Combining soft and hard modelling in chemical kinetic models
Spectral data are increasingly used for the identification of the 'hard' kinetic parameters. The conventional approach is to perform a separate 'soft' calibration between spectra and concentration units. The calibrated concentration values are then used for the fit of the parameters. In the present work we suggest an approach which is based on a simultaneous soft calibration of the spectral data and hard kinetic parameter estimation. We study how the kinetics may be identified without any pure component spectral data and with minimal separate calibration. Such knowledge is valuable in situations where the concentrations of some components cannot be analysed or where a separate calibration is especially difficult or time consuming. (C) 1998 Elsevier Science B.V. All rights reserved.
chemical kinetics reactor design reactor models/simulation nonlinear parameter estimation model identification ode's dynamical systems mv-calibration grr pls pcr ar spectroscopy