matchms

Compound identification involves comparing your sample's mass spectrum against a known metabolite library to compute similarity scores and retrieve the top matching compounds.

You can compare mass spectra to compute spectral similarity scores for metabolomics by using functions like cosine and modified cosine to evaluate the match between unknown samples and library references.

Spectral analysis supports various import and export formats for mass spectrometry data, allowing you to load sample files and metabolite libraries to perform compound identification and similarity comparisons.

Yes, you need rdkit installed alongside the core matchms library to handle the underlying chemistry processing required for spectral similarity and compound identification tasks.

The best way to find top matching metabolites is to compare your sample's mass spectrum against a metabolite library file, computing similarity scores to rank and retrieve the closest matching compounds.