title: Resolution of co-eluting compounds of Cannabis Sativa in comprehensive two-dimensional gas chromatography/mass spectrometry detection with Multivariate Curve Resolution-Alternating Least Squares.
abstract: Comprehensive Two Dimensional Gas Chromatography - Mass Spectrometry (GC × GC/qMS) analysis of Cannabis sativa extracts shows a high complexity due to the large variety of terpenes and cannabinoids and to the fact that the complete resolution of the peaks is not straightforwardly achieved. In order to support the resolution of the co-eluted peaks in the sesquiterpene and the cannabinoid chromatographic region the combination of Multivariate Curve Resolution and Alternating Least Squares algorithms was satisfactorily applied. As a result, four co-eluting areas were totally resolved in the sesquiterpene region and one in the cannabinoid region in different samples of Cannabis sativa. The comparison of the mass spectral profiles obtained for each resolved peak with theoretical mass spectra allowed the identification of some of the co-eluted peaks. Finally, the classification of the studied samples was achieved based on the relative concentrations of the resolved peaks.
authors.affiliation: Department of Analytical Chemistry, Faculty of Science and Technology, University of the Basque Country, UPV/EHU, PO Box 644, Bilbao 48080, Basque Country Spain. Electronic address: jone.omar@ehu.es.
authors.forename: Jone
authors.initials: J
authors.lastname: Omar
authors.affiliation: Department of Analytical Chemistry, Faculty of Science and Technology, University of the Basque Country, UPV/EHU, PO Box 644, Bilbao 48080, Basque Country Spain.
authors.forename: Maitane
authors.initials: M
authors.lastname: Olivares
authors.affiliation: Department of Food Science, Quality and Technology, Faculty of Sciences, University of Copenhagen, Rolighedsvej 30, DK-1958 Frederiksberg C, Denmark.
authors.forename: José Manuel
authors.initials: JM
authors.lastname: Amigo
authors.affiliation: Department of Analytical Chemistry, Faculty of Science and Technology, University of the Basque Country, UPV/EHU, PO Box 644, Bilbao 48080, Basque Country Spain.
authors.forename: Nestor
authors.initials: N
authors.lastname: Etxebarria
mesh_terms: D002188:Cannabis / Q000737:chemistry*; D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods*; D016018:Least-Squares Analysis; D015999:Multivariate Analysis
keywords: Cannabinoids; Cannabis sativa; Comprehensive two-dimensional gas chromatography; MCR-ALS; Multivariate Curve Resolution-Alternating Least Squares; Sesquiterpenes