Under Spreadsheet Executable enter the exe filename for your spreadsheet if you want to export results for plotting and analysis. Finally, mechanisms can be edited directly in the text box of the application or using any text editor. When naming reactants and products do not use the same combination of letters and numbers in two or more names. Optimize To optimize the rate constants for your trial mechanism by comparison to experimental data, first choose a mechanism as described above. It is important that every species in the mechanism has a column in the data file in the order the species appear in the mechanism.
Smaller limits lead to more iterations and a better fit.
The optimization progress is then followed with a listing of the convergence tests in the lower left textbox and a list of the rate constants in order to the right. After completion or cancellation of the fit, a form appears comparing the fit to the experiment. The exported text file arranges the data in a useful way and is highly recommended for examination of the results in a spreadsheet. Also note that the optimizer is an unsophisticated simplex routine and suffers the shortcomings of all such methods. It is helpful to start with good guesses for the rate constants.