FT-IR spectrometric analysis of chemicals, natural, synthetic and polymeric materials using the mid- and far-IR range, IR-microscopic mapping with ATR, reflectance and transmission modes. Development and validation of task-oriented/tailored semiquantitative or quantitative IR-analysis methods. Application of chemometric methods (discriminant analysis (DA), PCA, PLS, etc), reference spectral database creation. We have methods for quantifying the components of paints (pigments and binders), fillers (kaolinite and CaCO₃) in the papers and classifying textile fibres using ATR-FT-IR and reflectance-FT-IR with PLS and DA data analysis. 

Acidity and basicity measurements of molecules and liquids. We can measure the pK_a values of molecules in several solvents and unified pH values (pH_abs values) of a diverse variety of liquids. Acid-base interactions are often influential and in numerous cases critical to reactions and processes (catalysis, extraction, flotation, etc). Thus, knowledge about acidity is very important for a better mechanistic understanding of reactions and processes and reduces the need for trial and error methods. We are interested in joining a consortium to develop any processes where acid-base interactions can be of importance. 

Measurement quality assurance – validation of measurement methods, establishing traceability of the obtained values and estimating their measurement uncertainty, organising interlaboratory comparisons – to assure and evaluate the accuracy of the parameters/quantities that are not straightforward to evaluate. For example, acidities and basicities in non-standard situations, receptor-ion binding, partition and distribution coefficients and ionisation efficiencies in mass spectrometry. The rigorous quality assurance that we apply in our core competence works can be extended to other (external) methodologies to correctly evaluate measurement uncertainty and/or optimize the experimental design for the best accuracy. 

Competence and resources for prediction of acid-base properties (pK_a) and lipophilicities (logP_o/w) in cases when an experimental determination is inconclusive or impossible. Predictions may be based on related experimental data, purely computational values, or a lucrative combination of the two. Such possibilities can conserve time and laboratory resources infrequent cases when approximate knowledge of the value is sufficient for planning the experiment, or estimated value is good enough for the purpose. The used approaches include a multitude of computational methods implemented in Turbomole and Gaussian software, COSMO-RS method for calculations of liquid-state properties, access to a powerful computer cluster, as well as advanced statistical methods (e.g. PCA, Random Forest) for creating and validating predictive models. 

Dissemination of knowledge to the widest possible audience via massive open online courses (MOOCs), international study programmes and databases. We right now have two MOOCs in operation and one in development. Our group is the main force behind running two international master’s programmes: Excellence in Analytical Chemistry (EACH) and Applied Measurement Science (AMS). We have created several databases of physico-chemical data. 

Expertise in reviewing previously published research works, studies, and patents related to analytical chemistry. Based on these reviews we can produce a critical evaluation of the topic in question.