Major refactoring in the Isobaric workflow enabling to work similar to proteomicsLFQ#692
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Major refactoring in the Isobaric workflow enabling to work similar to proteomicsLFQ#692
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Co-authored-by: Julianus Pfeuffer <8102638+jpfeuffer@users.noreply.github.com>
Co-authored-by: Julianus Pfeuffer <8102638+jpfeuffer@users.noreply.github.com>
… into isobaric_workflow
add IsobaricWorkflow to TMT workflow
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📝 WalkthroughWalkthroughA new ISOBARIC_WORKFLOW process is introduced to handle isobaric-labeled mass spectrometry analysis, replacing the prior feature-mapping and inference pipeline. The TMT workflow is refactored to integrate this module with a MSSTATS_CONVERTER component, and supporting configuration and metadata files are added. Changes
Sequence Diagram(s)sequenceDiagram
participant ch_file_prep as File Preparation
participant ch_id as ID Module
participant ch_join as Data Join
participant isobaric as ISOBARIC_WORKFLOW
participant converter as MSSTATS_CONVERTER
participant msstats as MSstats
ch_file_prep->>ch_join: mzmls (prepared spectra)
ch_id->>ch_join: id_results (identifications)
ch_join->>isobaric: joined mzmls & id_files
ch_join->>isobaric: expdesign (experimental design)
isobaric->>isobaric: sort by normalized base name
isobaric->>isobaric: run IsobaricWorkflow command
isobaric->>converter: out_consensusXML (quantification)
converter->>converter: convert consensus XML
converter->>msstats: out_msstats (formatted input)
msstats->>msstats: statistical analysis (optional)
Estimated code review effort🎯 3 (Moderate) | ⏱️ ~25 minutes Poem
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✏️ Tip: You can configure your own custom pre-merge checks in the settings. ✨ Finishing Touches🧪 Generate unit tests (beta)
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Review Summary by QodoRefactor TMT workflow to use unified IsobaricWorkflow module
WalkthroughsDescription• Refactored TMT workflow to use IsobaricWorkflow instead of separate modules • Replaced FEATURE_MAPPER, FILE_MERGE, PROTEIN_INFERENCE, PROTEIN_QUANT with unified IsobaricWorkflow • Added MSSTATS_CONVERTER module for consensus XML to mzTab conversion • Simplified workflow pipeline architecture for isobaric quantification Diagramflowchart LR
ID["ID Subworkflow"]
ISO["ISOBARIC_WORKFLOW"]
CONV["MSSTATS_CONVERTER"]
MSSTATS["MSSTATS_TMT"]
ID -- "id_results" --> ISO
ISO -- "consensusXML" --> CONV
CONV -- "msstats_csv" --> MSSTATS
ISO -- "mzTab" --> RESULT["Final Results"]
File Changes1. conf/modules/modules.config
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Contributor
Code Review by Qodo
1. Wrong isobaric type default
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Up to standards ✅🟢 Issues
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…rection - Use labelling_type from SDRF meta (auto-detected) instead of hardcoded params.type='itraq4plex' default - Pass isotope correction matrix when params.isotope_correction is enabled, matching the IsobaricAnalyzer module behavior - Pass extraction parameters (min_precursor_purity, precursor_isotope_deviation, min_reporter_intensity) that were missing from the IsobaricWorkflow invocation - Remove unused 'type' parameter from nextflow.config Co-Authored-By: Claude Opus 4.6 (1M context) <noreply@anthropic.com>
fix: IsobaricWorkflow - auto-detect labelling type, pass isotope correction and extraction params
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Actionable comments posted: 3
🤖 Prompt for all review comments with AI agents
Verify each finding against the current code and only fix it if needed.
Inline comments:
In `@modules/local/openms/isobaric_workflow/main.nf`:
- Around line 52-53: The command only forwards -picked_fdr and
-picked_decoy_string but omits the decoy-position option, so non-default
suffix/prefix decoy setups are ignored; update the invocation that sets
-picked_fdr ${params.picked_fdr} and -picked_decoy_string ${params.decoy_string}
to also pass the decoy position parameter (e.g., add the corresponding flag with
${params.decoy_string_position}) so the pipeline honors
params.decoy_string_position when running the picked-FDR step.
- Around line 23-39: The code rebuilds pairings by independently sorting mzmls
and id_files into mzml_sorted and id_sorted using extractBaseName, which can
silently mispair files if normalization misses a name; after computing
mzml_sorted and id_sorted, add a fast-fail check: ensure sizes match and then
iterate index-wise comparing extractBaseName(mzml_sorted[i].name) to
extractBaseName(id_sorted[i].name), and if any mismatch occurs throw an
exception (or call error/exit) with a clear message listing the offending
pair(s) and their original names so the pipeline fails immediately rather than
proceeding with wrong ID/mzML pairing.
