The use of chemometrics in extracting information from Raman data

Abstract

Raman spectroscopy has been established as one of the standard techniques for the investigation of physicochemical characteristics of pharmaceuticals, while chemometrics has become the standard processing technique of Raman data, enabling Raman to widen the range of its applications. Chemometrics is a group of tools, derived from statistics, which combine multivariate data analytical methods. The use of chemometrics allows the characterisation of complex systems as it offers the possibility to simultaneously analyse huge data sets. When multivariate data analysis is used, the whole spectrum is taken into account rather than just a single band (univariate data analysis). Therefore, all the changes in the spectrum across the sample can be identified. This article demonstrates some of the most common chemometrics algorithms that are available and how the preprocessed raw data can help to extract information