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Merge pull request #660 from ypriverol/dev
Handling DIANN parameters to get extended parameters to modules validated
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.github/workflows/ci.yml

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[
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"test_lfq",
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"test_dia",
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"test_dia_dotd",
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"test_localize",
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"test_tmt",
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"test_dda_id_alphapeptdeep",

.github/workflows/extended_ci.yml

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[
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"test_lfq",
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"test_dia",
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"test_dia_dotd",
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"test_localize",
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"test_tmt",
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"test_dda_id_alphapeptdeep",
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[
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"test_lfq",
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"test_dia",
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"test_dia_dotd",
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"test_localize",
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"test_tmt",
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"test_dda_id_ms2pip",

.gitignore

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#Ignore cursor AI rules
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.cursor/rules/codacy.mdc
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.codacy/
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# Claude Code
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.claude/
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#Ignore vscode AI rules
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.github/instructions/codacy.instructions.md

.nf-core.yml

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modules_config: false
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multiqc_config: false
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nextflow_config: false
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nf_core_version: 3.5.1
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nf_core_version: 3.5.2
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repository_type: pipeline
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template:
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author: Yasset Perez-Riverol

CHANGELOG.md

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## [1.0] nfcore/quantms - [05/02/2022] - Havana
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Initial release of bigbio/quantms, created with the [nf-core](https://nf-co.re/) template.
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### `Added`
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- New pipeline for DDA-LFQ data analysis

CITATIONS.md

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> Pfeuffer J, Sachsenberg T, Dijkstra TMH, Serang O, Reinert K, Kohlbacher O. EPIFANY: A Method for Efficient High-Confidence Protein Inference. J Proteome Res. 2020 Mar 6;19(3):1060-1072. doi: 10.1021/acs.jproteome.9b00566. Epub 2020 Feb 13. PMID: 31975601; PMCID: PMC7583457.
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- [Triqler](https://pubmed.ncbi.nlm.nih.gov/30482846/)
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> The M, Käll L. Integrated Identification and Quantification Error Probabilities for Shotgun Proteomics. Mol Cell Proteomics. 2019 Mar;18(3):561-570. doi: 10.1074/mcp.RA118.001018. Epub 2018 Nov 27. PMID: 30482846; PMCID: PMC6398204.
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- [luciphor](https://pubmed.ncbi.nlm.nih.gov/23918812/)
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> Fermin D, Walmsley SJ, Gingras AC, Choi H, Nesvizhskii AI. LuciPHOr: algorithm for phosphorylation site localization with false localization rate estimation using modified target-decoy approach. Mol Cell Proteomics. 2013 Nov;12(11):3409-19. doi: 10.1074/mcp.M113.028928. Epub 2013 Aug 5. PMID: 23918812; PMCID: PMC3820951.

README.md

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[![nf-test](https://img.shields.io/badge/unit_tests-nf--test-337ab7.svg)](https://www.nf-test.com)
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[![Nextflow](https://img.shields.io/badge/version-%E2%89%A525.04.0-green?style=flat&logo=nextflow&logoColor=white&color=%230DC09D&link=https%3A%2F%2Fnextflow.io)](https://www.nextflow.io/)
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[![nf-core template version](https://img.shields.io/badge/nf--core_template-3.4.1-green?style=flat&logo=nfcore&logoColor=white&color=%2324B064&link=https%3A%2F%2Fnf-co.re)](https://github.com/nf-core/tools/releases/tag/3.4.1)
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[![nf-core template version](https://img.shields.io/badge/nf--core_template-3.5.2-green?style=flat&logo=nfcore&logoColor=white&color=%2324B064&link=https%3A%2F%2Fnf-co.re)](https://github.com/nf-core/tools/releases/tag/3.5.2)
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[![run with docker](https://img.shields.io/badge/run%20with-docker-0db7ed?labelColor=000000&logo=docker)](https://www.docker.com/)
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[![run with singularity](https://img.shields.io/badge/run%20with-singularity-1d355c.svg?labelColor=000000)](https://sylabs.io/docs/)
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[![Launch on Seqera Platform](https://img.shields.io/badge/Launch%20%F0%9F%9A%80-Seqera%20Platform-%234256e7)](https://cloud.seqera.io/launch?pipeline=https://github.com/nf-core/quantms)

