From Spectral Data To Chemical Knowledge - Meeting Report

From Spectral Data To Chemical Knowledge

Its not just reaction monitoring...

Tue 7^th Nov, University of Bath, Bath, UK

The Royal Society of Chemistry's Molecular Spectroscopy Group (MSG) & Chemical Information and Computer Applications Group (CICAG) and the Dial-a-Molecule EPSRC Grand Challenge Network brought together around 70 delegates to review and discuss where we are currently in our ability to turn the analytical and spectral data we acquire into a deeper understanding of the chemical processes. Further discussions were held during the coffee breaks and over lunch with the vendors who kindly sponsored the meeting, including representatives from ACD/Labs, Mestrelabs, Mettler-Toledo, TgK Scientific, Keit Spectrometers, Magritek and Advion.

The meeting was kicked off by an excellent talk from Jordi Bures (University of Manchester), giving us his insights into new methods to help quickly evaluate and optimize the performance of catalysts in the conjugated addition of C-nucleophiles and a novel data analysis method to elucidate the order of any reagent in a reaction. This was followed by an enlightening talk from Yui Tateno (GSK), outlining his journey into Operational Technology Security, a thought provoking and eye-opening introduction to cyber security, highlighting the very real threat this poses with real life examples and the impact they can have on a business. Our horizon was then expanded to a much greater degree by Stijn Wuyts & Nuria Jordana (University of Bath) detailing how they cope with analysing data on a galactic scale and the complexities that come with trying to handle data on a cosmic timescale and size, piecing together a galaxy's life through a combination of imaging and emission & absorption spectroscopy.

After lunch, we were treated to a review of all things PAT by Julian Morris (CPACT, University of Strathclyde), detailing the challenges for Data Analytics and the impact of process and product variability within pharmaceuticl development, including several case studies. The pharmaceutical theme was continued with a double act by Mubina Mohamed & Graeme Clemens (AstraZeneca) reviewing applications of flow chemistry for drug substance manufacture and the use of automation in the form of the Self-Optimising Flow Reactor (SOFR) to gain better process understanding. Jeremy Frey (University of Southampton & RSC CICAG) then took us on a journey into the FAIR guiding principles, ensuring that data should be Findable, Accessible, Interoperable, and Re-Usable, to address the fundamental requirements for the successful execution of Open Science. The meeting was concluded with a talk from Clemens Minnich (S-PACT), enlightening us on how chemometrics can be used to turn high-dimensional data into useful information, providing an overview of the chemometric approaches which can be utilised for the quantitative analysis of spectra.

The organising committee would like to thank all the speakers, Ulrich Hintermair, Catherine Lyall and all the staff at the Dynamic Reaction Monitoring Facility for hosting us at the University of Bath and for such an excellent day. A number of the speakers have agreed to share their slides with the delegates as secure PDF's - see below.

Steve Coombes

Chairman, RSC MSG