Chemometrics: From pharmaceutical analysis to food traceability.

Abstract

Chemometrics is a discipline with applications in many areas, like food industry, engineering, in particular in process control, pharmacy and drug design, agriculture, environmental sciences and medicine. This thesis has two different parts and is the result of the application of chemometrics to the fields of pharmaceutical and food analysis.
The part dedicated to the pharmaceutical analysis is mainly focused on the development of models capable of predicting enantiselectivity. Having models that, for a certain chiral stationary phase, under specific HPLC conditions, can determine whether the separation of two enantiomers is possible is very important, as the choice of stationary phase is a time consuming and expensive task.
The second part of this thesis is the result of the work developed since 2005 for the TRACE European Project. It focuses on the development of a toolbox that can be used to analyse different types of data (e.g. analytical or spectroscopic data), in order to find a relation between the data and the origin of the analysed product.
This thesis shows that chemometrics are not limited to the analysis of chemical data. Its applications are much broader and can touch fields that at first glance have nothing in common. Independently of the problem treated the goal was always to derive models and/or rules that people can really use and that can help them in their work. Whether it is in pharmaceutical analysis, by trying to determine simple and interpretable models to predict the outcome of an enatioseparation, or in food traceability, with the development of specifications to prevent food fraud, chemometrics can be used to provide solutions and insight to problems.

Date of Award	14 Sep 2007
Original language	English
Awarding Institution	Vrije Universiteit Brussel
Supervisor	Yvan Vander Heyden (Promotor), Bartholomeus Rombaut (Jury), Willy Baeyens (Jury), Jacqueline Vercammen (Jury), Sophie Sarre (Jury) & J. Ferre (Jury)