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.
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.
Battelle Memorial Institute , 505 King Avenue, Columbus, Ohio 43201, United States.
Erich D
ED
Strozier
Battelle Memorial Institute , 505 King Avenue, Columbus, Ohio 43201, United States.|Early Moon, LLC , 1391 West Fifth Avenue, Suite 423, Columbus, Ohio 43212, United States.
Douglas D
DD
Mooney
Battelle Memorial Institute , 505 King Avenue, Columbus, Ohio 43201, United States.
David A
DA
Friedenberg
Battelle Memorial Institute , 505 King Avenue, Columbus, Ohio 43201, United States.
Theodore P
TP
Klupinski
Battelle Memorial Institute , 505 King Avenue, Columbus, Ohio 43201, United States.
Cheryl A
CA
Triplett
D004390:Chlorpyrifos / Q000032:analysis / Q000145:classification; D002849:Chromatography, Gas / Q000379:methods; D004006:Dichlorvos / Q000032:analysis / Q000145:classification; D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods; D015233:Models, Statistical; D009943:Organophosphorus Compounds / Q000032:analysis* / Q000145:classification; D010575:Pesticides / Q000032:analysis* / Q000145:classification
D009943:Organophosphorus Compounds; D010575:Pesticides; D004006:Dichlorvos; C000944:dicrotophos; D004390:Chlorpyrifos