Research group Anneli Kruve group

Quantification is crucial in all branches of analytical chemistry: environmental analysis, metabolomics, and monitoring food contaminants. The method of choice often is mass spectrometry, which guarantees low detection limits and high selectivity. However, targeted analysis is often tedious and limited in their coverage as standards are needed to evaluate the vast differences in ionization efficiencies of different compounds in the electrospray ionization source.

The non-targeted analysis with mass spectrometry has been developed to allow detection of contaminants, metabolites, etc. without the use of standard compounds. Still, the lack of quantitative information remains one of the major bottlenecks in non-targeted metabolomics. We develop novel strategies for non-targeted quantification using conventional LC-MS and machine learning approaches.

We apply these methods to obtain quantitative results in a number of applications from emerging contaminants in water to metabolites in cell cultures.