Abstract

Catalysts are major partners in industrial reactions. They arrange a higher selectivity, higher specificity, and lower production costs. The development of catalysts is therefore of major importance but the characterization is often time consuming since several analytical techniques are needed to obtain an insight into the process. This paper describes a simple multivariate approach for the acquisition of kinetic data resulting in a decrease of noise in the calibration using FT-NIR Raman spectroscopy. The latter has great potential to replace the classical analytical techniques since they may offer the catalyst-developing scientist a large variety of kinetic and structural information in a simple way. This paper reports on the application of multivariate calibration to extracting kinetic information out of the Raman spectra. Based on an experimental design, a calibration model has been calculated for the monitoring of a vinylation reaction. Due to appropriate data preprocessing, changes in sample position, variations in temperature, and laser fluctuations were corrected. The calculated calibration model was validated using leave-one-out cross validation and resulted in an RMSECV value of 0.013838 M. Based on the calibration model, the conversion for the vinylation was calculated and reported in this work.

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