Modeliranje kemijskih lastnosti in procesov (Slovene)

In the scope of the program Modelling of chemical properties and processes the main research is directed towards the investigation of correlation, in general between any kind of description of a substance and its property. The search for the mentioned correlation is interpreted by the concept of modelling which is studied and developed in order to explore and better understand chemical processes in the field of analytical chemistry, as well as for predicting properties of chemical compounds on the basis of their structure (known as QSAR studies). One direction of the research is the development of various linear and linear models. The other direction is the investigation of structure representations which are essential in modelling procedure. There are many different ways how to represent a chemical structure and there is no general solution for the optimal structure representation. We try to find a better solution for a 3D structure representation (spectrum-like structure representation). Additionally, we investigate the topological structure representations and new possibilities of describing chemical structures with variable topological indices. Modelling is also applied to explore and better understand chemical processes in the field of analytical chemistry. The analytical methods that are being studied and explained in details by the development of models are: FIA (Flow Injection Analysis), liquid and ion chromatography (LC, IC), and IR spectroscopy. The search for mechanisms influencing the peak shape in analytical methods mentioned above is related to the developing of computer algorithms for simulation of experimental results. The developed simulation program for ion chromatography separation, for example, is meant as a tool which helps to understand processes on chromatographic column at different stages of separation process.