Abstract
It is increasingly popular to optimize geochemical reaction models to
fit lab or field data. Performing these optimizations is often
technically difficult due to the highly correlated nature of the
parameters and the common presence of local minima in the optimization
error surface. However, there are simple techniques for recognizing when
minima will occur and ways to remove many of minima from the
optimization problems. If the cause of the minimum is known and the sum
of the square weighted residual (SSWR) is the measurement of error, then
adding terms to the SSWR and restating the optimizations goals may
remove the minima. The SSWR term might also need to be redefined to
include quantifying the error in more dimensions. Also, one of the best
tools for understanding where minima might occur is through creating
phase diagrams of the parameter space so that you can understand phase
equilibria and where parameters may change or be static.