Resolution and identification of co‐eluting alkylphenols in comprehensive two‐dimensional gas chromatography–mass spectrometry by multivariate curve resolution‐alternating least squares

Abstract

The interest in the analysis of alkylphenols (APs) has widely increased in the last decades because of the endocrine disrupting features of these phenol derivatives. However, the isolation and identification of many of the multiple chemical structures of all APs is a very challenging task because of their similar physicochemical properties. In this work, the co‐elution of the isomers present in technical mixtures and using comprehensive two‐dimensional gas chromatography coupled to quadrupole mass spectrometry was resolved using multivariate curve resolution‐alternating least squares algorithm. The mass spectrum of each resolved compound was compared with the theoretical mass spectrum obtained from the literature, in order to assign the appropriate identification of each isomer. Two commercial mixtures were studied; in one of them, 34 compounds were resolved, and in the second mixture, 40 compounds were resolved. The relative abundances of the compounds were also calculated in both mixtures. Copyright © 2015 John Wiley & Sons, Ltd.

Multidimensional Gas Chromatography: Advances in Instrumentation, Chemometrics, and Applications

“…116 MCR-ALS has been demonstrated in applications of complex samples such as petroleum, metabolomics, and environmental samples, where it can be utilized for calibration, classification/ prediction, 135 and resolution. 30,136,137 One limitation to MCR-ALS is the lack of unique solutions, also referred to as the presence of rotational ambiguities, particularly when one sample is analyzed. One way to overcome this issue is to simultaneously analyze multiple samples/data sets through matrix augmentation, resulting in an extended MCR-ALS method.…”