conf/modules/dia.config

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/*
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========================================================================================
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DIA-NN module options — all DIA pipeline steps
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========================================================================================
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Passes params.diann_extra_args to each DIA-NN step via ext.args.
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Blocked-flag validation is performed in each module's script block,
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so it applies regardless of whether ext.args is overridden by the user.
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----------------------------------------------------------------------------------------
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*/
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process {
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withName: ".*:DIA:INSILICO_LIBRARY_GENERATION" {
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ext.args = { params.diann_extra_args ?: '' }
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}
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withName: ".*:DIA:PRELIMINARY_ANALYSIS" {
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ext.args = { params.diann_extra_args ?: '' }
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}
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withName: ".*:DIA:ASSEMBLE_EMPIRICAL_LIBRARY" {
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ext.args = { params.diann_extra_args ?: '' }
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}
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withName: ".*:DIA:INDIVIDUAL_ANALYSIS" {
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ext.args = { params.diann_extra_args ?: '' }
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}
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withName: ".*:DIA:FINAL_QUANTIFICATION" {
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ext.args = { params.diann_extra_args ?: '' }
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}
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}

conf/modules/id.config

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/*
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========================================================================================
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ID/PSM processing module options — shared across DDA workflows
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========================================================================================
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*/
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process {
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// FDRCONSENSUSID
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withName: '.*:FDR_CONSENSUSID' {
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ext.args = "-PSM true -protein false"
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}
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// ID_SCORE_SWITCHER for phospho scoring
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withName: '.*:ID:PHOSPHO_SCORING:ID_SCORE_SWITCHER' {
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ext.args = [
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"-new_score_orientation lower_better",
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"-old_score \"q-value\"",
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"-new_score_type \"Posterior Error Probability\"",
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"-debug $params.idscoreswitcher_debug"
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].join(' ').trim()
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}
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// ONSITE phospho scoring
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withName: '.*:ID:PHOSPHO_SCORING:ONSITE' {
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ext.args = "-debug $params.onsite_debug"
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}
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// PERCOLATOR
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withName: '.*:PERCOLATOR' {
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ext.args = [
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"-debug $params.percolator_debug",
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(params.fdr_level != 'psm_level_fdrs') ? "-" + params.fdr_level : ""
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].join(' ').trim()
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}
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// EPIFANY
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withName: '.*:PROTEIN_INFERENCE_EPIFANY' {
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ext.args = "-keep_best_psm_only false -debug $params.protein_inference_debug"
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}
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// PROTEIN_INFERENCE (generic)
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withName: '.*:PROTEIN_INFERENCE' {
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ext.args = "-debug $params.protein_inference_debug"
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}
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// PSM FDR control ID_FILTER
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withName: '.*:ID:PSM_FDR_CONTROL:ID_FILTER' {
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ext.args = "-score:psm \"$params.run_fdr_cutoff\""
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ext.suffix = '.idXML'
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}
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// DDA_ID PSM FDR control ID_FILTER
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withName: '.*:DDA_ID:PSM_FDR_CONTROL:ID_FILTER' {
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ext.args = "-score:psm \"$params.run_fdr_cutoff\""
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ext.suffix = '.idXML'
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}
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// MS2RESCORE
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withName: 'MSRESCORE_FEATURES' {
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ext.args = [
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"--ms2_model ${params.ms2features_model}",
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"--calibration_set_size ${params.ms2features_calibration}",
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params.ms2features_generators.trim() ? "--feature_generators ${params.ms2features_generators}" : ''
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].join(' ').trim()
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}
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// DDA_ID phospho scoring ID_SCORE_SWITCHER
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withName: '.*:DDA_ID:PHOSPHO_SCORING:ID_SCORE_SWITCHER' {
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ext.args = [
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"-new_score_orientation lower_better",
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"-old_score \"q-value\"",
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"-new_score_type \"Posterior Error Probability\"",
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"-debug $params.idscoreswitcher_debug"
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].join(' ').trim()
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}
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}

conf/modules/lfq.config

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/*
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========================================================================================
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LFQ module options — LFQ-specific processes
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========================================================================================
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*/
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process {
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// PROTEOMICSLFQ
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withName: '.*:LFQ:PROTEOMICSLFQ' {
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ext.args = "-debug $params.plfq_debug"
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}
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}

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