-Dec-2024 18:39:28 - 16-Dec-2024 18:39:41 (duration: 12.8s)
  5 succeeded  
  0 cached  
  0 ignored  
  0 failed  
Nextflow command
nextflow run /app/workflows_user/massql_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/df017bedaaef47ee96c0b4f1e1c31a73/job_parameters.yaml -w /data/nf_data/server/nf_work/df017bedaaef47ee96c0b4f1e1c31a73 -with-report /data/nf_data/server/nf_tasks/df017bedaaef47ee96c0b4f1e1c31a73/job_report.html -with-timeline /data/nf_data/server/nf_tasks/df017bedaaef47ee96c0b4f1e1c31a73/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/df017bedaaef47ee96c0b4f1e1c31a73/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/df017bedaaef47ee96c0b4f1e1c31a73' -c /app/launchserver/nextflow.config
CPU-Hours
(a few seconds)
Launch directory
/data/nf_data/server/nf_tasks/df017bedaaef47ee96c0b4f1e1c31a73
Work directory
/data/nf_data/server/nf_work/df017bedaaef47ee96c0b4f1e1c31a73
Project directory
/app/workflows_user/massql_workflow
Script name
nf_workflow.nf
Script ID
4e3ef112b15252b8d66c9d5e63df6fd1
Workflow session
4b230b9f-e65e-4aaf-a0a6-aae423686c9a
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

Job Duration

I/O

Tasks

This table shows information about each task in the workflow. Use the search box on the right to filter rows for specific values. Clicking headers will sort the table by that value and scrolling side to side will reveal more columns.

(tasks table omitted because the dataset is too big)
job_timeline.html0000644000000000000000000075623014730072406013122 0ustar rootroot

Processes execution timeline

Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)

nextflow_stdout.log0000644000000000000000000000637314730072406013543 0ustar rootrootN E X T F L O W ~ version 21.10.0 Launching `/app/workflows_user/massql_workflow/nf_workflow.nf` [extravagant_laplace] - revision: 4e3ef112b1 [- ] process > validateQuery - [- ] process > prepInputFiles - [- ] process > queryData - [- ] process > formatResultsMergeRounds - [- ] process > validateQuery [ 0%] 0 of 1 [- ] process > prepInputFiles [ 0%] 0 of 1 [- ] process > queryData - [- ] process > formatResultsMergeRounds - [- ] process > summarizeResults - executor > local (2) [c7/e466a7] process > validateQuery [ 0%] 0 of 1 [db/27c0d8] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > queryData - [- ] process > formatResultsMergeRounds - [- ] process > summarizeResults - executor > local (2) [c7/e466a7] process > validateQuery [ 0%] 0 of 1 [db/27c0d8] process > prepInputFiles (1) [100%] 1 of 1 ✔ [- ] process > queryData - [- ] process > formatResultsMergeRounds - [- ] process > summarizeResults - executor > local (3) [c7/e466a7] process > validateQuery [100%] 1 of 1 ✔ [db/27c0d8] process > prepInputFiles (1) [100%] 1 of 1 ✔ [b6/b651dc] process > queryData (1) [ 0%] 0 of 1 [- ] process > formatResultsMergeRounds - [- ] process > summarizeResults - executor > local (4) [c7/e466a7] process > validateQuery [100%] 1 of 1 ✔ [db/27c0d8] process > prepInputFiles (1) [100%] 1 of 1 ✔ [b6/b651dc] process > queryData (1) [100%] 1 of 1 ✔ [60/17ba39] process > formatResultsMergeRounds (1) [ 0%] 0 of 1 [- ] process > summarizeResults - executor > local (5) [c7/e466a7] process > validateQuery [100%] 1 of 1 ✔ [db/27c0d8] process > prepInputFiles (1) [100%] 1 of 1 ✔ [b6/b651dc] process > queryData (1) [100%] 1 of 1 ✔ [60/17ba39] process > formatResultsMergeRounds (1) [100%] 1 of 1 ✔ [6d/20d826] process > summarizeResults (1) [ 0%] 0 of 1 executor > local (5) [c7/e466a7] process > validateQuery [100%] 1 of 1 ✔ [db/27c0d8] process > prepInputFiles (1) [100%] 1 of 1 ✔ [b6/b651dc] process > queryData (1) [100%] 1 of 1 ✔ [60/17ba39] process > formatResultsMergeRounds (1) [100%] 1 of 1 ✔ [6d/20d826] process > summarizeResults (1) [ 0%] 0 of 1 executor > local (5) [c7/e466a7] process > validateQuery [100%] 1 of 1 ✔ [db/27c0d8] process > prepInputFiles (1) [100%] 1 of 1 ✔ [b6/b651dc] process > queryData (1) [100%] 1 of 1 ✔ [60/17ba39] process > formatResultsMergeRounds (1) [100%] 