Application of Advanced Chemometric Methods

The course will cover chemometrics applied to two main areas: Chemical
image analsis and quantiative structure-activity relationships (QSAR).

Within chemical image analysis there will be a focus on the following:
simple image analysis, fundamental radiometrics, fundamental
hyperspectral camera technology, 1D and 2D wavelet transforms for
compression and noise reduction, 2D Fourier transform for noise
reduction and extended multiplicative scatter correction (EMSC).

Within QSAR there will be a focus on the following: Standard
theoretical and empirical descriptors such as topological indices,
WHIM, 3D-Morse and molecular shape analysis. Of particular interest is
representation based on the Atoms in molecules (AIM) theory and
quantum similarity. In addition, more classical methods such as COMFA
and COMSIA will also be included.

After completion of the course, the candidate should:

- know theory, algorithms and use of selected methods within chemical image analysis.
-be able to practically operate a hyperspectral camera.
- Within QSAR: have knowledge about algorithms and what type of information can be extracted from different structure descriptors.
- have knowledge of software which make him/her able to apply the different descriptors and QSAR methods to concrete chemical problems.

Lectures and seminars will be arranged. Oral exam. English teaching by request.