In `@nextflow.config`:
- Around line 181-182: The repo adds a separate params.key "type" (value
'itraq4plex') which is unused by existing runs that set params.labelling_type,
because the workflow reads params.type; fix by either removing the duplicated
"type" setting from the config or making it derive from the existing
labelling_type (e.g., set type = params.labelling_type ?: 'itraq4plex'), or
change the workflow to read params.labelling_type instead of params.type; update
references to use the single canonical symbol (labelling_type) so existing CLI
flags continue to work.
🪄 Autofix (Beta)
Fix all unresolved CodeRabbit comments on this PR:
- Push a commit to this branch (recommended)
- Create a new PR with the fixes
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📒 Files selected for processing (5)
conf/modules/modules.configmodules/local/openms/isobaric_workflow/main.nfmodules/local/openms/isobaric_workflow/meta.ymlnextflow.configworkflows/tmt.nf
Comment on lines
+23
to
+39
| def extractBaseName = { filename -> | ||
| def name = filename.toString() | ||
| name = name.replaceAll(/\.mzML$/, '') | ||
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| if (name.endsWith('.idXML')) { | ||
| name = name.replaceAll(/\.idXML$/, '') | ||
| name = name.replaceAll(/_(comet|msgf|sage|consensus)(_perc)?(_filter)?(_fdr)?$/, '') | ||
| } | ||
| return name | ||
| } | ||
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| def mzml_sorted = mzmls.collect().sort{ a, b -> | ||
| extractBaseName(a.name) <=> extractBaseName(b.name) | ||
| } | ||
| def id_sorted = id_files.collect().sort{ a, b -> | ||
| extractBaseName(a.name) <=> extractBaseName(b.name) | ||
| } |
Contributor
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Fail fast if the mzML/idXML pairing drifts.
Upstream these files are already matched by sample, but this process rebuilds that pairing by sorting both lists independently and then passing them positionally to -in / -in_id. If a filename falls outside the current normalization regex, the command still runs but can quantitate against the wrong ID file.
🛠️ Suggested guard
def mzml_sorted = mzmls.collect().sort{ a, b ->
extractBaseName(a.name) <=> extractBaseName(b.name)
}
def id_sorted = id_files.collect().sort{ a, b ->
extractBaseName(a.name) <=> extractBaseName(b.name)
}
+ def mzml_names = mzml_sorted.collect { extractBaseName(it.name) }
+ def id_names = id_sorted.collect { extractBaseName(it.name) }
+ if (mzml_names != id_names) {
+ throw new IllegalArgumentException("Mismatched IsobaricWorkflow inputs: mzML=${mzml_names} idXML=${id_names}")
+ }🤖 Prompt for AI Agents
Verify each finding against the current code and only fix it if needed.
In `@modules/local/openms/isobaric_workflow/main.nf` around lines 23 - 39, The
code rebuilds pairings by independently sorting mzmls and id_files into
mzml_sorted and id_sorted using extractBaseName, which can silently mispair
files if normalization misses a name; after computing mzml_sorted and id_sorted,
add a fast-fail check: ensure sizes match and then iterate index-wise comparing
extractBaseName(mzml_sorted[i].name) to extractBaseName(id_sorted[i].name), and
if any mismatch occurs throw an exception (or call error/exit) with a clear
message listing the offending pair(s) and their original names so the pipeline
fails immediately rather than proceeding with wrong ID/mzML pairing.
Comment on lines
+52
to
+53
| -picked_fdr ${params.picked_fdr} \\ | ||
| -picked_decoy_string ${params.decoy_string} \\ |
Contributor
There was a problem hiding this comment.
Propagate the decoy-position setting in this new path.
The pipeline already exposes params.decoy_string_position, but this command only forwards the decoy string. Any non-default suffix-decoy setup is ignored here, so the isobaric workflow no longer honors the full picked-FDR decoy configuration.
🤖 Prompt for AI Agents
Verify each finding against the current code and only fix it if needed.
In `@modules/local/openms/isobaric_workflow/main.nf` around lines 52 - 53, The
command only forwards -picked_fdr and -picked_decoy_string but omits the
decoy-position option, so non-default suffix/prefix decoy setups are ignored;
update the invocation that sets -picked_fdr ${params.picked_fdr} and
-picked_decoy_string ${params.decoy_string} to also pass the decoy position
parameter (e.g., add the corresponding flag with
${params.decoy_string_position}) so the pipeline honors
params.decoy_string_position when running the picked-FDR step.
This PR is against the
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Collaborator
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Why do you merge against master? |
- Remove old conf/modules/modules.config (replaced by split configs in dev) - Add ISOBARIC_WORKFLOW to publish rule in conf/modules/shared.config - Merge all dev changes into dev_IsobaricWorkflow Co-Authored-By: Claude Opus 4.6 (1M context) <noreply@anthropic.com>
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PR checklist
nf-core pipelines lint).nextflow run . -profile test,docker --outdir <OUTDIR>).nextflow run . -profile debug,test,docker --outdir <OUTDIR>).docs/usage.mdis updated.docs/output.mdis updated.CHANGELOG.mdis updated.README.mdis updated (including new tool citations and authors/contributors).Summary by CodeRabbit