chem-nmr-analysis

What problem does it solve?

This Skill helps quantify known components in an 1H NMR mixture by decomposing the mixture spectrum against reference spectra and summarizing both proportions and fit quality.

Core Features & Use Cases

• Wasserstein deconvolution for mixture quantification: Estimate component proportions using optimal-transport (Wasserstein distance) matching to reference spectra.
• Reaction product prediction support: Predict likely reaction products from reactant/reagent SMILES via ReactionT5, enabling creation of additional references for deconvolution.
• Time-series kinetics analysis: Perform supervised deconvolution across multiple crude spectra time points and produce a kinetics table plus plots.
• Spectral plotting utilities: Generate overlays for visual inspection of mixture vs references before/after deconvolution.

Quick Start

Use the chem-nmr-analysis skill to deconvolve your mixture spectrum file against reference component spectra and output proportions and Wasserstein distance as JSON.