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. (January 2015)

• Record Type: Journal Article
• Authors: Demetrowitsch, Tobias J; Petersen, Beate; Keppler, Julia K; Koch, Andreas; Schreiber, Stefan; Laudes, Matthias; Schwarz, Karin
• Is Part Of: Bioanalysis. Volume 7:Number 1(2015)
• Page Start: 103
• Page End: 112
• Publication Date: 2015-01
• Subjects: human urine -- large-scale study -- mass spectrometry -- metabolomics -- nontargeted analysis -- PCA -- QC approach -- QToF; Drugs -- Analysis -- Periodicals; 615.19005
• DOI: 10.4155/bio.14.270
• Languages: English
• ISSNs: 1757-6180

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.