Aspects of comparing DFT calculated and measured IR absorption spectra

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

doi:10.1117/12.2616280

8 June 2022 Aspects of comparing DFT calculated and measured IR absorption spectra

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

Proceedings Volume 12122, Signal Processing, Sensor/Information Fusion, and Target Recognition XXXI; 121221F (2022) https://doi.org/10.1117/12.2616280
Event: SPIE Defense + Commercial Sensing, 2022, Orlando, Florida, United States

Abstract

Identification of target molecules can be achieved by comparison of measured spectra to signal templates having patterns associated with known materials. This report describes the concept of using IR spectra calculated using density functional theory (DFT) as signal templates. Specifically, aspects of using DFT calculated IR spectra as templates for comparison with IR spectral measurements associated with different types of detector schemes and complex spectral-signature backgrounds. Comparison of DFT calculated and measured IR spectra, in practice, must consider that there exist 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. This paper examines aspects of combining, as complementary information within a database, DFT-calculated and measured IR spectra for spectrum feature extraction, which is for identification of target molecules.

Citation Download Citation

S. Wallace, S. G. Lambrakos, A. Shabaev, and L. Massa "Aspects of comparing DFT calculated and measured IR absorption spectra", Proc. SPIE 12122, Signal Processing, Sensor/Information Fusion, and Target Recognition XXXI, 121221F (8 June 2022); https://doi.org/10.1117/12.2616280

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