matchms - Mass spectrometry data analysis library
Process and analyze mass spectrometry data with spectral filtering, similarity calculations, and metadata harmonization
Tags
Updated: 2026-03-22Capabilities
Typical Inputs
Typical Outputs
What this skill does
- load spectra
- save spectra
- normalize intensities
- filter peaks
- calculate similarity
- process metadata
- apply filters
- create pipelines
- plot spectra
- derive structures
- compare spectra
- match compounds
Inputs
- mzML files
- MGF files
- MSP files
- mzXML files
- JSON files
- Pickle files
- spectral libraries
Outputs
- processed spectra files
- similarity scores
- harmonized metadata
- molecular fingerprints
Requirements
- Python environment
- matchms library
- chemistry dependencies