flow_filelinking.yaml0000644000000000000000000000000314746716054013771 0ustar rootroot[] job_dag.html0000644000000000000000000000223214746716306012044 0ustar rootroot 
flowchart TB
    subgraph " "
    v0["Channel.fromPath"]
    end
    v1([prepData])
    v2([searchFASST])
    subgraph " "
    v3[" "]
    end
    v0 --> v1
    v1 --> v2
    v2 --> v3
job_parameters.yaml0000644000000000000000000000345714746716054013464 0ustar rootrootOMETAFLOW_SERVER: http://ometaflow-launchserver:4000 OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library OMETAMASST_SERVER: http://ometamasst-web:5000/masst OMETATASK: d79005a4e22a49f78f3865ffec82b049 OMETAUSER: rosen8 analog: 'Yes' cosine: '0.7' create_time: 2025-01-30 07:37:32 PST-0800 database: metabolomicspanrepo_index_latest description: Kurstakin analogs MASST search_MyMergedSpectra_PanrepoLatest entrymode: form fragment_tolerance: '0.02' precursor_tolerance: '0.02' publishdir: /data/nf_data/server/nf_tasks/d79005a4e22a49f78f3865ffec82b049 task: d79005a4e22a49f78f3865ffec82b049 usi: "mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:76162\r\ \nmzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:76143\r\ \nmzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75850\r\ \nmzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75725\r\ \nmzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75559\r\ \nmzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75469\r\ \nmzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75278\r\ \nmzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75167\r\ \nmzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:74562\r\ \nmzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:74014\r\ \nmzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:73608" usi_file: NO_FILE workflow_version: SERVER:2025.01.28;WORKFLOW:2014.10.09 workflowname: fasst_batch_workflow job_report.html0000644000000000000000001313644514746716306012646 0ustar rootroot [naughty_kalam] Nextflow Workflow Report

Nextflow workflow report

[naughty_kalam]

Workflow execution completed successfully!
Run times
30-Jan-2025 15:37:35 - 30-Jan-2025 15:40:05 (duration: 2m 29s)
  2 succeeded  
  0 cached  
  0 ignored  
  0 failed  
Nextflow command
nextflow run /app/workflows_user/fasst_batch_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/d79005a4e22a49f78f3865ffec82b049/job_parameters.yaml -w /data/nf_data/server/nf_work/d79005a4e22a49f78f3865ffec82b049 -with-report /data/nf_data/server/nf_tasks/d79005a4e22a49f78f3865ffec82b049/job_report.html -with-timeline /data/nf_data/server/nf_tasks/d79005a4e22a49f78f3865ffec82b049/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/d79005a4e22a49f78f3865ffec82b049/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/d79005a4e22a49f78f3865ffec82b049' -c /app/launchserver/nextflow.config
CPU-Hours
(a few seconds)
Launch directory
/data/nf_data/server/nf_tasks/d79005a4e22a49f78f3865ffec82b049
Work directory
/data/nf_data/server/nf_work/d79005a4e22a49f78f3865ffec82b049
Project directory
/app/workflows_user/fasst_batch_workflow
Script name
nf_workflow.nf
Script ID
458f1dc14e0d06e4bff38d7986b57c1e
Workflow session
7aa32144-d2f3-4a33-abbc-767279eb5259
Workflow profile
standard
Nextflow version
version 24.04.4, build 5917 (01-08-2024 07:05 UTC)

Resource Usage

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

CPU

Memory

Job Duration

I/O

Tasks

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

(tasks table omitted because the dataset is too big)
job_timeline.html0000644000000000000000000075450414746716306013137 0ustar rootroot

