Highly reliable computation of dynamic sensitivities in metabolic reaction systems by a variable-step Tavlor series method
Highly reliable computation of dynamic sensitivities in metabolic reaction systems by a variable-step Tavlor series method
复制标题
通过变步长 Tavlor 级数法高度可靠地计算代谢反应系统中的动态灵敏度
DOI：
10.1002/apj.630
复制
发表时间：
2012
影响因子：
1.8
通讯作者：
K.Hattori
中科院分区：
文献类型：
--
作者：
F.Shiraishi;M.Egashira;M.Iwata;K Sriyudthsak;K.Hattori
动态灵敏度对于有效地表征时变系统是有用的。然而，在代谢反应系统中，使用这些值进行分析并不那么流行。这主要是由于以下两个原因。一是动态灵敏度的计算需要我们用偏微分法从代谢物浓度的微分方程推导出灵敏度的微分方程，对于实验人员来说，进行这种数学运算并不容易。二是代谢反应系统多由刚性微分方程描述，不易得到可靠的数值解。我们之前已经开发了计算动态灵敏度的软件（softcads），其中只需设置代谢物浓度的微分方程，就可以高精度地计算动态灵敏度。本文进一步改进了软件的算法，提高了软件的性能。结果清楚地表明，无论刚度程度如何，改进后的软件都能提供与机器精度相当的超高动态灵敏度，并能在更短的时间内完成计算。©2011科廷科技大学和John Wiley & Sons， Ltd
Dynamic sensitivities are useful to characterize time‐varying systems efficiently. In metabolic reaction systems, however, analysis using these values is not so popular. This is mainly due to the following two reasons. One is that the calculation of dynamic sensitivities requires us to derive differential equations for sensitivities from those for metabolite concentrations by partial differentiation, and it is not easy for experimentalists to perform this mathematical operation. The other is that the metabolic reaction systems are mostly described by stiff differential equations, from which it may not be easy to obtain reliable numerical solutions. We have previously developed software for calculation of dynamic sensitivities (softcads), in which one can calculate dynamic sensitivities with high accuracy by setting only differential equations for metabolite concentrations. This paper further improves the algorithm ofsoftcadsto enhance its performance. The results clearly show that regardless of the degree of stiffness, the improvedsoftcadsprovides dynamic sensitivities with the super high accuracy that is comparable to the machine accuracy and also completes the calculation in a shorter time. © 2011 Curtin University of Technology and John Wiley & Sons, Ltd.