Global Kinetic Explorer: A new computer program for dynamic simulation and fitting of kinetic data
Global Kinetic Explorer: A new computer program for dynamic simulation and fitting of kinetic data
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DOI：
10.1016/j.ab.2008.12.024
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发表时间：
2009-04-01
影响因子：
2.9
通讯作者：
Blom, Thomas
中科院分区：
文献类型：
--
作者：
Johnson, Kenneth A.;Simpson, Zachary B.;Blom, Thomas
我们描述了一个新的动态动力学模拟程序，该程序允许多个数据集同时拟合到一个基于描述反应机理的速率方程的数值积分的单一模型。与其他允许基于速率方程数值积分拟合的程序不同，在动态模拟中，可以滚动速率常数，输出因子和反应物的起始浓度，同时观察模拟反应曲线形状的变化。快速动态模拟有助于探索作为拟合数据非线性回归起点的初始参数，并有助于探索单个常数与可观察反应之间的关系。通过动态模拟对参数空间的探索为学习动力学和评估参数受数据约束的程度提供了有力的工具。此特性对于避免数据不支持的过于复杂的模型至关重要。(C) 2008爱思唯尔公司版权所有。
We describe a new dynamic kinetic simulation program that allows multiple data sets to be fit simultaneously to a single model based on numerical integration of the rate equations describing the reaction mechanism. Unlike other programs that allow fitting based on numerical integration of rate equations, in the dynamic simulation rate constants, output factors, and starting concentrations of reactants can be scrolled while observing the change in the shape of the simulated reaction curves. Fast dynamic simulation facilitates the exploration of initial parameters that serve as the starting point for nonlinear regression in fitting data and facilitates exploration of the relationships between individual constants and observable reactions. The exploration of parameter space by dynamic simulation provides a powerful tool for learning kinetics and for evaluating the extent to which parameters are constrained by the data. This feature is critical to avoid overly complex models that are not supported by the data. (C) 2008 Elsevier Inc. All rights reserved.