Letno poročilo 2005

Laboratorij za kemometrijo
Laboratory of Chemometrics
PODRO^JA DEJAVNOSTI
- Uvajanje kemometrije, to je uporabe {iroke
palete matemati~nih, statisti~nih in ra~unalni{kih
metod za re{evanje kemijskih
problemov, v raziskovalno in razvojno prakso
- Modeliranje kemijskih lastnosti in procesov
na podro~ju QSAR {tudij in iz podatkov, ki jih
dobimo s sklopljenimi analiznimi tehnikami
- Uveljavljanje metod umetnih nevronskih mre`
v kemiji; {tudij strategij u~enja nevronskih
mre` in razvijanje ustreznih ra~unalni{kih
programov
- Raziskave na podro~ju matemati~ne kemije:
uporaba diskretne matematike v strukturni
kemiji, v QSAR {tudijah, v proteomiki in
genomiki
- [tudij algoritmov in razvoj programskih
paketov
- Uporaba kemometri~nih metod v analizni
kemiji: zagotavljanje in kontrola kvalitete (QA/
QC)
- Raziskave 3D reprezentacij kemijske strukture
za uporabo v QSAR
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RESEARCH ACTIVITIES
- Introduction of chemometrics, i.e., mathematical,
statistical and computational methods
for solving chemical problems, into the
applicative, research, and control laboratories
- Modelling of chemical properties and processes
in the field of QSAR (Quantitative Structure
Activity Relationship) and of data acquired
from the hyphenated analytical techniques
- Application of artificial neural network methods
in chemistry, study of various ANN learning
techniques and development of the corresponding
computer software
- Research in the field of mathematical chemistry:
the application of discrete mathematics
in structural chemistry, in QSAR studies,
in proteomics and genomics
- Study of various algorithms and development
of computer software
- Application of chemometric methods in analytical
chemistry for quality control and quality
assurance (QA/QC)