Evaluation of chemometric techniques to select orthogonal chromatographic systems

J Pharm Biomed Anal. 2006 Apr 11;41(1):141-51. doi: 10.1016/j.jpba.2005.11.007. Epub 2005 Dec 13.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Chemistry, Pharmaceutical / methods*
  • Chromatography / methods*
  • Cluster Analysis
  • Evaluation Studies as Topic
  • Multivariate Analysis
  • Pharmaceutical Preparations / analysis*
  • Reproducibility of Results
  • Technology, Pharmaceutical / methods*

Substances

  • Pharmaceutical Preparations