A methodology for processing spectroscopic information using a chemometrics-based analysis was designed and implemented\r\nin the detection of highly energetic materials (HEMs) in the gas phase at trace levels. The presence of the nitroaromatic HEM\r\n2,4-dinitrotoluene (2,4-DNT) and the cyclic organic peroxide triacetone triperoxide (TATP) in air was detected by chemometricsenhanced\r\nvibrational spectroscopy. Several infrared experimental setups were tested using traditional heated sources (globar),\r\nmodulated and nonmodulated FT-IR, and quantumcascade laser- (QCL-) based dispersive IR spectroscopy.The data obtained from\r\nthe gas phase absorption experiments in the midinfrared (MIR) region were used for building the chemometrics models. Partial\r\nleast-squares discriminant analysis (PLS-DA) was used to generate pattern recognition schemes for trace amounts of explosives in\r\nair. The QCL-based methodology exhibited a better capacity of discrimination for the detected presence of HEM in air compared\r\nto other methodologies.
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