On cross-correlation of DFT calculated and measured IR absorption spectra

S. Wallace; S. G. Lambrakos; L. Massa

doi:10.1117/12.2554394

22 April 2020 On cross-correlation of DFT calculated and measured IR absorption spectra

S. Wallace, S. G. Lambrakos, L. Massa

Author Affiliations +

Proceedings Volume 11423, Signal Processing, Sensor/Information Fusion, and Target Recognition XXIX; 1142317 (2020) https://doi.org/10.1117/12.2554394
Event: SPIE Defense + Commercial Sensing, 2020, Online Only

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.

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S. Wallace, S. G. Lambrakos, and L. Massa "On cross-correlation of DFT calculated and measured IR absorption spectra", Proc. SPIE 11423, Signal Processing, Sensor/Information Fusion, and Target Recognition XXIX, 1142317 (22 April 2020); https://doi.org/10.1117/12.2554394

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