10.1021/acs.est.6b03399.s001
Xiongfei Xie
Xiongfei
Xie
Daniel
E. Giammar
Daniel
E.
Giammar
Zimeng Wang
Zimeng
Wang
MINFIT:
A Spreadsheet-Based Tool for Parameter Estimation
in an Equilibrium Speciation Software Program
American Chemical Society
2016
parameter estimation
Equilibrium Speciation Software Program Determination
randomized search algorithms
set
tool
chemical equilibrium codes
MINFIT
interface
chemical equilibrium software programs
MINEQL
surface complexation problems
2016-09-23 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/MINFIT_A_Spreadsheet-Based_Tool_for_Parameter_Estimation_in_an_Equilibrium_Speciation_Software_Program/3993729
Determination
of equilibrium constants describing chemical reactions
in the aqueous phase and at solid–water interface relies on
inverse modeling and parameter estimation. Although there are existing
tools available, the steep learning curve prevents the wider community
of environmental engineers and chemists to adopt those tools. Stemming
from classical chemical equilibrium codes, MINEQL+ has been one of
the most widely used chemical equilibrium software programs. We developed
a spreadsheet-based tool, which we are calling MINFIT, that interacts
with MINEQL+ to perform parameter estimations that optimize model
fits to experimental data sets. MINFIT enables automatic and convenient
screening of a large number of parameter sets toward the optimal solutions
by calling MINEQL+ to perform iterative forward calculations following
either exhaustive equidistant grid search or randomized search algorithms.
The combined use of the two algorithms can securely guide the searches
for the global optima. We developed interactive interfaces so that
the optimization processes are transparent. Benchmark examples including
both aqueous and surface complexation problems illustrate the parameter
estimation and associated sensitivity analysis. MINFIT is accessible
at http://minfit.strikingly.com.