用拉曼光谱和多变量分析监测化学反应

Monitoring a Chemical Reaction with Raman Spectroscopy and Multivariate Analysis

Abstract

When a chemical reaction process is designed, it is fairly easy to assemble aliquots of starting materials and final product from which reference spectra can be obtained. But, it is often difficult, if not impossible, to gather materials that represent reaction intermediates.

Collecting spectral signatures during the reaction, then using principal component analysis (PCA) on the spectra, can reveal
details about the reaction, including the presence of intermediates. This case study describes one such example where we applied multivariate analytical methods to Raman spectral data obtained during a chemical reaction in order to identify the presence of intermediates.

Conclusions

Combining the capabilities of a spectral database with Principal Component Analysis gives the analyst the capability of evaluating trends in spectral data even when the variations in the spectral shifts are small.  This approach simplifies the identification of intermediates in reaction monitoring and can reveal information about the reaction that is often difficult to see by looking at the raw data alone.