Estimation of kinetic parameters from non-isothermal batch experiments monitored by in situ vibrational spectroscopy

Abstract In situ spectroscopic reaction monitoring can be used to study reaction kinetics without need for sampling from the reaction mixture. Spectroscopic data collected during a single run under non-isothermal reaction conditions contain enough information to estimate activation energies and rate constants. However, vibrational spectra are known to exhibit peak shifts with temperature, which make data evaluation more difficult. We have previously described a target testing (TT) method for estimation of kinetic parameters from spectroscopic data in the presence of absorption peak shifts or baseline drift. In this paper, the method is extended to allow estimation of activation parameters and rate constants from data obtained by monitoring a single non-isothermal reaction. The method is tested on in situ infrared (IR) and in situ Raman data from monitoring of organic reactions.

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