Global dynamic optimization for parameter estimation in chemical kinetics.
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.
Singer
Adam B
AB
Department of Chemical Engineering, MIT, 77 Massachusetts Ave., Cambridge, Massachusetts 02139, USA.
Taylor
James W
JW
Barton
Paul I
PI
Green
William H
WH