Modeling of nitro group in explosives: spectroscopic measurements and theoretical calculations

Calibration is the process of constructing a mathematical model to relate the output of an instrument to properties of samples. Prediction is the process of using the model to predict properties of a sample given and instrument output. A statistical description, based on discriminant analysis, of explosive substances allows a characterization and classification of the spectroscopic properties of the effect of nitro group in accordance with the molecular structure. This description should help for predicting the nitro group effect in other explosives and be a primary actor in sensor design based on IR and Raman spectroscopies. The variables used in this analysis were the Raman shift and IR wavenumber (spectral locations) of the symmetric and asymmetric mode of the nitro group. A second group of variables were the absorbance and Raman scattering intensity. A statistical model using forty five explosives is presented.