Focussing on revolutionizing the coatings industry with machine learning and artificial intelligence.Development and improvements of neural nets with small datasets.

Three main tasks:1) Software tool for supporting method development for lab chemists: ★ Described first step: gas phase description via ordinary differential equations ★ Wrote first version of software tool in python ★ working on next step (ongoing)2) Classification and anomaly detection ★ Developed machine learning algorithm for classification adapted to specific data ★ Developed a deterministic feature extraction method ★ working on a transparent algorithm to classify and detect anomalies3) Supporting data processing of new UV/vis detector ★ accelerated some existing algorithms of data processing ★ supported testing setup to calibrated instruments ★ finalizing product release (ongoing)

Main tasks:1) data acquisition ★ laid foundation for data reproducibility ★ highlighted benefit of an advanced baseline correction and wrote algorithm ★ identified existing limitations and overcame it with new propositions2) theoretical description: ★ found linear relationship between signal and substance amount ★ developed a theoretical description of differences in retention factors (separability of substances) ★ amended shortcomings in literature

Continuation and finalization of PhD topic

Development of a novel extension of a time-resolved spectroscopic method: Combination of UV circular dichroism and T-jump on a milisecond to second time scale in order to study Guanine quadruplexes (G4)The study of the thrombin binding aptamer (TBA-G4) and its related triplex structure (TBA-G3) revealed that it is highly unlikely that the latter is a folding intermediate of the former.A comparison of telomeric G4 (Tel21 and Tel22) in sodium solution showed no indication of a folding intermediate. An increase of sodium concentration revealed an accelaration of folding.Collaborations with DISCO/Soleil are promising and aim to perform UV time-resolved circular dichroism over a broad spectral range. This work is still ongoing.Studies on c-MYC have been performed an will be continued by my successor.

DFT calculations to evaluate frustrated Lewis pairs as hydrogenation catalysts (transition state calculations).Department: Material Physics & AnalyticsUnit: Molecular Modeling