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The University of Southampton
Chemistry

Research project: Frey: End-to-End Digital Support for Chemical Research e-Science Project

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The objective of the e-Science research is to use modern software to facilitate each step of the way we undertake chemical investigations. In demonstrating the effectiveness of digital support for experimentation we are challenging the chemistry community to make use of the newly emerging semantic computer science technologies to improve efficiency and facilitate new science for example by enabling much wider correlation of information. Progress in this area has been considerably enhanced, having obtained the award of one of the first e-Science grants, and the only one to be led by a practicing experimental chemist (as opposed to a computer scientist or computational chemist).

Recently I have been able to take these ideas forward in the context of the explosion of data from combinatorial & high-throughput chemical techniques. In the CombeChem project we have shown how the growth in the power of modern computing, together with new software techniques, make an essential contribution to meeting the demands of dealing with the exponential growth in data. It allows the data to be combined with the appropriate metadata and to be made available in a verifiable and auditable manner. The demonstrations have been based around the National Crystallography Service (NCS) laser experiments and a synthetic chemistry laboratory, all in pursuit of smart interconnected chemical investigations. This approach has resulted in demonstrations of digitally aided design of experiments, and integrated data generation with properly designed human-computer interactions for both collection and analysis of the data. These developments have involved considerable work in computer science and adapting concepts and processes to the needs of chemists and vice versa.

The CombeChem and e-Bank projects have already made a huge impact on the worldwide crystallography community (our chosen initial demonstrator area) through ‘instruments on the Grid’ and dissemination of data (as exemplified by the success of the e-Bank project). Similarly, my major interest in the usability of the computer systems means we have been very concerned with the human-computer interface, particularly for use directly in the laboratory. This has been a significant focus of our work on the Smart Laboratory Electronic Notebook.

Related research groups

Computational Systems Chemistry
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