Global Dynamic Optimization for Parameter Estimation in Chemical Kinetics

TitleGlobal Dynamic Optimization for Parameter Estimation in Chemical Kinetics
Publication TypeJournal Article
Year of Publication2006
AuthorsSinger AB, Taylor JW, Barton PI, Green WH
JournalThe Journal of Physical Chemistry A
Volume110
Pagination971-976
Abstract

We present the first method guaranteed to find the best possible least-squares (chi2) fit of experimental data by a nonlinear kinetic model. Several important advantages of knowing with certainty the best possible fit rather than a locally optimum fit are discussed and demonstrated using data from the recent literature. This is particularly important when the model and the data appear to be inconsistent. With the new method, one can rigorously demonstrate that a nonlinear kinetic model with several adjustable rate parameters is inconsistent with measured experimental data. The numerical method presented is a valuable tool in evaluating the validity of a complex kinetics model.

URLhttp://dx.doi.org/10.1021/jp0548873
DOI10.1021/jp0548873