Chemometric treatment of vanillin fingerprint chromatograms. Effect of different signal alignments on principal component analysis plots

A. M. van Nederkassel, C. J. Xu, P. Lancelin, M. Sarraf, D. A. MacKenzie, N. J. Walton, F. Bensaid, M. Lees, G. J. Martin, J. R. Desmurs, D. L. Massart, J. Smeyers-Verbeke, Y. Vander Heyden*

*Bijbehorende auteur voor dit werk

    OnderzoeksoutputAcademicpeer review

    56 Citaten (Scopus)


    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.

    Originele taal-2English
    Pagina's (van-tot)291-298
    Aantal pagina's8
    TijdschriftJournal of Chromatography A
    Nummer van het tijdschrift1-2
    StatusPublished - 7-jul-2006

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