Processes execution timeline

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

nextflow_stdout.log0000644000000000000000000000166014746716306013550 0ustar rootroot N E X T F L O W ~ version 24.04.4 Launching `/app/workflows_user/fasst_batch_workflow/nf_workflow.nf` [naughty_kalam] DSL2 - revision: 458f1dc14e WARN: java.net.ConnectException: Connection refused [- ] prepData - [- ] searchFASST - executor > local (1) [0d/86d07b] prepData (1) | 0 of 1 [- ] searchFASST - executor > local (1) [0d/86d07b] prepData (1) | 0 of 1 [- ] searchFASST - executor > local (2) [0d/86d07b] prepData (1) | 1 of 1 ✔ [4e/b8a832] searchFASST (1) | 0 of 1 executor > local (2) [0d/86d07b] prepData (1) | 1 of 1 ✔ [4e/b8a832] searchFASST (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused executor > local (2) [0d/86d07b] prepData (1) | 1 of 1 ✔ [4e/b8a832] searchFASST (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused Completed at: 30-Jan-2025 15:40:05 Duration : 2m 30s CPU hours : (a few seconds) Succeeded : 2 nf_cmd.sh0000644000000000000000000000115214746716054011353 0ustar rootrootnextflow run /app/workflows_user/fasst_batch_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/d79005a4e22a49f78f3865ffec82b049/job_parameters.yaml -w /data/nf_data/server/nf_work/d79005a4e22a49f78f3865ffec82b049 -with-report /data/nf_data/server/nf_tasks/d79005a4e22a49f78f3865ffec82b049/job_report.html -with-timeline /data/nf_data/server/nf_tasks/d79005a4e22a49f78f3865ffec82b049/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/d79005a4e22a49f78f3865ffec82b049/job_dag.html -with-weblog http://localhost:4000/nf_weblog/d79005a4e22a49f78f3865ffec82b049 -c /app/launchserver/nextflow.confignf_output/0000755000000000000000000000000014746716305011614 5ustar rootrootnf_output/usi_to_search.tsv0000644000000000000000000000224114746716064015202 0ustar rootrootusi flag mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:76162 usi_entry mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:76143 usi_entry mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75850 usi_entry mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75725 usi_entry mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75559 usi_entry mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75469 usi_entry mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75278 usi_entry mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75167 usi_entry mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:74562 usi_entry mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:74014 usi_entry mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:73608 usi_entry nf_output/output.tsv0000644000000000000000000002463114746716305013720 0ustar rootrootquery_usi flag Delta Mass USI Charge Cosine Matching Peaks Unit Delta Mass Dataset Status Query Filename Query Scan Index UnitPM Index IdxInUnitPM Filtered Input Spectrum Path mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75850 0.0 mzspec:MSV000088196:ccms_peak/ORNL R1 Raw/P1R1B1.mzML:scan:1988 1.0 0.81 14.0 0.0 MSV000088196 NoID temp/queries/0b/0b001e5da2bb45b5aa4fee5af3d069f8/0b001e5da2bb45b5aa4fee5af3d069f8.mgf 1.0 924.0 443985.0 temp/queries/0b/0b001e5da2bb45b5aa4fee5af3d069f8/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75850 0.0 mzspec:MSV000088196:peak/ORNL R2 mzML/P1R2B1.mzML:scan:1911 1.0 0.8 14.0 0.0 MSV000088196 NoID temp/queries/0b/0b001e5da2bb45b5aa4fee5af3d069f8/0b001e5da2bb45b5aa4fee5af3d069f8.mgf 1.0 924.0 443953.0 temp/queries/0b/0b001e5da2bb45b5aa4fee5af3d069f8/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75850 0.0 mzspec:MSV000088196:ccms_peak/ORNL R2 Raw/P1R2B1.mzML:scan:1911 1.0 0.8 