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

Evaluation of ATR-FTIR spectrometry in the fingerprint region combined with chemometrics for... 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- m.khanmohammadi@sci.ikiu.ac.ir ously evaluate quality control parameters. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Monatshefte für Chemie - Chemical Monthly Springer Journals

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

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Publisher
Springer Vienna
Copyright
Copyright © 2018 by Springer-Verlag GmbH Austria, part of Springer Nature
Subject
Chemistry; Chemistry/Food Science, general; Organic Chemistry; Inorganic Chemistry; Analytical Chemistry; Physical Chemistry; Theoretical and Computational Chemistry
ISSN
0026-9247
eISSN
1434-4475
D.O.I.
10.1007/s00706-018-2213-z
Publisher site
See Article on Publisher Site

Abstract

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- m.khanmohammadi@sci.ikiu.ac.ir ously evaluate quality control parameters.

Journal

Monatshefte für Chemie - Chemical MonthlySpringer Journals

Published: Jun 5, 2018

References

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