Extent-based kinetic identification using spectroscopic measurements and multivariate calibration

Extent-based kinetic identification is a kinetic modeling technique that uses concentration measurements to compute extents and identify reaction kinetics by the integral method of parameter estimation. This article considers the case where spectroscopic data are used together with a calibration model to predict concentrations. The calibration set is assumed to be constructed from reacting data that include pairs of concentration and spectral data. Alternatively, one can use the concentration- and spectral contributions of the reactions and mass transfers, which are obtained by pretreatment in reaction- and mass-transfer-variant form. The extent-based kinetic identification using concentrations predicted from spectroscopic data is illustrated through the simulation of both a homogeneous and a gas–liquid reaction system.

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► Factorization of spectral data in RV- and RMV-forms.
► Prediction of extents of reaction and mass transfer from spectroscopic measurements.
► Reconstruction of all concentrations from the extents.
► Extent-based identification of each rate law independently of other rate processes.
► Illustration using simulated data from homogeneous and gas–liquid reaction systems.