Gas-Phase Infrared Spectra and Chemical Structures of 5,228 Compounds

5,228 infrared spectra and corresponding chemical structures for gas-phase compounds, compiled from the EPA Vapor-Phase IR Library and NIST laboratories. Spectra are provided in JCAMP-DX format and structures in MOL-file format, with data organized by CAS registry number. The collection is designed for compound identification via relative absorption coefficients, not quantification.

Use Cases

• Identify unknown compounds by matching infrared spectra patterns from the 5,228 JCAMP-DX files.
• Analyze the relationship between chemical structures in MOL-file format and their corresponding infrared absorption features.
• Develop spectral matching algorithms using the EPA Vapor-Phase IR Library and NIST spectra as a reference database.
• Cross-reference spectral data using the CAS registry number file naming convention for compound lookup.

Strengths

• Contains 5,228 distinct infrared spectra, providing a substantial reference library.
• Includes chemical structures in MOL-file format for most compounds, linking spectral and structural data.
• Data originates from authoritative sources: the EPA Vapor-Phase IR Library and NIST laboratories.
• Files are systematically named using CAS registry numbers, facilitating compound identification.

Limitations

• Spectra are relative absorption coefficients only; molar absorption coefficients are not reported, preventing quantitative analysis.
• Concentrations in the IR cell are unknown, as all measurements were made via GC/IR in the gas phase.
• The dataset's primary format is HTML, which may require parsing to extract the underlying JCAMP and MOL files for analysis.

Provenance

Source

National Institute of Standards and Technology (NIST).

Collection Method

Spectra measured via gas chromatography/infrared spectroscopy (GC/IR) from the EPA Vapor-Phase IR Library and NIST labs.

Freshness

Last updated in July 2022.