Journal
JOURNAL OF CHEMOMETRICS
Volume 17, Issue 2, Pages 140-150Publisher
JOHN WILEY & SONS LTD
DOI: 10.1002/cem.779
Keywords
kinetics; non-linear parameter estimation; spectroscopy; reaction modelling
Ask authors/readers for more resources
This study continues the development of a method, implicit calibration, for estimating kinetic parameters from on-line measurements of batch reactions. The basic idea of implicit calibration is to combine non-linear parameter estimation with the calibration of measured spectra with concentrations calculated by an assumed kinetic model. A new example is studied, an esterification reaction with a rather complicated kinetic mechanism, where activities, instead of concentrations, and NIR spectra are used as measurements. The emphasis in the study is on estimating the uncertainty of the kinetic parameters. Two approaches, linearization and bootstrap, are applied. In the case studied, the two approaches give closely similar estimates of the uncertainty. As well, a new way is introduced to control the rigidity of the implicit calibration, based on minimizing the lack of fit of the model. It is also shown that 'mixed implicit calibration', i.e. implicit calibration combined with a few off-line calibrated concentrations, greatly enhances the identifiability of the kinetic model. Copyright (C) 2003 John Wiley Sons, Ltd.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available