14.0 0.0 MSV000088196 NoID temp/queries/0b/0b001e5da2bb45b5aa4fee5af3d069f8/0b001e5da2bb45b5aa4fee5af3d069f8.mgf 1.0 924.0 443814.0 temp/queries/0b/0b001e5da2bb45b5aa4fee5af3d069f8/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75850 0.0 mzspec:MSV000095664:peak/mzML/Bc1047_TTC_05_HCD.mzML:scan:2652 1.0 0.8 14.0 0.0 MSV000095664 NoID temp/queries/0b/0b001e5da2bb45b5aa4fee5af3d069f8/0b001e5da2bb45b5aa4fee5af3d069f8.mgf 1.0 924.0 257269.0 temp/queries/0b/0b001e5da2bb45b5aa4fee5af3d069f8/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75850 0.0 mzspec:MSV000088196:peak/ORNL R1 mzML/P1R1B1.mzML:scan:1988 1.0 0.79 13.0 0.0 MSV000088196 NoID temp/queries/0b/0b001e5da2bb45b5aa4fee5af3d069f8/0b001e5da2bb45b5aa4fee5af3d069f8.mgf 1.0 924.0 443914.0 temp/queries/0b/0b001e5da2bb45b5aa4fee5af3d069f8/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75850 0.0 mzspec:MSV000095664:peak/mzML/T+T1047_2.mzML:scan:2713 1.0 0.79 14.0 0.0 MSV000095664 NoID temp/queries/0b/0b001e5da2bb45b5aa4fee5af3d069f8/0b001e5da2bb45b5aa4fee5af3d069f8.mgf 1.0 924.0 257312.0 temp/queries/0b/0b001e5da2bb45b5aa4fee5af3d069f8/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75850 0.0 mzspec:MSV000095664:peak/mzML/Bc1047_TTC_04_HCD.mzML:scan:2621 1.0 0.75 13.0 0.0 MSV000095664 NoID temp/queries/0b/0b001e5da2bb45b5aa4fee5af3d069f8/0b001e5da2bb45b5aa4fee5af3d069f8.mgf 1.0 924.0 257399.0 temp/queries/0b/0b001e5da2bb45b5aa4fee5af3d069f8/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75559 0.0 mzspec:MSV000088196:peak/ORNL R1 mzML/P1R1B1.mzML:scan:1886 1.0 0.83 12.0 0.0 MSV000088196 NoID temp/queries/9d/9d3bca8bd500406996deb9323bb4c4c1/9d3bca8bd500406996deb9323bb4c4c1.mgf 1.0 910.0 195157.0 temp/queries/9d/9d3bca8bd500406996deb9323bb4c4c1/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75559 0.0 mzspec:MSV000088196:ccms_peak/ORNL R1 Raw/P1R1B1.mzML:scan:1886 1.0 0.82 12.0 0.0 MSV000088196 NoID temp/queries/9d/9d3bca8bd500406996deb9323bb4c4c1/9d3bca8bd500406996deb9323bb4c4c1.mgf 1.0 910.0 195200.0 temp/queries/9d/9d3bca8bd500406996deb9323bb4c4c1/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75559 0.0 mzspec:MSV000088196:peak/ORNL R1 mzML/P1R1B1.mzML:scan:1913 1.0 0.77 12.0 0.0 MSV000088196 NoID temp/queries/9d/9d3bca8bd500406996deb9323bb4c4c1/9d3bca8bd500406996deb9323bb4c4c1.mgf 1.0 910.0 195159.0 temp/queries/9d/9d3bca8bd500406996deb9323bb4c4c1/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75559 0.0 mzspec:MSV000088196:ccms_peak/ORNL R1 Raw/P1R1B1.mzML:scan:1913 1.0 0.77 12.0 0.0 MSV000088196 NoID temp/queries/9d/9d3bca8bd500406996deb9323bb4c4c1/9d3bca8bd500406996deb9323bb4c4c1.mgf 1.0 910.0 195202.0 temp/queries/9d/9d3bca8bd500406996deb9323bb4c4c1/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75559 0.0 mzspec:MSV000095664:peak/mzML/Bc1047_TTC_06_HCD.mzML:scan:2609 1.0 0.71 10.0 0.0 MSV000095664 NoID temp/queries/9d/9d3bca8bd500406996deb9323bb4c4c1/9d3bca8bd500406996deb9323bb4c4c1.mgf 1.0 910.0 99667.0 temp/queries/9d/9d3bca8bd500406996deb9323bb4c4c1/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75469 28.03 mzspec:MSV000088196:peak/ORNL R1 mzML/P1R1B1.mzML:scan:1778 1.0 0.78 13.0 28.0 MSV000088196 NoID temp/queries/b5/b59a894fcea043488086f7a846f51476/b59a894fcea043488086f7a846f51476.mgf 1.0 878.0 409503.0 temp/queries/b5/b59a894fcea043488086f7a846f51476/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75469 28.03 mzspec:MSV000088196:ccms_peak/ORNL R1 Raw/P1R1B1.mzML:scan:1778 1.0 0.78 13.0 28.0 MSV000088196 NoID temp/queries/b5/b59a894fcea043488086f7a846f51476/b59a894fcea043488086f7a846f51476.mgf 1.0 878.0 409571.0 temp/queries/b5/b59a894fcea043488086f7a846f51476/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75469 -0.0 mzspec:MSV000088196:ccms_peak/ORNL R1 Raw/P1R1B1.mzML:scan:2024 1.0 0.77 13.0 0.0 MSV000088196 NoID temp/queries/b5/b59a894fcea043488086f7a846f51476/b59a894fcea043488086f7a846f51476.mgf 1.0 906.0 373586.0 temp/queries/b5/b59a894fcea043488086f7a846f51476/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75469 -0.0 mzspec:MSV000088196:ccms_peak/ORNL R2 Raw/P1R2B1.mzML:scan:1943 1.0 0.76 12.0 0.0 MSV000088196 NoID temp/queries/b5/b59a894fcea043488086f7a846f51476/b59a894fcea043488086f7a846f51476.mgf 1.0 906.0 373191.0 temp/queries/b5/b59a894fcea043488086f7a846f51476/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75469 -0.0 mzspec:MSV000088196:peak/ORNL R2 mzML/P1R2B1.mzML:scan:1943 1.0 0.76 12.0 0.0 MSV000088196 NoID temp/queries/b5/b59a894fcea043488086f7a846f51476/b59a894fcea043488086f7a846f51476.mgf 1.0 906.0 373561.0 temp/queries/b5/b59a894fcea043488086f7a846f51476/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75469 -0.0 mzspec:MSV000088196:peak/ORNL R1 mzML/P1R1B1.mzML:scan:2024 1.0 0.75 12.0 0.0 MSV000088196 NoID temp/queries/b5/b59a894fcea043488086f7a846f51476/b59a894fcea043488086f7a846f51476.mgf 1.0 906.0 373398.0 temp/queries/b5/b59a894fcea043488086f7a846f51476/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75469 0.0 mzspec:MSV000095664:peak/mzML/Bc1047_TTC_06_HCD.mzML:scan:2662 1.0 0.74 12.0 0.0 MSV000095664 NoID temp/queries/b5/b59a894fcea043488086f7a846f51476/b59a894fcea043488086f7a846f51476.mgf 1.0 906.0 137256.0 temp/queries/b5/b59a894fcea043488086f7a846f51476/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75469 0.0 mzspec:MSV000095664:peak/mzML/Bc1047_TTC_03_HCD.mzML:scan:2655 1.0 0.7 11.0 0.0 MSV000095664 NoID temp/queries/b5/b59a894fcea043488086f7a846f51476/b59a894fcea043488086f7a846f51476.mgf 1.0 906.0 137308.0 temp/queries/b5/b59a894fcea043488086f7a846f51476/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75278 0.0 mzspec:MSV000089255:ccms_peak/K562_WT_noTri_rep1_P1-A-8_01_8071.mzML:scan:2652 1.0 0.75 8.0 0.0 MSV000089255 NoID temp/queries/2c/2c7d1220a54640249e64e65829ce70f3/2c7d1220a54640249e64e65829ce70f3.mgf 1.0 896.0 268630.0 temp/queries/2c/2c7d1220a54640249e64e65829ce70f3/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75167 0.0 mzspec:MSV000088196:peak/ORNL R1 mzML/P1R1B1.mzML:scan:1922 1.0 0.82 13.0 0.0 MSV000088196 NoID temp/queries/8e/8e5ffb97f50e4e53b52fee0e87c3a5aa/8e5ffb97f50e4e53b52fee0e87c3a5aa.mgf 1.0 892.0 244123.0 temp/queries/8e/8e5ffb97f50e4e53b52fee0e87c3a5aa/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75167 0.0 mzspec:MSV000088196:ccms_peak/ORNL R1 Raw/P1R1B1.mzML:scan:1922 1.0 0.82 13.0 0.0 MSV000088196 NoID temp/queries/8e/8e5ffb97f50e4e53b52fee0e87c3a5aa/8e5ffb97f50e4e53b52fee0e87c3a5aa.mgf 1.0 892.0 244170.0 temp/queries/8e/8e5ffb97f50e4e53b52fee0e87c3a5aa/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75167 14.02 mzspec:MSV000088196:ccms_peak/ORNL R1 Raw/P1R1B1.mzML:scan:1778 1.0 0.77 12.0 14.0 MSV000088196 NoID temp/queries/8e/8e5ffb97f50e4e53b52fee0e87c3a5aa/8e5ffb97f50e4e53b52fee0e87c3a5aa.mgf 1.0 878.0 409571.0 temp/queries/8e/8e5ffb97f50e4e53b52fee0e87c3a5aa/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75167 14.02 mzspec:MSV000088196:peak/ORNL R1 mzML/P1R1B1.mzML:scan:1778 1.0 0.77 12.0 14.0 MSV000088196 NoID temp/queries/8e/8e5ffb97f50e4e53b52fee0e87c3a5aa/8e5ffb97f50e4e53b52fee0e87c3a5aa.mgf 1.0 878.0 409503.0 temp/queries/8e/8e5ffb97f50e4e53b52fee0e87c3a5aa/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75167 0.0 mzspec:MSV000088196:ccms_peak/ORNL R1 Raw/P1R1B1.mzML:scan:1895 1.0 0.73 12.0 0.0 MSV000088196 NoID temp/queries/8e/8e5ffb97f50e4e53b52fee0e87c3a5aa/8e5ffb97f50e4e53b52fee0e87c3a5aa.mgf 