Match mass spectra against reference libraries to identify compounds.
npx skills add https://github.com/Hung-3008/agusta --skill matchms-hung-3008
Please help me install this Agent Skill. Skill: matchms Source: https://github.com/Hung-3008/agusta/tree/main/.agents/skills/matchms Command: npx skills add https://github.com/Hung-3008/agusta --skill matchms-hung-3008
Mass spectrometry data analysis is complex and time-consuming; this Skill provides a self-contained framework to load, harmonize, filter, and compare spectra to identify compounds via library matching.
Process a sample library and a set of queries with the default pipeline to obtain cosine-based matches.
High-intent search queries and answers about installing and using this skill.
To match mass spectra for metabolite identification, you can load LC-MS/MS data, compute spectral similarity scores like CosineGreedy or ModifiedCosine, and compare query spectra against a curated reference library.
You can import and standardize mass spectrometry data from MGF, MSP, mzML, and JSON formats, harmonizing spectra metadata to build reproducible metabolomics pipelines and library search workflows.
Spectral similarity scoring methods for LC-MS/MS library searching include CosineGreedy, ModifiedCosine, and NeutralLossesCosine, allowing you to match query spectra against reference libraries and identify unknown compounds.
Yes, processing mass spectrometry data and performing spectral matching requires a Python environment with matchms installed, along with optional chemistry tools for molecular fingerprinting and InChI or SMILES derivations.
You can build reproducible workflows for unknown metabolite identification by loading query spectra, filtering and harmonizing metadata, and applying library matching with spectral similarity scoring to identify compounds.
The best way to filter and harmonize spectra metadata before computing spectral similarity is to import data from supported formats like MGF or mzML, standardize the metadata fields, and apply filtering to ensure consistent library matching results.
dailycafiMatch MS/MS spectra against reference libraries to identify compounds.
RamanEbrahimiCompare mass spectra and identify compounds from spectral libraries.
mkurmanCompare mass spectra to reference libraries using multiple similarity metrics.
sanand0Process and analyze mass spectrometry data with spectral matching and similarity scoring.
