title: Validation of a two-step quality control approach for a large-scale human urine metabolomic study conducted in seven experimental batches with LC/QTOF-MS.
abstract: After his study of food science at the Rheinische Friedrich-Wilhelms University of Bonn, Tobias J Demetrowitsch obtained his doctoral degree in the research field of metabolomics at the Christian-Albrechts-University of Kiel. The present paper is part of his doctoral thesis and describes an extended strategy to evaluate and verify complex or large-scale experiments and data sets. Large-scale studies result in high sample numbers, requiring the analysis of samples in different batches. So far, the verification of such LC-MS-based metabolomics studies is difficult. Common approaches have not provided a reliable validation procedure to date. This article shows a novel verification process for a large-scale human urine study (analyzed by a LC/QToF-MS system) using a two-step validation procedure. The first step comprises a targeted approach that aims to examine and exclude statistical outliers. The second step consists of a principle component analysis, with the aim of a tight cluster of all quality controls and a second for all volunteer samples. The applied study design provides a reliable two-step validation procedure for large-scale studies and additionally contains an inhouse verification procedure.
authors.affiliation: Institute for Human Nutrition & Food Science, Department of Food Technology, University of Kiel, Germany.
authors.forename: Tobias J
authors.initials: TJ
authors.lastname: Demetrowitsch
authors.forename: Beate
authors.initials: B
authors.lastname: Petersen
authors.forename: Julia K
authors.initials: JK
authors.lastname: Keppler
authors.forename: Andreas
authors.initials: A
authors.lastname: Koch
authors.forename: Stefan
authors.initials: S
authors.lastname: Schreiber
authors.forename: Matthias
authors.initials: M
authors.lastname: Laudes
authors.forename: Karin
authors.initials: K
authors.lastname: Schwarz
mesh_terms: D002853:Chromatography, Liquid / Q000379:methods*; D006801:Humans; D013058:Mass Spectrometry / Q000379:methods*; D055432:Metabolomics / Q000379:methods*; D014556:Urine / Q000737:chemistry*; D054928:Validation Studies as Topic
keywords: PCA; QC approach; QToF; human urine; large-scale study; mass spectrometry; metabolomics; nontargeted analysis