chem-db-spectra

Goal

To query experimental molecular spectra—such as Infrared (IR), Mass Spectrometry, and UV-Vis—from standard experimental databases like the NIST Chemistry WebBook for baseline comparison against properties computed via MLIPs or DFT.

Instructions

Step 1. Query Spectra Data

Use the query_spectra.py script to fetch available spectrographic data for a given chemical formula. The script automatically searches the NIST Chemistry WebBook, resolves the compound, and downloads all available JCAMP-DX (.jdx) formatted spectra into the specified directory.

# Env: base-agent
python .agents/skills/chem-db-spectra/scripts/query_spectra.py <formula> <output_dir> [--type {IR,Mass,UVVis,All}]