bigbio / bigbio/relink

Switch spectral format from MGF to mzML

Open
#5 0 comments 0 reactions 0 assignees View on GitHub
enhancement
Dominant language
Nextflow
Stars
0
Forks
2
PR merge metrics
No merged PRs in 30d

Description

## Summary
Update ThermoRawFileParser to output mzML (`-f=2`), adapt xiSEARCH module to accept mzML input, adapt mass recalibration script (`recalibrate_mgf.py` -> `recalibrate_spectra.py`) to read/write mzML via pyopenms, remove FORMAT_CORRECTION step (MGF-specific). Both xiSEARCH and Scout support mzML natively.

## Motivation
Standardize on mzML as the intermediate spectral format. This enables both xiSEARCH and Scout to share the same conversion step.

## Tasks
- [ ] Change ThermoRawFileParser `-f=0` (MGF) to `-f=2` (mzML) in modules.config
- [ ] Update xiSEARCH module to accept mzML
- [ ] Adapt recalibrate_mgf.py for mzML I/O (rename to recalibrate_spectra.py)
- [ ] Remove FORMAT_CORRECTION step from workflow
- [ ] Update all channel variable names (ch_mgf -> ch_mzml)

Contributor guide

Open the contributing guide

Research direction

Start with modules.config and the xiSEARCH module, then inspect recalibrate_mgf.py and the workflow steps that use FORMAT_CORRECTION. Trace the current MGF channels and conversion path before changing them. Done means ThermoRawFileParser emits mzML, xiSEARCH and recalibration use mzML, FORMAT_CORRECTION is removed, and channel names are updated consistently.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
bioinformatics
Issue type
Refactor
Difficulty
4/5
Estimated time
3-5 days
Activity status
Quiet
Clarity
Mostly clear
Newbie friendliness
42/100

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.