title: Application of new methodologies based on design of experiments, independent component analysis and design space for robust optimization in liquid chromatography.
abstract: HPLC separations of an unknown sample mixture and a pharmaceutical formulation have been optimized using a recently developed chemometric methodology proposed by W. Dewé et al. in 2004 and improved by P. Lebrun et al. in 2008. This methodology is based on experimental designs which are used to model retention times of compounds of interest. Then, the prediction accuracy and the optimal separation robustness, including the uncertainty study, were evaluated. Finally, the design space (ICH Q8(R1) guideline) was computed as the probability for a criterion to lie in a selected range of acceptance. Furthermore, the chromatograms were automatically read. Peak detection and peak matching were carried out with a previously developed methodology using independent component analysis published by B. Debrus et al. in 2009. The present successful applications strengthen the high potential of these methodologies for the automated development of chromatographic methods.
authors: Analytical Chemistry Laboratory, CIRM, University of Liège, Liège, Belgium. b.debrus@ulg.ac.be
authors: Benjamin
authors: B
authors: Debrus
authors: Pierre
authors: P
authors: Lebrun
authors: Attilio
authors: A
authors: Ceccato
authors: Gabriel
authors: G
authors: Caliaro
authors: Eric
authors: E
authors: Rozet
authors: Iolanda
authors: I
authors: Nistor
authors: Radu
authors: R
authors: Oprean
authors: Francisco J
authors: FJ
authors: Rupérez
authors: Coral
authors: C
authors: Barbas
authors: Bruno
authors: B
authors: Boulanger
authors: Philippe
authors: P
authors: Hubert
mesh_terms: D000465:Algorithms; D001331:Automation; D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D008956:Models, Chemical; D012107:Research Design