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Concepts and software package for efficient quality control in targeted metabolomics studies - MeTaQuaC

Item Type:Article
Title:Concepts and software package for efficient quality control in targeted metabolomics studies - MeTaQuaC
Creators Name:Kuhring, M. and Eisenberger, A. and Schmidt, V. and Kränkel, N. and Leistner, D.M. and Kirwan, J. and Beule, D.
Abstract:Targeted quantitative mass spectrometry metabolite profiling is the workhorse of metabolomics research. Robust and reproducible data is essential for confidence in analytical results and is particularly important with large-scale studies. Commercial kits are now available which use carefully calibrated and validated internal and external standards to provide such reliability. However, they are still subject to processing and technical errors in their use and should be subject to a laboratory's routine quality assurance and quality control measures to maintain confidence in the results. We discuss important systematic and random measurement errors when using these kits and suggest measures to detect and quantify them. We demonstrate how wider analysis of the entire data set alongside standard analyses of quality control samples can be used to identify outliers and quantify systematic trends to improve downstream analysis. Finally, we present the MeTaQuaC software which implements the above concepts and methods for Biocrates kits and other target data sets and creates a comprehensive quality control report containing rich visualization and informative scores and summary statistics. Preliminary unsupervised multivariate analysis methods are also included to provide rapid insight into study variables and groups. MeTaQuaC is provided as an open source R package under a permissive MIT license and includes detailed user documentation.
Source:Analytical Chemistry
ISSN:0003-2700
Publisher:American Chemical Society
Volume:92
Number:15
Page Range:10241-10245
Date:4 August 2020
Official Publication:https://doi.org/10.1021/acs.analchem.0c00136
PubMed:View item in PubMed
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https://edoc.mdc-berlin.de/18781/Preprint version

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