CombeChem
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Introduction 2

At first glance it might seem that our applications are domain specific but the approach taken has produced generic applications and demonstrated that the software developed for one application can be re-used in another context, i.e., in university, and even in secondary (cf e-Malaria), education. In the interests of widespread applicability and use of our systems, we have made creative use of the Web and developing Grid, and of open source and free software, which has enabled us to deliver data and user-friendly tools, and we have consistently emphasised the importance of standards (e.g., InChI) and have been early adopters of such standards. Over its lifetime, the CombeChem project consistently increased its international visibility and reputation. Building on established expertise in Grid computing at IT Innovation, CombeChem led the world in adopting Web Services as its base platform from the earliest point in the programme, a position subsequently adopted by the wider UK e-Science community. CombeChem was the basis of the original Semantic Grid report and showed how to achieve full integration of laboratories and experimenters into an e-Science infrastructure based on pervasive and Semantic Grid technology, while leading the way in statistical analysis to maximise the benefits through rational design of experiments (DOE). Many phases of the knowledge cycle were explored in CombeChem, from user interaction with Grid-enabled high-throughput analysis, fed by smart laboratories (notebooks and monitoring), together with modern statistical design and analysis, to utilization of semantic techniques to accumulate and disperse the chemical information efficiently. Highlights of these investigations are presented in the following text with more details available on the project web site.