Comparison of DFT calculated and measured IR absorption spectra

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

doi:10.1117/12.2585110

12 April 2021 Comparison of DFT calculated and measured IR absorption spectra

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

Proceedings Volume 11756, Signal Processing, Sensor/Information Fusion, and Target Recognition XXX; 117561G (2021) https://doi.org/10.1117/12.2585110
Event: SPIE Defense + Commercial Sensing, 2021, Online Only

Conference Poster

Abstract

Identification of target molecules, based on spectrum-feature extraction by comparison of spectra, can be accomplished using signal templates having patterns associated with known materials. This study examines the concept of using IR spectra calculated using density functional theory (DFT) as signal templates. In principle, DFT calculated IR spectra should provide reasonable templates for comparison with IR spectral measurements associated with different types of detector schemes and complex spectral-signature backgrounds. In practice, however, there exists artifacts due to computational errors and model assumptions in the case of DFT calculated spectra, and artifacts due to measurement errors and experimental-design assumptions in the case of spectral measurements. Accordingly, the use of DFT calculated spectra as signal templates must consider these artifacts. In this study, case-study analysis of IR absorption spectra for a water contaminant of interest is presented, which demonstrates aspects of using DFT calculated IR spectra to determine the presence of target molecules.

Citation Download Citation

S. Wallace, S. G. Lambrakos, A. Shabaev, and L. Massa "Comparison of DFT calculated and measured IR absorption spectra", Proc. SPIE 11756, Signal Processing, Sensor/Information Fusion, and Target Recognition XXX, 117561G (12 April 2021); https://doi.org/10.1117/12.2585110

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