论文信息 - KinFitSim: a powerful kinetic simulator and mechanism fitting tool

KinFitSim: a powerful kinetic simulator and mechanism fitting tool

The mathematical package for simulation of kinetic mechanisms and fitting experimental data (KinFitSim) is presented. The KinFitSim package consists of two major parts. The first part is the kinetic simulator (KS) featuring an advanced kinetic mechanism compilation algorithm and an automatic simulation procedure itself, and the second part is the fitting simulator (FS) for automated fitting of the simulated response of a chemical system with the experimental one.

[1] Åke Björck,et al. Numerical Methods , 2021, Markov Renewal and Piecewise Deterministic Processes.

[2] T. Briggs,et al. An oscillating iodine clock , 1973 .

[3] D. Marquardt. An Algorithm for Least-Squares Estimation of Nonlinear Parameters , 1963 .

[4] C. W. Gear,et al. Numerical initial value problem~ in ordinary differential eqttations , 1971 .

[5] Oleksiy V. Klymenko,et al. 'Kinfitsim' - A Software to Fit Kinetic Data to a User Selected Mechanism , 2002, Comput. Chem..