I will present selected examples of our efforts in the use of NMR for the analysis of the kinetics and mechanism of processes catalysed by Lewis / Bronsted acids and bases, by transition metals, and by halide ions. The examples are chosen to give an overview of our the development…
NMR is a highly informative analytical technique, which can provide detailed structural information as well as quantitative information on mixtures in a non-invasive way. Its use in reaction monitoring often provides crucial insights. The advent of benchtop NMR spectrometers has paved the way to real-time monitoring through flow NMR, which…
We present our next generation machine learning system, IMPRESSION-G2, capable of predicting NMR parameters including chemical shifts and scalar coupling constants for a range of common non-metallic NMR active nuclei. Based on a neural network architecture, and trained on a dataset of DFT-predicted parameters for >10,000 3D chemical structures (>500,000…
