Chemometric modelling for the estimating the crystal growth kinetics using in situ ATR-FTIR

摘要

The crystal growth kinetics were obtained in isolation by performing seeded isothermal desupersaturation [1-3] experiments in a batch set-up. A chemometric calibration model was built to give a rapid measurement of the dissolved concentration at any time during the desupersaturation process through use of the Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR) spectrometer. An external validation set was collected to validate the predictive power of this calibration model. The predicted concentration was in good agreement with the experimental set. The Standard Method of Moments (SMOM) was utilized to predict the change in concentration after the addition of seed at a fixed temperature. Parameter estimation was performed between the predicted model output and the experimentally determined concentration obtained through the FTIR to obtain the growth kinetics parameters.