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Error Propagation Analysis for Quantitative Intracellular Metabolomics
Institute of Bio-and Geosciences, IBG-1: Biotechnology, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany
High Performance Computing, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany
These authors contributed equally to this work.
* Author to whom correspondence should be addressed.
Received: 14 August 2012; in revised form: 7 November 2012 / Accepted: 14 November 2012 / Published: 21 November 2012
Abstract: Model-based analyses have become an integral part of modern metabolic engineering and systems biology in order to gain knowledge about complex and not directly observable cellular processes. For quantitative analyses, not only experimental data, but also measurement errors, play a crucial role. The total measurement error of any analytical protocol is the result of an accumulation of single errors introduced by several processing steps. Here, we present a framework for the quantification of intracellular metabolites, including error propagation during metabolome sample processing. Focusing on one specific protocol, we comprehensively investigate all currently known and accessible factors that ultimately impact the accuracy of intracellular metabolite concentration data. All intermediate steps are modeled, and their uncertainty with respect to the final concentration data is rigorously quantified. Finally, on the basis of a comprehensive metabolome dataset of Corynebacterium glutamicum, an integrated error propagation analysis for all parts of the model is conducted, and the most critical steps for intracellular metabolite quantification are detected.
Keywords: metabolomics; quantification; intracellular metabolites; quenching; metabolite leakage; LC-MS/MS; error propagation analysis; Corynebacterium glutamicum
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Tillack, J.; Paczia, N.; Nöh, K.; Wiechert, W.; Noack, S. Error Propagation Analysis for Quantitative Intracellular Metabolomics. Metabolites 2012, 2, 1012-1030.
Tillack J, Paczia N, Nöh K, Wiechert W, Noack S. Error Propagation Analysis for Quantitative Intracellular Metabolomics. Metabolites. 2012; 2(4):1012-1030.
Tillack, Jana; Paczia, Nicole; Nöh, Katharina; Wiechert, Wolfgang; Noack, Stephan. 2012. "Error Propagation Analysis for Quantitative Intracellular Metabolomics." Metabolites 2, no. 4: 1012-1030.