The following steps need to be done before starting Data Fitting:
1.Go to the Tab-Windows: Experiments and import all experiments supposed to serve as target curves for the fitting procedure.
2.Open the Edit/Modify dialog on the Tab-Windows: Experiments and check whether the correct Scan, Geometry, Diffusion-, Pre-Equilibrium, Experimental Parameters and Species Concentrations are associated with each individual experiment. Make appropriate corrections/additions.
3.Go to the Tab-Window: Data Fitting and use the Edit command to define the mechanism and the associated thermodynamic and kinetic parameters. The latter will by used as Starting Parameters for the fitting procedure.
If the fitting project is empty (at the very beginning or after applying the Delete command) a new fitting project is automatically generated before opening the CV-Properties sheet using the mechanism and starting parameters from the active simulation on the Tab- Window: Simulations. If the active simulation is empty, too, all reaction equations must be entered from scratch.
4.Before closing the Edit dialog select the parameters which are to be optimized iteratively by the fitting procedure.
5.After closing the Edit dialog the Run (Simulation) command is automatically executed and the current curve is simulated on the basis of the entered mechanism and starting parameters using the Scan, Geometry, Diffusion, Pre-Equilibrium, Experimental Parameters and Species Concentrations imported from the active experiment. The simulated current curve is then shown together with its experimental counterpart in the client area of the Tab-Window:Data Fitting. This enables the user to check the quality of the entered mechanism and starting parameters.
If the user wants to see how well mechanism and starting parameters work for another experiment go to the Tab-Windows: Experiments, activate the particular experiment, return to the Tab-Window:Data Fitting and click on Run (Simulation) .
6.Click on Run (Data Fitting)
Summary: Play Video
Using ASCII-files exported by third-party electrochemical equipment as target curves in a Data Fitting Project. The target curves are real experimental CVs measured for a nickel(II)-chelate complex (denoted as NiL) in the absence and presence of dipyridine (denoted as DP).
During the download of the video clip the scrolling of this page may be disabled!
Another video deals with the following topics:
Using simulated CVs as target curves in a Data Fitting Project. CVs simulated for a simple charge-transfer mechanism are used to mimic real experimental CVs measured without IR-compensation. The uncompensated ohmic resistance is assumed to be Ru = 300 Ohm.
oInclude a constant level of IR-Drop in a series of simulations executed for different scan rates
oExport all Simulations to RAM-Disc
oRe-Import the Simulations to mimic experimental CVs. The latter are used as target curves in a Data Fitting Project.
oSet uncompensated Ohmic resistance, Ru, equal to zero in all target curves.
oRun Fitting Procedure to find parameters matching the target curves in the optimal way if IR-Drop is neglected