chem-db-spectra

What problem does it solve?

Chemists and materials researchers often need experimental IR, Mass, and UV-Vis spectra quickly to benchmark computed or simulated molecular properties, but manually searching and downloading spectra is slow and error-prone.

Core Features & Use Cases

• Experimental spectral lookup: Finds matching compounds in the NIST Chemistry WebBook by chemical formula and downloads available spectra.
• JCAMP-DX acquisition: Retrieves spectra in JCAMP-DX (.jdx) format for IR, Mass spectrometry, and UV-Vis so you can compare against MLIP/DFT predictions.
• Reproducible downloads: Saves the input parameters alongside downloaded outputs for traceability.
• Use Case: For a given molecule formula (e.g., C2H6O), automatically collect all available IR, Mass, and UV-Vis reference spectra to validate computed vibrational features or electronic transitions.

Quick Start

Use the base-agent environment to run python .agents/skills/chem-db-spectra/scripts/query_spectra.py CH4 output_spectra/ --type All to download all available JCAMP-DX spectra for methane into output_spectra/.