|Chromatographic fingerprints: chemometrics and application in method development
|Big Data Chemometrics and Method development (In-Silico) (KVCV)
|Vrije Universiteit Brussel
Abstract Information :
A fingerprint is a profile which represents the composition of a sample and thus is characteristic. Various separation (chromatographic, electrophoretic) and spectroscopic (NIR, FTIR, Raman, NMR) techniques can be applied to obtain such profile. The fingerprints can be applied in the context of quality control aspects of food products, dietary supplements and pharmaceutical samples. Despite the diversity in techniques to measure fingerprints, they all have the common feature of containing a large amount of information, which requires chemometric tools for a systematic data analysis. For all applications, either the complete fingerprint is considered, or a number of selected variables is used. The data handling techniques applied depend on the purpose of the fingerprinting application, which can for instance be identification and quality control, classification, modeling and prediction of activities. Different applications and some possible data handling approaches for each situation will be discussed and illustrated.
Additionally, fingerprints can also be applied in the optimization of given methods, for instance, in the optimization of the extraction of herbal samples. This application also will be illustrated.