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The ACD/NIST IR database
contains gas-phase Fourier Transform Infrared (FT-IR) absorption
spectra for 5228 compounds and represents a combined compilation
of the National Institute of Standards and Technology and the
Environmental Protection Agency. Compounds are identified by
chemical structure, molecular formula, CAS registry number,
spectrum parameters, and chemical name.
The database consists of two parts that were merged together into the EPA&NIST.NDB file:
- EPA library containing 3108 gas phase infrared spectra. Each spectrum contains 880 data points ranging from 450 to 3966 cm-1 (with a data resolution of 4 cm-1); and
- NIST library containing 2120 gas phase infrared spectra. Each spectrum contains 825 data points ranging from 550 to 3846 cm-1 (with a data resolution of 4 cm-1).
Overall, the database contains 5228 gas phase infrared spectra of organic compounds (all spectra with assigned structures). |
