title: Chemometric treatment of vanillin fingerprint chromatograms. Effect of different signal alignments on principal component analysis plots.
abstract: This study describes the chemometric treatment of vanillin fingerprint chromatograms to distinguish vanillin from different sources. Prior to principal component analysis, which is used to discriminate vanillin from different origins, the fingerprints are aligned. Three alignment algorithms are tested, correlation optimized warping (COW), target peak alignment (TPA) and semi-parametric time warping (STW). The performance of the three algorithms is evaluated and the effect of the different alignments on the PCA score plots is investigated. The alignment obtained with STW differs somewhat from that with COW and TPA. However, equivalent score plots were obtained regarding the different vanillin groups.
authors.affiliation: Department of Analytical Chemistry and Pharmaceutical Technology, Vrije Universiteit Brussel, VUB, Laarbeeklaan 103, B-1090 Brussels, Belgium.
authors.forename: A M
authors.initials: AM
authors.lastname: van Nederkassel
authors.forename: C J
authors.initials: CJ
authors.lastname: Xu
authors.forename: P
authors.initials: P
authors.lastname: Lancelin
authors.forename: M
authors.initials: M
authors.lastname: Sarraf
authors.forename: D A
authors.initials: DA
authors.lastname: Mackenzie
authors.forename: N J
authors.initials: NJ
authors.lastname: Walton
authors.forename: F
authors.initials: F
authors.lastname: Bensaid
authors.forename: M
authors.initials: M
authors.lastname: Lees
authors.forename: G J
authors.initials: GJ
authors.lastname: Martin
authors.forename: J R
authors.initials: JR
authors.lastname: Desmurs
authors.forename: D L
authors.initials: DL
authors.lastname: Massart
authors.forename: J
authors.initials: J
authors.lastname: Smeyers-Verbeke
authors.forename: Y
authors.initials: Y
authors.lastname: Vander Heyden
mesh_terms: D000465:Algorithms; D001547:Benzaldehydes / Q000032:analysis* / Q000737:chemistry / Q000302:isolation & purification; D002845:Chromatography / Q000379:methods*; D025341:Principal Component Analysis / Q000379:methods*; D015203:Reproducibility of Results
chemical_list: D001547:Benzaldehydes; C100058:vanillin