Classification of chemical and biological warfare agent simulants by surface-enhanced Raman spectroscopy and multivariate statistical techniques

Applied Spectroscopy
William F Pearman, Augustus W Fountain

Abstract

Initial results demonstrating the ability to classify surface-enhanced Raman (SERS) spectra of chemical and biological warfare agent simulants are presented. The spectra of two endospores (B. subtilis and B. atrophaeus), two chemical agent simulants (dimethyl methylphosphonate (DMMP) and diethyl methylphosphonate (DEMP)), and two toxin simulants (ovalbumin and horseradish peroxidase) were studied on multiple substrates fabricated from colloidal gold adsorbed onto a silanized quartz surface. The use of principal component analysis (PCA) and hierarchical clustering were used to evaluate the efficacy of identifying potential threat agents from their spectra collected on a single substrate. The use of partial least squares-discriminate analysis (PLS-DA) and soft independent modeling of class analogies (SIMCA) on a compilation of data from separate substrates, fabricated under identical conditions, demonstrates both the feasibility and the limitations of this technique for the identification of known but previously unclassified spectra.

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Citations

May 14, 2010·Journal of the Royal Society, Interface·Sara Abalde-CelaLuis M Liz-Marzán
Apr 4, 2009·Analytical and Bioanalytical Chemistry·Stephen D Hudson, George Chumanov
Sep 18, 2014·Public Health Nursing·Canturk Capik, Sebahat Gozum
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Nov 30, 2006·Applied Spectroscopy·Mark J Henson, Lin Zhang
Oct 18, 2008·Applied Spectroscopy·Steven D ChristesenAaron M Hyre
Oct 22, 2008·Applied Spectroscopy·William F PearmanSherwood Hall
Apr 30, 2013·Applied Spectroscopy·James C WeatherallLouis Wasserzug
Apr 18, 2008·Applied Spectroscopy·Jennifer L GottfriedAndrzej W Miziolek
Jun 12, 2010·Applied Spectroscopy·Nicole E Marotta, Lawrence A Bottomley
Nov 8, 2018·The Analyst·Gregory Q Wallace, François Lagugné-Labarthet
Mar 4, 2011·Optics Express·D V DinakarababuM E Gehm
May 20, 2008·Analytical Chemistry·Barry Lavine, Jerome Workman
Dec 23, 2020·Analytical Chemistry·Adam P ListerSumeet Mahajan
Dec 12, 2018·ACS Sensors·Onur DurucanAnja Boisen

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