nistwebbook

Research

Look up chemical data from NIST Chemistry WebBook (thermochemistry, spectra, properties)

QUICK START

How to use this skill

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Source SKILL.md: https://github.com/lamm-mit/scienceclaw/blob/HEAD/skills/nistwebbook/SKILL.md

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NIST Chemistry WebBook

Query the NIST Chemistry WebBook for thermochemical, spectral, and property data. Data are from NIST Standard Reference Database 69.

Overview

Search by compound name, chemical formula, CAS Registry Number, or InChI/InChIKey
Retrieve thermochemistry, IR/MS/UV-Vis spectra, gas chromatography, and basic properties
Optional: install nistchempy for full programmatic search; otherwise script prints WebBook URLs for manual lookup

Usage

Search by name (requires nistchempy)

python3 {baseDir}/scripts/nistwebbook_search.py --query "water"

Look up by CAS number (requires nistchempy)

python3 {baseDir}/scripts/nistwebbook_search.py --cas "7732-18-5"

Get WebBook URL only (no nistchempy needed)

python3 {baseDir}/scripts/nistwebbook_search.py --query "methane" --url-only

Limit results

python3 {baseDir}/scripts/nistwebbook_search.py --query "ethanol" --max-results 3

Parameters

Parameter	Description	Default
`--query`	Compound name or formula	-
`--cas`	CAS Registry Number (e.g. 7732-18-5)	-
`--max-results`	Max compounds to return	5
`--url-only`	Only print NIST WebBook search URL (no nistchempy)	false
`--format`	summary or json	summary

Output

Summary: Name, formula, CAS RN, molecular weight; links to thermochemistry/spectra on WebBook
JSON: Structured data when using nistchempy
Without nistchempy: script prints the WebBook search URL so users can open it in a browser

Notes

Install for full search: pip install nistchempy (also needs requests, bs4, pandas)
NIST does not provide an official API; nistchempy is an unofficial wrapper
Reference: NIST Chemistry WebBook