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Resolution and identification of co‐eluting alkylphenols in comprehensive two‐dimensional gas chromatography–mass spectrometry by multivariate curve resolution‐alternating least squares
Author(s) -
Omar Jone,
Vallejo Asier,
Olivares Maitane,
Usobiaga Aresatz,
Zuloaga Olatz,
Etxebarria Nestor
Publication year - 2015
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.2701
Subject(s) - mass spectrometry , chemistry , resolution (logic) , chromatography , elution , analytical chemistry (journal) , gas chromatography , mass spectrum , multivariate statistics , least squares function approximation , chemometrics , mathematics , estimator , statistics , artificial intelligence , computer science
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.