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Chemometrics: From pharmaceutical analysis to food traceability

Friday, 14 September, 2007 - 18:00
Campus: Brussels Health Campus
Faculty: Medicine and Pharmacy
auditorium P. Brouwer
Sónia Caetano
phd defence

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

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.