1 of 1 ✔ [6d/20d826] process > summarizeResults (1) [100%] 1 of 1 ✔ executor > local (5) [c7/e466a7] process > validateQuery [100%] 1 of 1 ✔ [db/27c0d8] process > prepInputFiles (1) [100%] 1 of 1 ✔ [b6/b651dc] process > queryData (1) [100%] 1 of 1 ✔ [60/17ba39] process > formatResultsMergeRounds (1) [100%] 1 of 1 ✔ [6d/20d826] process > summarizeResults (1) [100%] 1 of 1 ✔ nf_cmd.sh0000644000000000000000000000114514730072366011347 0ustar rootrootnextflow run /app/workflows_user/massql_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/df017bedaaef47ee96c0b4f1e1c31a73/job_parameters.yaml -w /data/nf_data/server/nf_work/df017bedaaef47ee96c0b4f1e1c31a73 -with-report /data/nf_data/server/nf_tasks/df017bedaaef47ee96c0b4f1e1c31a73/job_report.html -with-timeline /data/nf_data/server/nf_tasks/df017bedaaef47ee96c0b4f1e1c31a73/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/df017bedaaef47ee96c0b4f1e1c31a73/job_dag.html -with-weblog http://localhost:4000/nf_weblog/df017bedaaef47ee96c0b4f1e1c31a73 -c /app/launchserver/nextflow.confignf_output/0000755000000000000000000000000014730072405011601 5ustar rootrootnf_output/summary/0000755000000000000000000000000014730072405013276 5ustar rootrootnf_output/summary/summary.html0000644000000000000000000003133014730072405015661 0ustar rootroot
nf_output/msql/0000755000000000000000000000000014730072403012553 5ustar rootrootnf_output/msql/merged_query_results.tsv0000644000000000000000000017132314730072403017571 0ustar rootrootcharge filename i i_norm i_norm_ms1 ms1scan mslevel original_path precmz query_index rt scan 1 240820_posGlcA_standards_single_adduct_v2.mgf 5259180.3583984375 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 339.1550624 0 0 385 1 240820_posGlcA_standards_single_adduct_v2.mgf 32243492.140625 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 353.134327 0 0 431 1 240820_posGlcA_standards_single_adduct_v2.mgf 13535412.115234377 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 353.1342468 0 0 446 1 240820_posGlcA_standards_single_adduct_v2.mgf 14904408.94921875 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 369.1292416 0 0 451 1 240820_posGlcA_standards_single_adduct_v2.mgf 34380005.015625 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 330.1183426 0 0 461 1 240820_posGlcA_standards_single_adduct_v2.mgf 2743716.3493652344 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 330.1183426 0 0 596 1 240820_posGlcA_standards_single_adduct_v2.mgf 8453855.065429688 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 286.0921278 0 0 656 1 240820_posGlcA_standards_single_adduct_v2.mgf 2807588.810546875 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 328.1026925 0 0 686 1 240820_posGlcA_standards_single_adduct_v2.mgf 2553973.873535156 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 300.0713924 0 0 720 1 240820_posGlcA_standards_single_adduct_v2.mgf 1926734.860839844 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 348.1287537 0 0 1096 1 240820_posGlcA_standards_single_adduct_v2.mgf 1490510.644165039 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 354.1183426 0 0 1107 1 240820_posGlcA_standards_single_adduct_v2.mgf 2419366.78125 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 332.1337891 0 0 1156 1 240820_posGlcA_standards_single_adduct_v2.mgf 682461.7492675781 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 310.0921278 0 0 1177 1 240820_posGlcA_standards_single_adduct_v2.mgf 204672.7373046875 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 348.1289063 0 0 1316 1 240820_posGlcA_standards_single_adduct_v2.mgf 465547.8487548828 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 395.1448917 0 0 1418 1 240820_posGlcA_standards_single_adduct_v2.mgf 281759.2293701172 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 357.0816227 0 0 1489 1 240820_posGlcA_standards_single_adduct_v2.mgf 19002439.56835937 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 454.1496427 0 0 1496 1 240820_posGlcA_standards_single_adduct_v2.mgf 