Rapid estimation of rate constants of batch processes using on-line SW-NIR

A method is presented for estimating reaction rate constants very rapidly f rom on-line short-wavelength near-infrared measurements. It can deal with a strong spectral overlap between the individual spectra of the species in t he reacting system. I;or this an iterative curve-resolution method is combi ned with a nonlinear fitting procedure. This procedure also makes it possib le to assess the quality of the estimated reaction rate constants. Simulati ons show that the method can be applied in cases with extreme spectral over lap of the individual spectra of the species. The procedure is applied in p ractice to an example with a strong spectral overlap. Reaction rate constan ts of the two-step epoxidation of 2,5-di-tert-butyl-1,4-benzoquinone were e stimated. This method can lead to the application to on-line monitoring rea ction rate constants.