Intertek ASG Laboratory, Manchester, UK

Case Study:

Chiral Catalysis - Fine Chemicals

A major fine chemicals customer of Intertek ASG laboratory is using a portfolio of proprietary technology to perform enantioselective catalysis reactions on a variety of compounds. This technology has only been available for the last few years. A multi-disciplinary team of analytical, computational and process development chemists was set up to better understand the process. The catalytic systems were characterised using a variety of analytical techniques. These analytical results could then be compared with high-level ab-initio DFT modelling calculations, allowing prediction for virtual, previously untested, systems.

In parallel, data from experimental reactions were collated into a data and molecular database. Knowledge is being extracted from both single reactions and reaction profiles in the database, to better understand these systems.

By gaining a complete view of all the experimental data, it has been possible to identify opportunities for new catalyst systems that had not been previously been studied. All  this is moving towards a wholistic informatics system, containing, experimental, analytical and computational results and is leading to a tool with predictive capabilities.