4413970.078125 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 376.1235352 0 0 1556 1 240820_posGlcA_standards_single_adduct_v2.mgf 134383.7784423828 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 310.0921278 0 0 1576 1 240820_posGlcA_standards_single_adduct_v2.mgf 505298.9909667969 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 339.071058 0 0 1618 1 240820_posGlcA_standards_single_adduct_v2.mgf 112223.81713867188 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 337.053 0 0 1729 1 240820_posGlcA_standards_single_adduct_v2.mgf 376911.2661132813 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 511.0540876 0 0 1748 1 240820_posGlcA_standards_single_adduct_v2.mgf 2819684.8752441406 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 353.0867081 0 0 1946 1 240820_posGlcA_standards_single_adduct_v2.mgf 1730466.2130126953 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 431.0972728 0 0 2026 1 240820_posGlcA_standards_single_adduct_v2.mgf 108551.47253417967 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 371.0972728 0 0 2064 1 240820_posGlcA_standards_single_adduct_v2.mgf 5886347.127929688 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 374.1079712 0 0 2116 1 240820_posGlcA_standards_single_adduct_v2.mgf 883873.9719238281 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 405.1180082 0 0 2214 1 240820_posGlcA_standards_single_adduct_v2.mgf 2901558.282714844 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 405.0816227 0 0 2251 1 240820_posGlcA_standards_single_adduct_v2.mgf 770400.1394042969 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 479.0820166 0 0 2288 1 240820_posGlcA_standards_single_adduct_v2.mgf 23190054.67578125 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 431.0972728 0 0 2316 1 240820_posGlcA_standards_single_adduct_v2.mgf 505598.9375 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 405.1180082 0 0 2563 1 240820_posGlcA_standards_single_adduct_v2.mgf 250901.4485778809 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 527.0490023 0 0 2571 1 240820_posGlcA_standards_single_adduct_v2.mgf 1191623.7094726562 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 479.0820166 0 0 2618 1 240820_posGlcA_standards_single_adduct_v2.mgf 69927.02990722656 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 527.0490023 0 0 2652 1 240820_posGlcA_standards_single_adduct_v2.mgf 4603954.758300781 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 598.2126465 0 0 2696 1 240820_posGlcA_standards_single_adduct_v2.mgf 3198125.5627441406 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 405.1180082 0 0 2697 1 240820_posGlcA_standards_single_adduct_v2.mgf 1181529.0988769531 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 463.087102 0 0 2721 1 240820_posGlcA_standards_single_adduct_v2.mgf 1980211.8518066409 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 463.087102 0 0 2727 1 240820_posGlcA_standards_single_adduct_v2.mgf 6525978.252441406 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 447.0921874 0 0 2747 1 240820_posGlcA_standards_single_adduct_v2.mgf 244489.99169921875 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 405.1180082 0 0 2759 1 240820_posGlcA_standards_single_adduct_v2.mgf 5911105.979003906 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 447.0921874 0 0 2761 1 240820_posGlcA_standards_single_adduct_v2.mgf 1327808.1427001953 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 463.087102 0 0 2903 1 240820_posGlcA_standards_single_adduct_v2.mgf 8478494.853027344 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 479.1184021 0 0 2956 1 240820_posGlcA_standards_single_adduct_v2.mgf 1235708.1270751953 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 447.0921874 0 0 2978 1 240820_posGlcA_standards_single_adduct_v2.mgf 1671763.0224609375 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 495.0769313 0 0 2998 1 240820_posGlcA_standards_single_adduct_v2.mgf 1152599.6744384766 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 