Match mass spectra and identify metabolites
matchmsskillsetup L2★27,559
K-Dense-AI/scientific-agent-skills ↗What it does
Execute matchms operations
Best for
Identifying unknown compounds from mass spectra using spectral similarity.
Inputs
- · Mass spectra (mzML/MGF format)
- · Python script or notebook
Outputs
- · Peak calls (narrowPeak/broadPeak format)
- · Plots/visualizations (PNG/PDF/SVG)
Requires
- · Python 3.10+
- · matchms library
Preconditions
- · Python 3.10+ installed
- · Dependencies installed (pip/uv)
Failure modes
- · Package version conflicts
- · Memory limits on large data
- · Incompatible data formats
Trust signals
- · Maintained in K-Dense-AI/scientific-agent-skills
- · Open-source with documented license