title: Prediction of total green tea antioxidant capacity from chromatograms by multivariate modeling.
abstract: In this paper, a fast strategy for determining the total antioxidant capacity of Chinese green tea extracts is developed. This strategy includes the use of experimental techniques, such as fast high-performance liquid chromatography (HPLC) on monolithic columns and a spectrophotometric approach to determine the total antioxidant capacity of the extracts. To extract the chemically relevant information from the obtained data, chemometrical approaches are used. Among them there are correlation optimized warping (COW) to align the chromatograms, robust principal component analysis (robust PCA) to detect outliers, and partial least squares (PLS) and uninformative variable elimination partial least squares (UVE-PLS) to construct a reliable multivariate regression model to predict the total antioxidant capacity from the fast chromatograms.
authors.affiliation: Department of Pharmaceutical and Biomedical Analysis, Pharmaceutical Institute, Vrije Universiteit Brussel, Laarbeeklaan 103, 1090 Brussels, Belgium.
authors.forename: A M
authors.initials: AM
authors.lastname: van Nederkassel
authors.forename: M
authors.initials: M
authors.lastname: Daszykowski
authors.forename: D L
authors.initials: DL
authors.lastname: Massart
authors.forename: Y
authors.initials: Y
authors.lastname: Vander Heyden
mesh_terms: D000975:Antioxidants / Q000032:analysis*; D052160:Benzothiazoles; D028241:Camellia sinensis / Q000737:chemistry*; D002839:Chromans; D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D016018:Least-Squares Analysis; D015999:Multivariate Analysis; D012044:Regression Analysis; D013451:Sulfonic Acids; D013662:Tea / Q000737:chemistry*
chemical_list: D000975:Antioxidants; D052160:Benzothiazoles; D002839:Chromans; D013451:Sulfonic Acids; D013662:Tea; C002502:2,2'-azino-di-(3-ethylbenzothiazoline)-6-sulfonic acid; C010643:6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid