Tablets in the lab: enabling the flow of chemical synthesis data into a chemistry repository

Coles, Simon J., Whitby, Richard J., Day, A., Willoughby, Cerys, Tkachenko, V., Frey, Jeremy G. and Williams, A.J. (2013) Tablets in the lab: enabling the flow of chemical synthesis data into a chemistry repository. American Chemical Society. Abstracts of Papers (at the National Meeting).

Abstract

Structures, syntheses and spectra, together with a myriad of other properties are measured in chemistry laboratories around the world - and in an escalating number. Increasingly, these data are captured and stored in electronic formats making them amenable to data sharing and searching.

The Electronic Laboratory Notebook (ELN) is the new data capture of choice for many organizations, primarily utilized with the intention of securing intellectual property protection and providing improved searching and access to the data across an organisation. For several years we have been developing an ELN system, LabTrove, that not only enables this capture and curation but also provides a platform to share the information - in a selective way, as an aid to formal publication or openly on the web. We are entering a new era in terms of the willingness to share data with other scientists, generally termed ³Open Data² and are only just beginning to understand the new science that this behaviour can promote.

Unfortunately there is a significant bottleneck in this process - that is the physical capture of this information in the laboratory. Native capture of electronic in the synthesis lab has always been a challenge and a compromise for traditional desktop or laptop computers, however the pervasive, non cumbersome nature and simple interactivity of tablet computers has a very real potential to be adopted by chemists in the lab.

Working with the Dial-a-Molecule initiative, we report on an ELN environment amenable to the capture of synthetic chemistry procedures and associated data - that is a system where a synthesis experiment can be planned on the office computer and then actions and observations recorded in the lab on a tablet. This ELN ecosystem has now also been integrated with the publicly accessible resources of the Royal Society of Chemistry (ChemSpider and ChemSpider SyntheticPages) in order to publish the data and provide access to the chemistry community.

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Contributors

Author: Simon J. Coles

Author: Richard J. Whitby

Author: Cerys Willoughby

Author: Jeremy G. Frey

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