Evaluation of ATR-FTIR spectrometry in the fingerprint region combined with chemometrics for simultaneous determination of benzene, toluene, and xylenes in complex hydrocarbon mixtures

An analytical method for rapid and simultaneous quantitative determination of benzene, toluene, and xylenes in complex hydrocarbon mixtures has been proposed. The method consists of obtaining infrared absorption data by attenuated total reflectance Fourier transform infrared spectrometric method in the fingerprint region (630–1000 cm⁻¹). The spectroscopic data were treated by partial least squares and least squares support vector machine (LS-SVM) methods. The LS-SVM results were obtained using radial basis function and parameter optimization was performed using the simplex method. Root mean squares of cross-validation (RMSECV) values of 0.34 for benzene, 1.85 for toluene, and 1.24 for xylenes using PLS algorithm and RMSECV values of 0.37 for benzene, 1.34 for toluene, and 1.1 for xylenes using LS-SVM algorithm were obtained. Graphical abstract: .