KinFitSim^® 3.0 — kinetics simulation and fitting software

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.

Main features:

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

KinFitSim is a registered Trademark of Irina Svir & Oleksiy Klymenko

Copyright © 2002-2019