title: Evaluation of chemometric techniques to select orthogonal chromatographic systems.
abstract: Several chemometric techniques were compared for their performance to determine the orthogonality and similarity between chromatographic systems. Pearson's correlation coefficient (r) based color maps earlier were used to indicate selectivity differences between systems. These maps, in which the systems were ranked according to decreasing or increasing dissimilarities observed in the weighted-average-linkage dendrogram, were now applied as reference method. A number of chemometric techniques were evaluated as potential alternative (visualization) methods for the same purpose. They include hierarchical clustering techniques (single, complete, unweighted-average-linkage, centroid and Ward's method), the Kennard and Stone algorithm, auto-associative multivariate regression trees (AAMRT), and the generalized pairwise correlation method (GPCM) with McNemar's statistical test. After all, the reference method remained our preferred technique to select orthogonal and identify similar systems.
authors.affiliation: Department of Analytical Chemistry and Pharmaceutical Technology, A VICIM Partner, Vrije Universiteit Brussel-VUB, Laarbeeklaan 103, B-1090 Brussels, Belgium.
authors.forename: E
authors.initials: E
authors.lastname: Van Gyseghem
authors.forename: B
authors.initials: B
authors.lastname: Dejaegher
authors.forename: R
authors.initials: R
authors.lastname: Put
authors.forename: P
authors.initials: P
authors.lastname: Forlay-Frick
authors.forename: A
authors.initials: A
authors.lastname: Elkihel
authors.forename: M
authors.initials: M
authors.lastname: Daszykowski
authors.forename: K
authors.initials: K
authors.lastname: Héberger
authors.forename: D L
authors.initials: DL
authors.lastname: Massart
authors.forename: Y Vander
authors.initials: YV
authors.lastname: Heyden
mesh_terms: D000465:Algorithms; D002626:Chemistry, Pharmaceutical / Q000379:methods*; D002845:Chromatography / Q000379:methods*; D016000:Cluster Analysis; D005069:Evaluation Studies as Topic; D015999:Multivariate Analysis; D004364:Pharmaceutical Preparations / Q000032:analysis*; D015203:Reproducibility of Results; D013678:Technology, Pharmaceutical / Q000379:methods*
chemical_list: D004364:Pharmaceutical Preparations