From Spectral Data To Chemical Knowledge

From Spectral Data To Chemical Knowledge

Its not just reaction monitoring…

When: Tue 7th November 2017

Where: University of Bath, Bath, UK

This cross disciplinary meeting focussed on the spectroscopic analysis of chemical processes, application of this data to advance chemical knowledge and the role of computers and automation.

Speakers explored the application of spectroscopic analysis to the kinetics of catalytic reactions, to automatic feedback loops for reaction optimisation and to predictive algorithms for process development and understanding. The meeting also considered how data could and should be shared, following FAIR principles (Findable, Accessible, Interoperable, Reusable) and looked at the implications of security of lab systems. Insights from the world of Astrophysics, where vast streams of spectroscopic data have to be rationalised, were shared.

The meeting was jointly organised by the RSC Molecular Spectroscopy Group, the RSC Chemical Information and Computer Applications Group (CICAG) and the Dial-a-Molecule EPSRC Grand Challenge

Speakers included

  • Julian Morris (CPACT) “Advances and Challenges in Process Analytical Technologies and Predictive Analytics in Process Development and Manufacturing
  • Yui Tateno (GSK) “A chemist’s journey into Operational Technology Security”
  • Mubina Mohammed and Graeme Clemens (AstraZeneca) “The use of automation for process development and understanding”
  • Jordi Bures (University of Manchester) “Modern kinetic analyses for catalytic reactions”
  • Jeremy Frey (University of Southampton) “GO FAIR, Go Far: Open data, Open science, Open innovation
  • Carole Mundell (University of Bath) “Spectral data management & analysis in astrophysics
  • Clemens Minnich (S-PACT) “Chemometrics – How to turn spectroscopic data into process knowledge”

All the presentations provoked a range of questions, providing plenty of food for thought for the 65 delegates!

Four of the presentations, together with a short meeting report, can be found at this link—meeting-report

If you are asked for a password, please use SD2CK_MSG

A highly relevant a vendor exhibition took place during the meeting,  enabling users and vendors to share their thoughts on current issues and solutions alike. Vendors include ACD/Labs, Mestrelabs, Mettler-Toledo, TGK, Keit and Advion. Unfortunately Magritek were unable to make it on the day.

We would like to thank the vendors and the Royal Society of Chemistry for sponsorship of this event.

Organising committee

Steve Coombes (AstraZeneca, MSG)

Ulrich Hintermair (University of Bath, D-a-M)

Catherine Lyall (University of Bath)

Jeremy Frey (University of Southampton, CICAG)

Gill Smith (D-a-M Network Co-ordinator)