kinfitsim是一款将动力学数据与用户选择的机构相匹配的软件

Computers & chemistry Pub Date : 2002-06-01 DOI:10.1016/S0097-8485(02)00014-1

I.B. Svir , O.V. Klymenko , M.S. Platz

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引用次数: 24

摘要

提出了一种新的用于拟合和模拟动力学数据的软件包“kinfitsim”。kinfitsim包的主要目标是获得最佳拟合参数-速率常数，振幅和其他-用户指定的化学机制，计算和实验吸光度随时间的图，并向用户报告结果。动力学包既可以用于化学研究，也可以用于教育目的。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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‘kinfitsim’—a software to fit kinetic data to a user selected mechanism

A new software package, ‘kinfitsim’, for fitting and simulating kinetic data is presented. The main goals of the kinfitsim package are to obtain the best-fit parameters—rate constants, amplitudes and others—to a user specified chemical mechanism, plots of the calculated and experimental absorbance versus time, and a report to the user with the results. The kinfitsim package can be used in either chemical research or for educational purposes.

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