Matchms provides a collection of instructions and examples to process mass spectrometry spectra: loading from common formats (mzML, MGF, MSP), normalizing and filtering peaks, harmonizing metadata, computing spectral similarity (cosine, modified cosine), and composing processing pipelines for reproducible analysis. It's aimed at metabolomics and MS data pipelines.
Use this skill when an agent needs to ingest raw spectral data, run standardized filters and QC, compute similarity scores against libraries, or build batch processing pipelines for analysis and annotation. Ideal for automating routine spectral preprocessing and library matching tasks.
references/ directory with detailed docs (filtering, similarity, importing/exporting, workflows). (has_references: true)Agents able to run Python environments and shell installation steps (pip) — best for agents with Python execution capability and access to scientific packages.
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