Colon Mercado, Annette M.

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    Detection of high energetics using Raman Spectroscopy and MIR quantum cascade laser at the grazing angle of incidence: A sensor fusion modality
    (2024-05-10) Colon Mercado, Annette M.; Hernández Rivera , Samuel P.; College of Arts and Sciences - Sciences; Lysenko , Sergiy; Torres-Candelaria , Jessica; Centeno , Jose A.; Department of Chemistry; Jiménez-Cabán, Esbal
    Terrorist attacks including chemicals agents as weapons represents a threat to the security of civilians and first responders. The challenge lies in the development of techniques that allow an accurate detection of chemical and biological threats. In this work, a sensor fusion modality is presented to detect high energetics by an optical arrangement between two modalities: mid-infrared laser reflectance and Raman Spectroscopy technologies. The fusion between these techniques allows to accurate identify the vibrational signatures of the species. The MIR spectroscopy was carried using a Quantum Cascade Laser optically mounted to produce a Reflection Absorption Infrared Spectroscopy effect that enhances the signal obtained of the analytes when deposited on highly reflective substrates. Stainless steel substrates were used to deposit the high energetics: triacetone peroxide, pentaerythritol tetranitrate and the amino acid L-tryptophan at a concentration range of 10 – 1000 ppm using a ChemCal printer. The results from the characterization were used to perform the Multivariate Analysis and develop models that explained the behavior of the vibrational signatures using the sensor fusion. Principal component analysis and Partial Least Squares Regression models showed a separation of the classes and confirmed the QCL-GAP collected data as being more effective than the models generated using the RS. The PLS models were highly efficient in predicting the surface loadings of the analytes when using QCL-GAP showing R-Square results above 0.94 with the lowest being 0.68 for the predicted loadings of L-tryptophan. The prediction models for the data obtained using RS provided results with low R-Square that confirm the limitation when handling low concentrations.