title: Three-way partial least-squares regression for the simultaneous kinetic-enzymatic determination of xanthine and hypoxanthine in human urine.
abstract: The performance of three-way principal component analysis and three-way partial least-squares regression when applied to a complex kinetic-enzymatic system is studied, in order to investigate the analytical potential of the combined use of these chemometric technologies for non-selective enzymatic systems. A enzymatic-kinetic procedure for the simultaneous determination of hypoxanthine and xanthine in spiked samples of human urine is proposed. The chemical system involves two consecutive reactions catalyzed by xanthine oxidase (EC 1.17.3.2). This enzyme catalyzes the oxidation of hypoxanthine, first to xanthine and then to uric acid, a competitive inhibitor of the reactions. The influence of uric acid during quantitative determination was considered in the design of the calibration set. The sample and enzyme solution were mixed in a stopped-flow module and the reaction was monitored using a diode array spectrophotometer. The recorded data have an intrinsical three-component structure (samples, time and wavelength). This data array was studied via three-way principal component analysis and was modeled for quantitative purposes using a three-way partial least-squares calibration procedure. Results are compared with those obtained by applying classical bilinear PLS to the previously unfolded data matrix.
authors.affiliation: Universitat Autónoma de Barcelona, Bellaterra, 08193 Barcelona, Spain,
authors.forename: José Manuel
authors.initials: JM
authors.lastname: Amigo
authors.forename: Jordi
authors.initials: J
authors.lastname: Coello
authors.forename: Santiago
authors.initials: S
authors.lastname: Maspoch
mesh_terms: D006801:Humans; D019271:Hypoxanthine / Q000652:urine*; D007700:Kinetics; D016018:Least-Squares Analysis; D010084:Oxidation-Reduction; D025341:Principal Component Analysis; D013056:Spectrophotometry, Ultraviolet; D019820:Xanthine / Q000652:urine*; D014969:Xanthine Oxidase / Q000378:metabolism*
chemical_list: D019820:Xanthine; D019271:Hypoxanthine; D014969:Xanthine Oxidase