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A multivariate calibration approach for determination of petroleum hydrocarbons in water by means of IR spectroscopy
Author(s) -
Ruiz María Dolores,
Bustamante Isneri Talavera,
Dago Angel,
Hernández Noslen,
Núñez Ana C.,
Porro Diana
Publication year - 2010
Publication title -
journal of chemometrics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.47
H-Index - 92
eISSN - 1099-128X
pISSN - 0886-9383
DOI - 10.1002/cem.1284
Subject(s) - calibration , multivariate statistics , petroleum , spectroscopy , chemometrics , multivariate analysis , environmental science , analytical chemistry (journal) , petroleum product , chemistry , environmental chemistry , petroleum engineering , chromatography , mathematics , geology , statistics , organic chemistry , physics , quantum mechanics
The goal of this paper is the development of a multivariate calibration method for the quantitative determination of petroleum hydrocarbons in water and waste water by using FT‐IR spectroscopy and PLS as a regression method to improve the results attained at the present time through the univariate standard method. In order to evaluate the performance of the regression model, four experimental responses obtained from an independent validation set prepared with spiked samples were examined: Root mean square error of prediction (RMSEP), average recovery, standard deviation, and relative standard deviation. In order to compare final results, the univariate model was developed together with the multivariate approach. The results show that the multivariate calibration method outperforms the univariate standard method. The accuracy of the results, capability of detection, and the high index of recovery obtained show that a multivariate calibration approach for the determination of petroleum hydrocarbons in water and waste water by means of IR spectroscopy can be seen as a very promising option to improve the current univariate standard method. Copyright © 2010 John Wiley & Sons, Ltd.