NIST/EPA Gas-Phase Infrared Database JCAMP Format - SRD 35

Description

This data collection contains 5,228 infrared spectra of different compounds along with chemical structures for most of them. Spectra are provided on a CD-ROM in the JCAMP-DX (Joint Committee for Atomic and Molecular Physical Data 'Data Exchange') format. Chemical structures are provided in the MOL-file format. The IR data originated from two sources, from the so-called 'EPA Vapor-Phase IR Library' and from NIST laboratories. The data have been sub-divided in two ways: 1) as concatenated JCAMP and SDF files (concatenated MOL-files) and 2) in individual files where each spectrum and structure is provided in a separate JCAMP and MOL file, using file names containing the CAS registry number of the compound. Important Note: All spectra were measured in the gas phase by GC/IR (gas chromatography/infrared spectroscopy), hence concentrations in the IR cell are not known or estimable. Molar absorption coefficients are not reported. This data provides only relative absorption coefficients as a function of wavelength which can be used for identification, not quantification.

Resources

Name Format Description Link
21 DOI Access to NIST/EPA Gas-Phase Infrared Database JCAMP Format - SRD 35 https://dx.doi.org/10.18434/T45K5N

Tags

  • structures
  • absorption-spectra
  • infra-red
  • mass-spectra
  • molecular-vibrations
  • gases
  • chemical-structures
  • gas-phases
  • physics
  • molecular-spectroscopy
  • spectra
  • structural-data
  • infrared-spectra
  • vapor-phase-infrared
  • mass-spectrometry
  • spectroscopy
  • joint-committee-for-atomic-and-molecular-physical-data

Topics

Categories