Letno poročilo 2005

hrane. Udele`eni smo v 6. delovnem paketu,
ki je zadol`en za statisti~no obravnavo
analiznih rezultatov zemlje, vode in dolo~enih
produktov (npr. olja, mesa, medu). Na{a
naloga je razviti orodje na osnovi umetnih
nevronskih mre` v MATLAB okolju. Delne
rezultate smo prikazali na sestankih TRACE
projekta.
- Kot je razvidno iz bibliografije, smo bili aktivni
na podro~ju kemometrijskih metod in
aplikacij, kot sta npr. klasifikacija, karakterizacija
vzorcev, na podro~ju QSAR {tudij
in na podro~ju teorije grafov z uporabo v
strukturnih reprezentacijah, v proteomiki in
genomiki. Od 1. marca 2005 do 31. decembra
2005 je bil sodelavec L03 (M. Vra~ko)
gostujo~ znanstvenik (Senior Scientist Visitor)
v Zdru`enem raziskovalnem centru (European
Chemical Bureau, Institute for Health and
Consumer Protection, Joint Research Centre,
Ispra, Italija). Tam je imel mo`nost predstaviti
najrazli~nej{e ra~unske (modelne) metode, ki
bi jih eventualno lahko v bodo~e uporabljali
kot pomo~ pri ocenjevanju kemikalij znotraj
evropske regulatorne politike. S tem je raz{iril
in utrdil pomen raziskovalnega dela L03, ki
lahko ponudi kemometrijska orodja, ki so
plod dolgoletnega razvoja algoritmov in
kemometrijskih metod v laboratoriju.
- Za podjetje Lek Pharmaceuticals, d.d.,
Ljubljana smo uspe{no zaklju~ili industrijski
projekt, ki smo ga izvajali kot eden od
partnerjev in rezultati ka`ejo na mo`nost
nadaljevanja in raz{iritve naloge. Na{
prispevek je kemometrijsko ovrednotenje
podobnosti / identi~nosti kemijskih struktur
nekaterih u~inkovin.
- V letu 2005 smo dokon~no postali solastniki
mednarodnega podjetja VICIM BV s sede`em
na Nizozemskem. Podjetje je bilo ustanovljeno
v nadaljevanju Evropskega projekta
VICIM iz evropskega 5. okvirnega programa,
katerega partner je bila tudi na{a skupina za
kemometrijo. Podjetje bo opravljalo kemometrijske
in metrolo{ke usluge za naro~nike,
Laboratorij za kemometrijo
Laboratory of Chemometrics
ability and origin of food. The project is financed
within the Sixth European Framework
programme as an Integrated project, Priority
5, Food Quality and Safety. Our Laboratory is
included as a partner of Workpackage 6
(WP6), responsible for statistical specifications
of analytical data of the soil, water, and
food products (oil, meat, and honey). The
funding is available for the research work with
the aim to develop a toolbox for Artificial
Neural Network in MATLAB environment.
Partial results were already shown on the WP6
team meetings.
- Our activity was dedicated to application of
chemometrical methods in different fields. In
QSAR we applied methods for classification
and characterisation of molecules. We applied
the graph theory to represent molecular
structures, the proteomic data and the
genomic data. More details about the activities
can be found in the reference list. One of
the members (M. Vra~ko) has been appointed
as Senior Visiting Scientist at the European
Chemical Bureau, Institute for Health and
Consumer Protection, Joint Research Centre,
Ispra, Italy for the period from March 1 to
December 31, 2005. He had the opportunity
to present different computational
(chemometrical) tools and models, which can
be eventually used for assessment of chemicals
in the framework of REACH legislation.
It can be regarded as a recognition for the
L03, which research has been oriented over
the last years to development and promotion
of chemometrical technics and tools.
- Industrial project with Lek Pharmaceuticals
d.d., Ljubljana, Slovenia, in which we have
been involved as one of the partners, was
successfully finished and the results are showing
a possibility of continuation and extension
of the project. Our contribution is a
chemometrics evaluation of similarity / identity
of chemical structures of certain drugs.
- In 2005 we finally became shareholders of
international company VICIM B.V. with the
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