Applicatios of chemometric methods in theoretical studies of chemical reactions

The proposed project has two main goals. One goal is to explore the applicability of chemometric methods like principal component analysis (PCA) and artificial neural networks in solving problems in theoretical studies of chemical reactions. The aim is to extend the use of these methods from spectroscopy and analytical chemistry to some branches of physical and organic chemistry. The other goal is to study new chemometric methods like 3D-PCA (a generalization of traditional PCA) applicable to studies of sets of objects, whose properties are presented with several time-dependent parameters.