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Software for dynamic analysis of tracer-based metabolomic data: estimation of metabolic fluxes and their statistical analysis

机译：基于示踪剂的代谢组学数据动态分析软件：代谢通量的估计及其统计分析

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Motivation: Metabolic flux analysis of biochemical reaction networks using isotope tracers requires software tools that can analyze the dynamics of isotopic isomer (isotopomer) accumulation in metabolites and reveal the underlying kinetic mechanisms of metabolism regulation. Since existing tools are restricted by the isotopic steady state and remain disconnected from the underlying kinetic mechanisms, we have recently developed a novel approach for the analysis of tracer-based metabolomic data that meets these requirements. The present contribution describes the last step of this development: implementation of (i) the algorithms for the determination of the kinetic parameters and respective metabolic fluxes consistent with the experimental data and (ii) statistical analysis of both fluxes and parameters, thereby lending it a practical application.
机译：动机：使用同位素示踪剂对生化反应网络进行代谢通量分析需要软件工具，该工具可以分析代谢物中同位素异构体（同位素）积累的动力学并揭示代谢调控的潜在动力学机制。由于现有工具受到同位素稳态的限制，并且与潜在的动力学机制保持脱节，因此我们最近开发了一种新颖的方法来分析满足这些要求的基于示踪剂的代谢组学数据。本文稿描述了该进展的最后一步：实施（i）确定动力学参数和相应代谢通量的算法与实验数据一致的算法，以及（ii）通量和参数的统计分析，从而为实际应用。

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