449.1078375 0 0 3001 1 240820_posGlcA_standards_single_adduct_v2.mgf 743346.2407226562 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 479.1184021 0 0 3017 1 240820_posGlcA_standards_single_adduct_v2.mgf 18061237.31640625 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 447.0921874 0 0 3081 1 240820_posGlcA_standards_single_adduct_v2.mgf 1146850.8322753906 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 449.1078375 0 0 3107 1 240820_posGlcA_standards_single_adduct_v2.mgf 508899.11083984375 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 419.1336583 0 0 3124 1 240820_posGlcA_standards_single_adduct_v2.mgf 407432.03088378906 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 465.2119086 0 0 3167 1 240820_posGlcA_standards_single_adduct_v2.mgf 4001111.1118164062 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 539.248688 0 0 3206 1 240820_posGlcA_standards_single_adduct_v2.mgf 5728050.267822266 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 827.8294158 0 0 3228 1 240820_posGlcA_standards_single_adduct_v2.mgf 2434922.454345703 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 477.1027521 0 0 3257 1 240820_posGlcA_standards_single_adduct_v2.mgf 1128429.151611328 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 479.1184021 0 0 3366 1 240820_posGlcA_standards_single_adduct_v2.mgf 149621.24353027344 1.0 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input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 448.2093811 5 0 4018 1 240820_posGlcA_standards_single_adduct_v2.mgf 13507456.974609377 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 475.232644 5 0 4021 1 240820_posGlcA_standards_single_adduct_v2.mgf 11545613.908203123 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 545.1653523 5 0 4026 1 240820_posGlcA_standards_single_adduct_v2.mgf 229719.37622070312 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 461.1078375 5 0 4124 1 240820_posGlcA_standards_single_adduct_v2.mgf 42169.03588867188 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 447.2013439 5 0 4184 1 240820_posGlcA_standards_single_adduct_v2.mgf 107521.78833007812 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 475.26902 5 0 4248 1 240820_posGlcA_standards_single_adduct_v2.mgf 882471.9744873047 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 507.2588588 5 0 4308 1 240820_posGlcA_standards_single_adduct_v2.mgf 1563570.9455566406 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 406.1263823 5 0 4336 1 240820_posGlcA_standards_single_adduct_v2.mgf 993708.4603271484 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 501.2482941 5 0 4413 1 240820_posGlcA_standards_single_adduct_v2.mgf 379388.2219238281 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 471.2224733 5 0 4489 1 240820_posGlcA_standards_single_adduct_v2.mgf 398417.4599609375 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 626.3534546 5 0 4558 1 240820_posGlcA_standards_single_adduct_v2.mgf 127852.4992980957 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 486.97247 5 0 4786 1 240820_posGlcA_standards_single_adduct_v2.mgf 439319.8822021485 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 626.3534875 5 0 5063 1 240820_posGlcA_standards_single_adduct_v2.mgf 1636309.5845947266 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 626.3534875 5 0 5108 1 240820_posGlcA_standards_single_adduct_v2.mgf 612483.9111328125 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 400.1964722 5 0 5386 1 240820_posGlcA_standards_single_adduct_v2.mgf 264375.8009033203 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 553.3371091 5 0 5826 1 240820_posGlcA_standards_single_adduct_v2.mgf 597851.4664306641 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 553.3371091 5 0 5952 1 240820_posGlcA_standards_single_adduct_v2.mgf 13642713.153320312 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 647.3789739 5 0 5996 1 240820_posGlcA_standards_single_adduct_v2.mgf 9927075.03540039 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 