The results of the univariate and multivariate approaches were comparable with regard to reaction rates and concentrations. An alternative, elegant, and fit-for-automation approach for the kinetic analysis of the spectra was demonstrated in using multivariate curve resolution (MCR). The data obtained were interpreted in terms of a first-order kinetic model, and corresponding reaction rate constants were extracted. By means of this purely mathematical statistical procedure, the relevant signals of the process media were assigned to educts and products and thus made applicable for univariate data evaluation. To facilitate the identification of signals suitable for the extraction of concentration-time ( c-t) graphs, 2D heterocorrelation spectra were generated through covariance transformations applied to 1D Raman, NIR, and NMR data. Compact 1H NMR, NIR, and Raman spectroscopy were used to monitor the biocatalyzed hydrolysis and esterification of acetic anhydride to isoamyl acetate using immobilized Candida antarctica lipase B (CALB) in a microreaction system in real-time. The combination of microreaction systems and spectroscopy proved suitable due to dimension and compound reduction and real-time monitoring capabilities. MarvinSketch 6.2.Process analytical technology aims at process knowledge and process improvement, efficiency, and sustainability.
Mesterlab Research MestreNova NMR Predict Desktop 9.0.0 (Mesterlab Research) URL: ChemDoodle 6.0.0, iChemLabs LLC, Piscataway, NJ, USA U RL: Chemistry 4-D Draw 8.4.6 ChemInnovation Software Inc., San Diego, USA URL:
ACD/ChemSketch 2012 1.04 Advanced Chemistry Development, Inc, Toronto, Canada URL: DrawIt2013.1 (KnowItAll Academic Edition) Bio-Rad Laboratories Informatics Division, Philadelphia PA, USA URL: or ChemBioDraw Ultra 13.0 CambridgeSoft Corporation, Cambridge, MA, USA URL. Accelrys (Symyx) Draw 4.1 (Symyx Technologies, Inc) URL:
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