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Proceedings Paper

On cross-correlation of DFT calculated and measured IR absorption spectra
Author(s): S. Wallace; S. G. Lambrakos; L. Massa
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Paper Abstract

Comparisons of IR absorption spectra calculated using density functional theory (DFT) and measured IR transmission spectra for three nitrosamines are presented. These nitrosamines are major environmental contaminants. In general, identification of target molecules by cross correlation of spectra can be accomplished using signal templates having patterns associated with known materials. DFT calculated IR spectra can provide reasonable templates for filtering of IR spectral measurements associated with different types of detector schemes and complex spectral-signature backgrounds. The comparisons of spectra presented here demonstrate that DFT calculated IR spectra can be cross correlated with measured spectra to determine the presence of target molecules.

Paper Details

Date Published: 22 April 2020
PDF: 6 pages
Proc. SPIE 11423, Signal Processing, Sensor/Information Fusion, and Target Recognition XXIX, 1142317 (22 April 2020); doi: 10.1117/12.2554394
Show Author Affiliations
S. Wallace, Lehman College (United States)
S. G. Lambrakos, U.S. Naval Research Lab. (United States)
L. Massa, Hunter College (United States)


Published in SPIE Proceedings Vol. 11423:
Signal Processing, Sensor/Information Fusion, and Target Recognition XXIX
Ivan Kadar; Erik P. Blasch; Lynne L. Grewe, Editor(s)

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