High-throughput experimentation (HTE), miniaturisation and route prediction are transforming the productivity of organic synthesis. However, confirming and identifying the products of reactions still relies on human interpretation of spectroscopy data such as NMR spectra. This will soon become the bottleneck in the discovery and development without new approaches and new thinking.
This one-day meeting of talks and posters will focus on new approaches to analysing spectra from NMR, IR, Vibrational CD and other spectroscopy methods which have the potential to automatically confirm and identify proposed chemical structures. Topics include improvements in data processing, ab initio and machine-learning based spectral prediction, structure verification (ASV) and structure elucidation. It will be of interest to scientists from academia and industry in the fields of spectroscopy, software and automation.
This one-day meeting of talks and posters will focus on new approaches to analysing spectra from NMR, IR, Vibrational CD and other spectroscopy methods which have the potential to automatically confirm and identify proposed chemical structures. Topics include improvements in data processing, ab initio and machine-learning based spectral prediction, structure verification (ASV) and structure elucidation. It will be of interest to scientists from academia and industry in the fields of spectroscopy, software and automation.
