matchms - Mass Spectrometry Data Processing Library
Process mass spectrometry spectra with file format conversion, metadata standardization, peak filtering, and spectral similarity calculations.
Tags
Updated: 2026-03-22Capabilities
Typical Inputs
Typical Outputs
What this skill does
- load spectra
- export spectra
- normalize intensities
- filter peaks
- calculate similarity
- build pipeline
- harmonize metadata
- derive fingerprints
Inputs
- mzML files
- mzXML files
- MGF files
- MSP files
- JSON files
- Pickle files
Outputs
- processed spectra files
- similarity scores
- matched compounds
Requirements
- Python environment
- uv pip