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

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.

Citation Download Citation

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

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available