Combination of dynamic time warping and multivariate analysis for the comparison of comprehensive two-dimensional gas chromatograms: application to plant extracts.
Comprehensive two-dimensional gas chromatography (GC x GC) is now recognized as the preferred technique for the detailed analysis and characterization of complex mixtures of volatile compounds. However, for comparison purposes, taking into account all the information contained in the chromatogram is far from trivial. In this paper, it is shown that the combination of peak alignment by dynamic time warping and multivariate analysis facilitated the comparison of complex chromatograms of tobacco extracts. The comparison is shown to be efficient enough to provide a clear discrimination among three types of tobacco. A tentative interpretation of loadings is presented in order to give access to the compounds which differ from one sample to another. Once located, mass spectrometry was used to identify markers of tobacco type.
Laboratoire Environnement et Chimie Analytique, ESPCI ParisTech - CNRS UMR 7121, 10 rue Vauquelin, 75 005 Paris, France.
Jérôme
J
Vial
Hicham
H
Noçairi
Patrick
P
Sassiat
Sreedhar
S
Mallipatu
Guillaume
G
Cognon
Didier
D
Thiébaut
Béatrice
B
Teillet
Douglas N
DN
Rutledge
D000465:Algorithms; D002849:Chromatography, Gas / Q000706:statistics & numerical data*; D008432:Mathematical Computing; D015999:Multivariate Analysis; D010936:Plant Extracts / Q000737:chemistry*; D014026:Nicotiana / Q000737:chemistry*
D010936:Plant Extracts