Rapid kinetic modelling of reaction systems from spectroscopic data in flow reactors

Continuous flow micro-reactors have been increasingly used for kinetic studies as they possess superior heat and mass transfer properties and consume fewer reagents than conventional reactor systems. Integration of process analytical tools such as inline spectrometers with these reactors can provide real-time information about the reaction system. Although calibration-based methods are generally used to translate the spectral data into concentration followed by kinetic modelling, developing a calibration model is time- and resource-intensive. In this paper, we propose a calibration-free approach where kinetic parameters are estimated directly from the spectral data obtained from flow reactors without the information of pure component spectra. The proposed methodology is initially demonstrated using a simulated case study and experimentally validated using two example reaction systems with varying complexity in a micro-reactor integrated with an in situ UV-visible spectrophotometer. The results from the proposed calibration-free approach in this work are also validated by traditional calibration-based methods.