Focus Area Definition
The aim of the area is to examine how the Lab of the Future could make the acquisition and sharing of high quality complete reaction and process data a low-overhead part of the synthesis workflow. It also looks at how intelligent automation can allow the chemist to be more productive.
At the Launch Meeting of Dial-a-Molecule an often repeated theme was that a key enabling step would be to collect and make available information on all reactions carried out (including failed reactions), not just those that make it into publications, or even thesis. The necessity for more complete information was also identified as a contributory factor in the common difficulty to repeat (or at least to require substantial re-optimisation of) literature reactions.
Data is thus at the heart of tackling the Dial-a-Molecule grand challenge, and collecting it at source is crucial. As there is little direct benefit to the individual researcher of making such data available it is essential that the collection and (controlled) distribution requires as little human input as possible.
Challenges and Goals
The major challenges were defined as (click to read more about each individual challenge):
- Electronic Laboratory Notebooks
- Automated and high throughput equipment for synthesis
- The intelligent fume cupboard
The challenges, current state-of-the-art, goals and pathways to achieving these goals are summarised in the roadmap below.
Significance to end users
- High quality reaction data should reduce time wasted doing unsuccessful reactions, or re-optimising others.
- More efficient use of time in the laboratory – greater productivity.
- Reduction of science administration (i.e. copy/ transcribe, etc) and better management.
- IP Protection/Patent situation improved.
- Better documentation of how we carry out science, and a more open attitude to data may avoid Climategate type controversies in the future.
- Alternative model for publication where supplementary material is replaced by access to original data.