chem-db-spectra

You can download experimental molecular spectra from the NIST WebBook by running the query_spectra.py script with a chemical formula and output directory. It queries NIST and saves the spectra locally.

Yes, you can retrieve JCAMP-DX files automatically by executing the script with the --type flag set to IR, Mass, UVVis, or All. It downloads available reference spectra in .jdx format.

To get reference spectra for benchmarking, provide a chemical formula to the query script. It fetches experimental IR, Mass, and UV-Vis data from NIST, saving reproducible inputs and outputs for validation.

Yes, you need a base-agent environment to execute the Python script. The tool relies on the requests and beautifulsoup4 libraries to query the NIST Chemistry WebBook and download spectra files.

You can filter experimental spectra by type using the --type argument. Available options include IR, Mass, UVVis, and All, allowing targeted retrieval of specific reference data from the NIST Chemistry WebBook.

Yes, downloaded NIST spectra inputs are saved for traceability. The tool saves the input parameters alongside the downloaded JCAMP-DX outputs to ensure reproducible benchmarking workflows.