Bilinear decomposition based alignment of chromatographic profiles.
A novel alignment procedure for chromatographic signals with photodiode array detection is presented. At first, the complexity of the chromatographic signals is reduced by chemometric resolution of the pure constituents. For this, the application of multivariate curve resolution-alternating least squares leads to the decomposition of the multiway data block into a chemically meaningful bilinear model representing the chromatographic profiles and their spectral signatures. The flexible implementation of a spectral selectivity constraint allows the background to be differentiated from the constituent spectra. Hereby, the pure concentration profiles are obtained which are consequently individually aligned by correlation optimized warping. In its final step, the procedure reconstitutes the original data with the aligned chromatographic profiles and their corresponding spectra. The alignment is evaluated for two sets of chromatographic signals. The new procedure improves the original application of correlation optimized warping minimizing the risks of aligning noncorresponding chromatographic information.
Department of Analytical Chemistry and Pharmaceutical Technology, Center for Pharmaceutical Research (CePhaR), Vrije Universiteit Brussel (VUB), Brussels, Belgium.
Christophe
C
Tistaert
Yvan
Y
Vander Heyden
D000465:Algorithms; D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D016018:Least-Squares Analysis; D008956:Models, Chemical; D015999:Multivariate Analysis; D013662:Tea / Q000737:chemistry*
D013662:Tea