Use of Comprehensive Two-Dimensional Gas Chromatography with Time-of-Flight Mass Spectrometric Detection and Random Forest Pattern Recognition Techniques for Classifying Chemical Threat Agents and Detecting Chemical Attribution Signatures

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• 作者：Erich D. Strozier ; Douglas D. Mooney ; David A. Friedenberg ; Theodore P. Klupinski ; Cheryl A. Triplett
• 刊名：Analytical Chemistry
• 出版年：2016
• 出版时间：July 19, 2016
• 年：2016
• 卷：88
• 期：14
• 页码：7068-7075
• 全文大小：395K
• 年卷期：0
• ISSN：1520-6882

文摘

In this proof of concept study, chemical threat agent (CTA) samples were classified to their sources with accuracies of 87–100% by applying a random forest statistical pattern recognition technique to analytical data acquired by comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometric detection (GC × GC-TOFMS). Three organophosphate pesticides, chlorpyrifos, dichlorvos, and dicrotophos, were used as the model CTAs, with data collected for 4–6 sources per CTA and 7–10 replicate analyses per source. The analytical data were also evaluated to determine tentatively identified chemical attribution signatures for the CTAs by comparing samples from different sources according to either the presence/absence of peaks or the relative responses of peaks. These results demonstrate that GC × GC-TOFMS analysis in combination with a random forest technique can be useful in sample classification and signature identification for pesticides. Furthermore, the results suggest that this combination of analytical chemistry and statistical approaches can be applied to forensic analysis of other chemicals for similar purposes.