matchms - Mass Spectrometry Data Processing
Process mass spectrometry spectra, calculate similarities, and harmonize metadata
Tags
Updated: 2026-03-22Capabilities
Typical Inputs
Typical Outputs
What this skill does
- load spectra
- save spectra
- filter peaks
- normalize intensities
- calculate similarity
- compare spectra
- standardize metadata
- derive structures
- build pipelines
- plot spectra
Inputs
- mzML files
- MGF files
- MSP files
- JSON files
- mzXML files
- spectra data
- metadata
Outputs
- processed spectra
- similarity scores
- metadata files
- chemical structures
- spectrum plots
Requirements
- Python 3
- matchms library
- rdkit for chemistry
