matchms - Mass spectrometry data processing and analysis library
Process and analyze mass spectrometry data, calculate spectral similarities, and harmonize metadata.
Tags
Updated: 2026-02-11Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Import spectra from files
- Export processed spectra
- Apply filters to spectra
- Calculate spectral similarities
- Build processing pipelines
- Standardize metadata
- Visualize spectra
Inputs
- mzML files
- MGF files
- MSP files
- JSON spectral data
- Metadata files
- Spectral libraries
Outputs
- Processed spectral files
- Similarity score matrices
- Standardized metadata
- Spectral visualizations
- Analysis reports
Requirements
- Python 3.7+
- matchms library installed
- Optional: RDKit for chemistry features