Gas-Phase Databases for Quantitative Infrared Spectroscopy

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Abstract:

The National Institute of Standards and Technology (NIST) and the Pacific Northwest National Laboratory (PNNL) are each creating quantitative databases containing the vapor-phase infrared spectra of pure chemicals. The digital databases have been created with both laboratory and remote-sensing applications in mind. A spectral resolution of ≊0.1 cm-1 was selected to avoid degrading sharp spec- tral features, while also realizing that atmospheric broadening typ- ically limits line widths to 0.1 cm-1. Calculated positional (wave- number, cm-1) uncertainty is ≤0.005 cm-1, while the 1σ statistical uncertainty in absorbance values is <2% for most compounds. The latter was achieved by measuring multiple (typically ≥9) path length–concentration burdens and fitting a weighted Beer's law plot to each wavenumber channel. The two databases include different classes of compounds and were compared using 12 samples. Though these 12 samples span a range of polarities, absorption strengths, and vapor pressures, the data agree to within experimental uncertainties with only one exception.

Keywords: DATABASE; FOURIER TRANSFORM INFRARED SPECTROSCOPY; FT-IR; GAS-PHASE; INFRARED; QUANTITATIVE

Document Type: Research Article

DOI: http://dx.doi.org/10.1366/0003702042641281

Affiliations: 1: Pacific Northwest National Laboratory, P. O. Box 999, Richland, Washington 99352 2: National Institute of Standards and Technology, Analytical Chemistry Division, 100 Bureau Drive, Stop 8393, Gaithersburg, Maryland 20899-8393

Publication date: December 1, 2004

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