matchms-spectral-matching
Mass spectrometry spectral matching and metabolite identification with matchms. Use for importing spectra (mzML, MGF, MSP, JSON), filtering/normalizing peaks, computing spectral similarity (cosine, modified cosine, fingerprint), building reproducible processing pipelines, and identifying unknown metabolites from spectral libraries. For full LC-MS/MS proteomics pipelines, use pyopenms instead.
Installation and usage
Mass spectrometry spectral matching and metabolite identification with matchms. Use for importing spectra (mzML, MGF, MSP, JSON), filtering/normalizing peaks, computing spectral similarity (cosine, modified cosine, fingerprint), building reproducible processing pipelines, and identifying unknown metabolites from spectral libraries. For full LC-MS/MS proteomics pipelines, use pyopenms instead.
Depois de instalar, você pode usar esta skill executando o seguinte comando no terminal:
skills use matchms-spectral-matching