Some of the experiences of the CombeChem e-Science project in relation to both automation and the need for semantics in combining modern computer science techniques and chemistry are discussed. In particular the aspects of the smart laboratory, large scale data handling and the way this impacts on the necessary database technology are discussed. In addition some of the ways in which the grid can enable greater user interaction with services such as the National Crystallography Service and improve the dissemination of the resulting data via the e-Bank approach are presented.

The paper will illustrate the ?CombeChem Project? experience of supporting the chemical data lifecycle, from inception in the laboratory to organization of the data from the chemical literature. The paper will follow the different parts of the data lifecycle, beginning with a discussion of how the laboratory data could (or should) be recorded, and enriched with appropriate metadata, so as to ensure that curated data can be understood within its original context when subsequently accessed, as it is generated (the ideal of ?Autonomic Annotation@Source?). Intrinsic to our argument is the recording of the context as well as the data, and maintaining access to the data in the most flexible form for potential future re-use for purposes that are not recognised when the data was collected. This is likely to involve many routes to dissemination, with data and ideas being treated by parallel but linked methods, which will influence traditional approaches to publication and dissemination, giving rise to a Grid style access to the information working across several administrative domains summarized by the concept of ?Publication@Source?.

CombeChem Project Output