MS data processing with PyOpenMS for LC-MS/MS proteomics and metabolomics — mzML/mzXML I/O, signal processing (smoothing, peak picking, centroiding), feature detection/linking, peptide/protein ID with FDR, untargeted metabolomics. Use matchms for simple spectral matching.
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PyOpenMS — Mass Spectrometry Analysis
Overview
PyOpenMS provides Python bindings to the OpenMS C++ library for computational mass spectrometry. It supports proteomics and metabolomics data processing including file I/O for 10+ MS formats, signal processing, feature detection, peptide/protein identification, and quantitative analysis across samples.
When to Use
Processing raw LC-MS/MS data (mzML, mzXML) for proteomics or metabolomics
Detecting chromatographic features and linking
[Description truncada. Veja o README completo no GitHub.]