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 -1 reﬂectance Fourier transform infrared spectrometric method in the ﬁngerprint region (630–1000 cm ). 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 Keywords ATR-FTIR spectrometry Partial least squares Least squares support vector machine BTX determination Introduction Electronic supplementary material The online version of this article (https://doi.org/10.1007/s00706-018-2213-z) contains Modern industrial processes need constant quality control supplementary material, which is available to authorized of the products. For this reason, many industrial processes users. like food, pharmaceutical, and petroleum industries need & Mohammadreza Khanmohammadi fast, accurate, and cheap analytical methods to continu- email@example.com ously evaluate quality control parameters.
Monatshefte für Chemie - Chemical Monthly – Springer Journals
Published: Jun 5, 2018
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