647.3789739 5 0 6023 1 240820_posGlcA_standards_single_adduct_v2.mgf 1901658.1799316409 1.0 0 2 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 577.3734946 5 0 6426 nf_output/validation/0000755000000000000000000000000014730072376013742 5ustar rootrootnf_output/validation/validated_query.txt0000644000000000000000000000002014730072376017655 0ustar rootroot["Parse Error"] nf_resume_cmd.sh0000644000000000000000000000115514730072366012730 0ustar rootrootnextflow run /app/workflows_user/massql_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/df017bedaaef47ee96c0b4f1e1c31a73/job_parameters.yaml -w /data/nf_data/server/nf_work/df017bedaaef47ee96c0b4f1e1c31a73 -with-report /data/nf_data/server/nf_tasks/df017bedaaef47ee96c0b4f1e1c31a73/job_report.html -with-timeline /data/nf_data/server/nf_tasks/df017bedaaef47ee96c0b4f1e1c31a73/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/df017bedaaef47ee96c0b4f1e1c31a73/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/df017bedaaef47ee96c0b4f1e1c31a73 -c /app/launchserver/nextflow.configsubmission_parameters.yaml0000644000000000000000000000161114730072366015065 0ustar rootrootcreate_time: 2024-12-16 10:39:25 PST-0800 description: pos_GlcA_standards_NLs extract: 'NO' extractnaming: condensed input_spectra: USERUPLOAD/nrb5391/myLibs/240820_posGlcA_standards_single_adduct_v2.mgf max_extracted_scans: '10000' maxfilesize: '300' parallel_files: 'YES' query: QUERY scaninfo(MS2DATA) WHERE MS2NL=176.0321:TOLERANCEMZ=0.003 ||| QUERY scaninfo(MS2DATA) WHERE MS2NL=194.0425:TOLERANCEMZ=0.003 ||| QUERY scaninfo(MS2DATA) WHERE MS2NL=(176.0321 OR 194.0425):TOLERANCEMZ=0.003 ||| QUERY scaninfo(MS2DATA) WHERE MS2NL=176.0321:INTENSITYPERCENT=5:TOLERANCEMZ=0.003 ||| QUERY scaninfo(MS2DATA) WHERE MS2NL=194.0425:INTENSITYPERCENT=5:TOLERANCEMZ=0.003 ||| QUERY scaninfo(MS2DATA) WHERE MS2NL=(176.0321 OR 194.0425):INTENSITYPERCENT=5:TOLERANCEMZ=0.003 task: df017bedaaef47ee96c0b4f1e1c31a73 usi: '' workflow_version: SERVER:2024.09.17;WORKFLOW:2024.08.21 workflowname: massql_workflow workflowdisplay.yaml0000644000000000000000000000667514730072366013726 0ustar rootrootname: massql_workflow displayname: STUFF Views: - name: Query Results displayname: Query Results viewname: queryresults displaytype: datatable_serverbig parameters: filename: nf_output/msql/merged_query_results.tsv columns: - title: "View" data: - title: "original_path" data: original_path - title: "scan" data: scan - title: "rt" data: rt - title: "precmz" data: precmz - title: "mslevel" data: mslevel - title: "query_index" data: query_index columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View LCMS File
View Spectrum `;}}]' - name: Extraction Results displayname: Extraction Results viewname: extractionresults displaytype: datatable_serverbig parameters: filename: nf_output/extracted/extracted.tsv columns: - title: "View" data: - title: "new_filename" data: new_filename - title: "new_scan" data: new_scan - title: "rt" data: rt - title: "precmz" data: precmz - title: "mslevel" data: mslevel - title: "query_index" data: query_index columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Spectrum `;}}]' # New section - name: section displayname: Downstream Analysis viewname: section displaytype: section # Linking out to do molecular networking - name: Downstream Analysis - Run Molecular Networking displayname: Downstream Analysis - Run Molecular Networking viewname: downstreamworkflow displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:classical_networking_workflow hashparam: - input_spectra:TASKLOCATION/[task]/nf_output/extracted/extracted_mzML/ - description:Downstream from [task] MassQL # Linking out to do massql - name: Downstream Analysis - Run MassQL displayname: Downstream Analysis - Run MassQL viewname: downstreamworkflow2 displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:massql_workflow hashparam: - input_spectra:TASKLOCATION/[task]/nf_output/extracted/extracted_mzML/ - description:Downstream from [task] MassQL