MINFIT: Simply Use MINEQL+ to Fit Data
A Spreadsheet-based Tool for Parameter Estimation in an Equilibrium Speciation Software Program
MINFIT has the lowest activation barrier and takes the full advantage of the easiness and robustness of MINEQL+
Free of Non-Convergence
Compared with other inverse modeling software programs, MINFIT is free of non-convergence problems. As long as the forward model can be run on MINEQL+, then MINFIT can perform any parameter estimation tasks within that model. It avoids the pitfalls related to problematic initial guesses, and MINFIT is unlikely to return local minimum solutions as the equidistant grid search is exhaustive.
Flexibility and Transparency
MINFIT can generate “”Field Data” files according to the user-defined experimental results in any format such as adsorption isotherms or even randomly organized data sets. The transparent structure of MINFIT also allows for the user to define any objective function that may be calculated from metrics that MINEQL+ outputs. The users can modify the formula in calculating the individual residual on the “Calibration” tab.
Convenient Interface for Graphics
The “Review Residual” button in the “Calibration” tab sorts the results and generates hyperlinks to each simulation. Those hyperlinks paste the corresponding simulation results together with the experimental conditions and results into the “Summary” tab. This feature allows users to customize graphic visualization of the goodness of the fit as well as the progress of optimization using built-in graphing functions of Excel that can be automatically updated upon each click of the hyperlinks.
Weighting Factors and Sensitivity Analysis
The information generated by MINFIT can calculate several useful statistical metrics that are reported by other software programs. MINFIT allows the use of a weighing factor table that is assigned to each data point. MINFIT also enables convenient evaluation of sensitivity of the object function in response to the variation of the individual fitting parameter.
How MINFIT Works
MINFIT enables automatic generation of the “Field Data” text file and convenient screening of a large number of parameter sets towards the optimal solutions by calling MINEQL+ to perform iterative forward calculations following either exhaustive equidistant grid search or randomized search algorithms.
Spreadsheet Based Interface
If you have any problem accessing the files, feel free to contact Zimeng Wang.
Microsoft Excel Based Program
V1.1 Oct 2016
V1.0 June 2016
Please contact the corresponding author, Zimeng Wang (email@example.com)
Pinellas County Utilities, Tampa, Florida
Walter E. Browne Professor
Washington University in St. Louis
A research article describing the idea and approach of MINFIT
Xie, X.; Giammar, D.E.; Wang, Z.* MINFIT: A spreadsheet-based tool for parameter estimation in an equilibrium speciation software program. Environmental Science & Technology 2016 DOI: 10.1021/acs.est.6b03399 (Open Access PDF)
If you used MINFIT in your research, please cite the Xie et al. ES&T paper so that we can track the use of this tool.
Peer-reviewed publications that used or cited MINFIT:
Last updated: 2016/10/11
This website is built with Strikingly.
Create your FREE website today!