NistChemData

Warning

The generated data files were removed from this repository.

Earlier versions of NistChemData included local files generated from the NIST Chemistry WebBook / SRD 69. These files were removed to avoid redistributing NIST Standard Reference Data and to keep this repository limited to original scripts, documentation, and local reconstruction workflows.

If you previously used the bundled data files, please regenerate them locally with the scripts in scripts/. Generated local files are not covered by the repository MIT license; see DATA_NOTICE.md for details.

NistChemData is a historical companion repository for scripts and documentation for local reconstruction of selected working files from the NIST Chemistry WebBook / SRD 69. NistChemData uses NistChemPy as its access and parsing layer.

The cleaned public repository does not redistribute extracted WebBook-derived data files. Earlier versions of the project documented local working artifacts such as compound tables, 3D structure files, raw spectra archives, processed mass spectra, IR metadata, and gas-chromatography retention-index tables. These files are not included in the cleaned repository and are not covered by the repository MIT license.

The repository now contains:

• scripts for local reconstruction of selected working files;
• documentation of expected local artifact formats;
• data-scope notes for generated local files;
• placeholders for generated data directories.

Generated files are local user artifacts. Users are responsible for complying with the applicable NIST Chemistry WebBook / SRD 69 terms, source-collection terms, institutional policies, and legal requirements. This repository does not grant permission to redistribute generated data files.

Repository status

This repository should be treated as a scripts and local-reconstruction repository, not as an official, complete, current, or independently licensed redistribution of NIST Chemistry WebBook data.

The MIT license applies only to original code, scripts, and documentation in this repository. It does not apply to files generated by the scripts from NIST Chemistry WebBook / SRD 69 or from third-party/source-literature-origin collections exposed through WebBook records. See DATA_NOTICE.md for details.

Local artifacts

The scripts can reconstruct local working files under ignored directories such as local-data/. These files are intentionally not committed to the repository.

Current local output layout is similar to the historically documented one with additional separation of raw and processed artifacts:

Local artifact	Generated by	Repository status
local-data/raw/spectra/nist_IR.zip	download_spectra.py IR	Generated locally, not committed
local-data/raw/spectra/nist_TZ.zip	download_spectra.py TZ	Generated locally, not committed
local-data/raw/spectra/nist_MS.zip	download_spectra.py MS	Generated locally, not committed
local-data/raw/spectra/nist_UV.zip	download_spectra.py UV	Generated locally, not committed
local-data/processed/nist_ms.jsonl	process_ms_spectra.py	Generated locally, not committed
local-data/processed/nist_ir_info.csv	process_ir_spectra.py	Generated locally, not committed
local-data/raw/nist_mol3D_raw.zip	download_mol3D.py	Generated locally, not committed
local-data/processed/nist_mol3D.sdf	process_mol3D.py	Generated locally, not committed
local-data/raw/nist_gc_parts.zip	download_gas_chromatography.py	Generated locally, not committed
local-data/processed/nist_gc.csv	process_gas_chromatography.py	Generated locally, not committed

Scripts

The scripts used to reconstruct and process local working files are located in scripts/. They are provided for local reproducibility and source tracking.

The scripts should be run only after reviewing the data notice. Download and processing commands require --accept-data-terms or the NISTCHEMDATA_ACCEPT_DATA_TERMS=1 environment variable before generating local WebBook-derived files.

Required local WebBook index

NistChemData no longer depends on a packaged WebBook index from older NistChemPy releases. Before running scripts, build or import a user-local NistChemPy index:

nistchempy index path
nistchempy index build --path ./webbook-index --accept-data-terms
nistchempy index status --path ./webbook-index

A complete page-enriched index can take several days with a polite request delay. The generated index is a local user artifact and should not be committed or redistributed.

Scripts read the default NistChemPy index path unless --index-path is passed or NISTCHEMPY_INDEX_PATH is set. For example:

python scripts/download_spectra.py MS \
  --index-path ./webbook-index \
  --limit 5 \
  --accept-data-terms

Citation and source acknowledgement

When using locally generated files, cite the relevant NIST Chemistry WebBook / SRD 69 source and the underlying WebBook data collection or reference where applicable. This repository does not replace the official WebBook citation requirements or source-specific provenance.