W0233

The great sensitivity of current CCD X-ray detectors and the availability of highly organised structure determination software packages facilitate rapid X-ray structure determination. The ever increasing demand from the synthesis labs for characterisation support is proving to be a challenge, but this can also be viewed as an opportunity – to accumulate structural knowledge at a pace greater than ever before. We are attempting to meet this challenge and take the opportunity provided with both hands. We have put in place procedures and equipment to provide a fully automated capability – from mounted crystal to validated and archived structure data with minimal operator intervention. The impact of this for structural Science will be two-fold. Characterisation studies will become even faster and inexpensive, providing further valuable support for chemical structure-property studies, but with reduced operator overload. At the same time, the increasing volume of available structural data will offer more scope for increasing our structure-property knowledge. However, high throughput data gathering then requires automated help in the sifting and assessment processes. In our lab we are focussing some of our work on the latter area. In a Chemistry, Computer Science and Statistics collaborative project, Comb-e-Chem, we are exploring the feasibility of an e-Science approach to provide an integrated, GRID-enabled, Chemical Structure and Property Environment, incorporating our high-throughput structure determination and some associated high-throughput property measurement capability, with distributed structure and property calculations and databasing. As an example of this approach, we are developing new software to search for patterns in crystal structures, with a view to learning more about crystal structure assembly, polymorphism and related topics.