title: Evaluation of different warping methods for the analysis of CE profiles of urinary nucleosides.
abstract: Nowadays, numerous metabolite concentrations can readily be determined in a given biological sample by high-throughput analytical methods. However, such raw analytical data comprise noninformative components due to many disturbances normally occurring in the analyses of biological material. To eliminate those unwanted original analytical data components, advanced chemometric data preprocessing methods might be of help. Here, such methods are applied to electrophoretic nucleoside profiles in urine samples of cancer patients and healthy volunteers. In this study, three warping methods: dynamic time warping (DTW), correlation optimized warping (COW), and parametric time warping (PTW) were examined on two sets of electrophoretic data by means of quality of peaks alignment, time of preprocessing, and way of customization. The application of warping methods helped to limit shifting of peaks and enabled differentiation between whole electropherograms of healthy and cancer patients objectively by a principal component analysis (PCA). The evaluation of preprocessed data and raw data by PC analysis confirms differences between the applied warping tools and proves their suitability in metabonomic data interpretation.
authors: Department of Biopharmaceutics and Pharmacodynamics, Medical University of Gdańsk, Gdańsk, Poland.
authors: Ewa
authors: E
authors: Szymańska
authors: Michał Jan
authors: MJ
authors: Markuszewski
authors: Xavier
authors: X
authors: Capron
authors: Anne-Marie
authors: AM
authors: van Nederkassel
authors: Yvan
authors: Y
authors: Vander Heyden
authors: Marcin
authors: M
authors: Markuszewski
authors: Kazimierz
authors: K
authors: Krajka
authors: Roman
authors: R
authors: Kaliszan
mesh_terms: D000328:Adult; D014408:Biomarkers, Tumor / Q000652:urine; D016022:Case-Control Studies; D003627:Data Interpretation, Statistical; D016208:Databases, Factual; D019075:Electrophoresis, Capillary / Q000379:methods* / Q000706:statistics & numerical data; D006801:Humans; D009369:Neoplasms / Q000652:urine; D009705:Nucleosides / Q000652:urine*
chemical_list: D014408:Biomarkers, Tumor; D009705:Nucleosides