Computational chemists have secured funding from computing giant Microsoft to showcase how chemistry can benefit from open access data sharing on the internet. 

The two-year eChemistry pilot project represents ’a major test case’ for proposed new protocols for sharing scholarly information over the web, said Lee Dirks, director of scholarly communications at Microsoft Research. Microsoft’s support is also a boost for the small band of chemists keen to promote open access internet publishing. 

The public-private collaboration is one of many Microsoft projects to probe the potential of computing to advance scientific research, and bring back what they learn to improve the company’s product line, Dirks told Chemistry World. ’But chemistry is a discipline we’ve not typically worked in,’ he said. ’From everything I’ve heard, it’s not as progressive a field as, say, astronomy in use of the web’. 

Most chemical information on the web is published in closed journals and databases which guarantee high quality but also require a subscription to view. Pre-print servers, collaborative documents, open databases, video sites, online lab notebooks and blogs provide other ways of communicating research. Combining the lot offers the enticing prospect of a vast, free-to-access repository. This could transform the sharing of scientific research if the disparate data sources were machine-readable, so that a search engine could automatically gather data about a particular molecule from a crystal structure, a movie, an online lab book, and an archived article, for example. 

Radical change

The international standards required for this challenge are being developed by the Open Archives Initiative Object Reuse and Exchange Project (OAI-ORE), based at Cornell University, Ithaca, US. Their model protocols will be officially launched on 3 March at Johns Hopkins University in Maryland.   

The eChemistry project, Dirks explained, was chosen as an exemplar to show that the new standards are actually useful to scientists. Chemists and computer scientists at Cambridge and Southampton universities in the UK, and Indiana, Cornell, and Penn State in the US, will search and index existing online databases and print archives; and work out how best to record chemistry data captured in lab experiments. The results will be hosted by the US National Institutes of Health open access PubChem database and other repositories. 

’It will be a radical change from traditional static databases,’ said Peter Murray-Rust, an eChemistry participant and computational chemist based at Cambridge University.   

Dirks would not say how much cash Microsoft is giving to support the project, but he stressed that its discoveries would not be proprietary. ’Any search engine will benefit,’ he said. If the concepts and computing architecture did ease access to chemical information, there was potential for a third year of funding which could make the system more attractive to end-users. So far Microsoft Research has not talked to chemistry publishers about the project, Dirks said, but the company is broadly supportive of open access science. 

Richard Van Noorden 

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