DFT-calculated IR spectra for spectrum-feature extraction

Samuel G. Lambrakos; Andrew Shabaev; Sonjae Wallace; Lou Massa

doi:10.1117/12.2659074

14 June 2023 DFT-calculated IR spectra for spectrum-feature extraction

Samuel G. Lambrakos, Andrew Shabaev, Sonjae Wallace, Lou Massa

Proceedings Volume 12547, Signal Processing, Sensor/Information Fusion, and Target Recognition XXXII; 1254710 (2023) https://doi.org/10.1117/12.2659074
Event: SPIE Defense + Commercial Sensing, 2023, Orlando, Florida, United States

Conference Poster

Abstract

Extraction of spectrum features for target molecules from measured spectra, for purpose of their detection, can be achieved by comparison to template spectra within a spectrum database, which are sufficient approximations of dominant spectral features. This study continues presentation of the concept of using Density Functional Theory (DFT) to calculate template spectra for practical detection of target substances, by comparison with spectra within databases. DFT-calculated spectra are well posed for comparison to measured spectra, as template spectra, to the extent of their scalability to larger space-time scales.

Citation Download Citation

Samuel G. Lambrakos, Andrew Shabaev, Sonjae Wallace, and Lou Massa "DFT-calculated IR spectra for spectrum-feature extraction", Proc. SPIE 12547, Signal Processing, Sensor/Information Fusion, and Target Recognition XXXII, 1254710 (14 June 2023); https://doi.org/10.1117/12.2659074

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