KinFitSim® 3.0: Kinetics simulation and fitting software
Introduction
 KinFitSim 3.0 is a tool for simulating complex chemical reactions that may be employed to develop a quantitative understanding, optimize reaction conditions in homogeneous reacting systems in liquid or gas phase and even devise a true reaction mechanism based on experimental measurements. Chemical reaction mechanisms with tens of reactions and involving a large number of chemical species are not uncommon in models of such systems. Analyzing experimental data with the aid of numerical simulation may yield important information about system kinetics when kinetic parameters of the model are chosen to give best fit between experimental and model responses.
KinFitSim is designed for chemists, biochemists, chemical engineers, physicists and others who want to solve problems of this sort without being concerned with numerical methods. It automatically simulates the time-course of chemical or biochemical reactions given the information about the stoichiometry of the reaction mechanism, kinetics of each reaction and initial concentrations of all species. Simulated data may be plotted in the program window or conveniently exported into other data handling software.
This new release of KinFitSim includes a number of enhancements compared to previous versions of the software. These changes significantly improve the convergence of the numerical solution of ordinary differential equation (ODE) systems and fitting, reducing the need for users to specify sufficiently good initial guesses for kinetic parameters to be fitted.
Main features
- Win XP/Vista
- Includes required USB key.
- Convenient and intuitive user interface
- Reaction mechanism entry in conventional format
- Visual parameter input with context help
- Saving simulated reaction mechanisms and parameters to a file
- Support of KINSIM mechanism file format
- Automated export of simulated data and import of experimental data
- Convenient and adjustable graphic output
- Report with simulation results and best-fit parameter values
- Detailed User’s Manual
- Description of program operation
- Explanation of reaction mechanism formulation, simulation parameters and numerical methods
- Visual tutorials showing the process of simulating a reaction mechanism and fitting experimental data
- Kinetic simulation and fitting
- Automatic building of differential equations that govern the behavior of the system
- Evaluation of functions of concentrations for direct comparison with indirect experimental data
- Robust automatic simulation regime that prevents the need for user intervention
- Possibility of manually adjusting simulation method and its parameters (for advanced users or for learning)
- Improved minimization algorithms for finding best fit to experimental data
- Possibility of simultaneous fitting of an arbitrary number of data sets (curves) to the same reaction mechanism
Additional Information
KinFitSim is a registered Trademark of Irina Svir and Oleksiy Klymenko
KinFitSim Copyright © 2002-2008
Developed by Irina Svir and Oleksiy Klymenko.
Mathematical and Computer Modelling Laboratory
Kharkov National University of RadioElectronics
14 Lenin Avenue
61166 Kharkov, Ukraine
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