Switch spectral format from MGF to mzML
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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
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