1.0 892.0 244168.0 temp/queries/8e/8e5ffb97f50e4e53b52fee0e87c3a5aa/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75167 0.0 mzspec:MSV000088196:peak/ORNL R1 mzML/P1R1B1.mzML:scan:1895 1.0 0.73 12.0 0.0 MSV000088196 NoID temp/queries/8e/8e5ffb97f50e4e53b52fee0e87c3a5aa/8e5ffb97f50e4e53b52fee0e87c3a5aa.mgf 1.0 892.0 244121.0 temp/queries/8e/8e5ffb97f50e4e53b52fee0e87c3a5aa/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:74562 -28.03 mzspec:MSV000088196:ccms_peak/ORNL R1 Raw/P1R1B1.mzML:scan:2024 1.0 0.71 9.0 -28.0 MSV000088196 NoID temp/queries/fb/fb05168d4a484b9fa4d73b567307f98e/fb05168d4a484b9fa4d73b567307f98e.mgf 1.0 906.0 373586.0 temp/queries/fb/fb05168d4a484b9fa4d73b567307f98e/0.json mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:74562 -28.03 mzspec:MSV000088196:peak/ORNL R1 mzML/P1R1B1.mzML:scan:2024 1.0 0.71 9.0 -28.0 MSV000088196 NoID temp/queries/fb/fb05168d4a484b9fa4d73b567307f98e/fb05168d4a484b9fa4d73b567307f98e.mgf 1.0 906.0 373398.0 temp/queries/fb/fb05168d4a484b9fa4d73b567307f98e/0.json nf_resume_cmd.sh0000644000000000000000000000116214746716054012734 0ustar rootrootnextflow run /app/workflows_user/fasst_batch_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/d79005a4e22a49f78f3865ffec82b049/job_parameters.yaml -w /data/nf_data/server/nf_work/d79005a4e22a49f78f3865ffec82b049 -with-report /data/nf_data/server/nf_tasks/d79005a4e22a49f78f3865ffec82b049/job_report.html -with-timeline /data/nf_data/server/nf_tasks/d79005a4e22a49f78f3865ffec82b049/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/d79005a4e22a49f78f3865ffec82b049/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/d79005a4e22a49f78f3865ffec82b049 -c /app/launchserver/nextflow.configsubmission_parameters.yaml0000644000000000000000000000277614746716054015110 0ustar rootrootanalog: 'Yes' cosine: '0.7' create_time: 2025-01-30 07:37:32 PST-0800 database: metabolomicspanrepo_index_latest description: Kurstakin analogs MASST search_MyMergedSpectra_PanrepoLatest entrymode: form fragment_tolerance: '0.02' precursor_tolerance: '0.02' task: d79005a4e22a49f78f3865ffec82b049 usi: "mzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:76162\r\ \nmzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:76143\r\ \nmzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75850\r\ \nmzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75725\r\ \nmzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75559\r\ \nmzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75469\r\ \nmzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75278\r\ \nmzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:75167\r\ \nmzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:74562\r\ \nmzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:74014\r\ \nmzspec:GNPS2:TASK-037f6df1ae6543468300a1d1a0bc6481-nf_output/clustering/specs_ms.mgf:scan:73608" usi_file: '' workflow_version: SERVER:2025.01.28;WORKFLOW:2014.10.09 workflowname: fasst_batch_workflow usi_file/0000755000000000000000000000000014746716054011371 5ustar rootrootworkflowdisplay.yaml0000644000000000000000000000176014746716054013722 0ustar rootrootname: fasst_batch_workflow displayname: STUFF Views: - name: Summary List displayname: Summary List viewname: summarylist displaytype: datatable_serverbig parameters: filename: nf_output/output.tsv columns: - title: "View" data: - title: "DB USI" data: USI - title: "query_usi" data: query_usi - title: "flag" data: flag - title: "Dataset" data: Dataset - title: "Cosine" data: Cosine - title: "Delta Mass" data: "Delta Mass" columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Match `;}}]'