Chemometrics (Mitac 3)

Organisation profile:The two main topics of the research unit are: - Method development and application of surface, micro and trace analytical methods; - Development and application of multivariate statistical methods for the processing of chemical data (chemometrics). Method development within analytical chemistry deals with techniques that use X-rays, electrons or ions for excitation and/or detection: x-ray fluorescence spectrometry (XRF), electron microscopy (SEM-EDX, EPXMA), secondary ion mass spectrometry (SIMS) and spark source mass spectrometry (SSMS). For the X-ray and electron based techniques use of Monte Carlo simulation is an important aspect. The applications mainly deal with materials analysis and industrial research. The research in chemometrics is focused on the development of robust, multivariate techniques for the modelling of chemical datasets (calibration, prediction). The aim is to develop and evaluate methods that perform superior in the presence of outliers, missing and non-normal distributed data. Also the estimate of the prediction error is an important aspect of this research.

Keywords:ANALYTICAL CHEMISTRY, CHEMOMETRICS, MASS SPECTROMETRY, X-RAY FLUORESCENCE (XRF), ELECTRON MICROSCOPY, ROBUST STATISTICS, MONTE CARLO SIMULATIONS

Disciplines:Applied mathematics in specific fields, Statistics and numerical methods, Analytical chemistry, Pharmaceutical analysis and quality assurance