Smart Labs

The current project include (a) the Semantic Electronic Laboratory Notebook (ELN) most useful for recording laboratory synthetic organic chemistry investigations (for the early stages of this project see for example the Smart Tea http://smarttea.org  & http://www.it-innovation.soton.ac.uk/projects/more-tea/ web site) and (b) the more general and flexible Laboratory Blog Book (http://blogs.chem.soton.ac.uk/ ).  These two projects have been developed to explore the two limits of highly semantic and controlled vs. more free flow user generated semantics (http://eprints.soton.ac.uk/41795/) .

Many of the demonstrations have been based around the National Crystallography Service (NCS) as well as laser experiments and a synthetic chemistry laboratory, all in pursuit of smart interconnected chemical investigations.  This work has been extended to biological chemical laboratories, Physics experiments and part of the chemical biology labs at ISIS and Bangor.  New projects are starting that will apply this technology to Labs in Oxford, Reading and at STFC.

Some of these projects are run using the Blog as an individual notebook (usually secured to that users but an example run as an open notebook project is “Investigations into neutral drift” (http://blogs.chem.soton.ac.uk/neutral_drift). 

Almost all th eitems you see in the Lab Blog Book page are linked to other items in the notebook making this approach very powerful.

The Basic Technology Nanoscale X-Ray project using the same system for a collaborative blog with the blog secured to the research group and associates.  Others have followed an open science notebook (http://biolab.isis.rl.ac.uk/camerons_labblog/).

As well as recording the information generated by the researchers we also capture the information about the laboratory environment and generated from the lab equipment.  For example the temperature profile for the laser x-ray labs has been useful in tracj=king down issues with the laser performance and can be seen at  http://xray.phys.soton.ac.uk/laser_env (click through to see a day and click on the data icon to down load, for example on 2 May 2009 the link is  http://xray.phys.soton.ac.uk/data_pre.php?id=1763 ).

The work of the OREChem funded by Microsoft as a consortium between Cornel, Cambridge, Indiana, Southampton and Penn State, is being used to knit these various parts of the project together using ORE to provide a linking mechanism (for more details see the paper http://journal.webscience.org/112/2/websci09_submission_10.pdf )

References

Taylor, K., Essex, J.W., Frey, J.G., Mills, H.R., Hughes, G. and Zaluska, E., The semantic grid and chemistry: experiences with CombeChem. J. Web Semantics, 4 (2), 2006, 84-101.
http://dx.doi.org/doi:10.1016/j.websem.2006.03.003

Taylor, K.R., Gledhill, R.J., Essex, J.W., Frey, J.G., Harris, S.W. and De Roure, D.C., Bringing chemical data onto the semantic web. Journal of Chemical Information and Modeling, 46 (3), 2006, 939-952. http://dx.doi.org/doi:10.1021/ci050378m

Coles, S.J., Frey, J.G., Hursthouse, M.B., Light, M.E., Milsted, A.J., Carr, L.A., De Roure, D.C., Gutteridge, C.J., et al., An e-science environment for Service Crystallography - from submission to dissemination. Journal of Chemical Information and Modeling, 46 (3), 2006, 1006-1016. http://dx.doi.org/doi:10.1021/ci050362w.

Mansson, R.A., Frey, J.G., Essex, J.W. and Welsh, A.H., Prediction of properties from simulations: A re-examination with modern statistical methods. Journal of Chemical Information and Modeling, 45 (6), 2005, 1791-1803. http://dx.doi.org/doi:10.1021/ci050056i

Rousay, E.R., Fu, H.C., Robinson, J.M., Essex, J.W. and Frey, J.G., Grid-based dynamic electronic publication: A case study using combined experiment and simulation studies of crown ethers at the air/water interface. Philos. Trans. R. Soc. London, A, 363 (1833), 2005, 2075-2095.

Welsh, A.H., Mansson, R.A., Frey, J.G. and Danos, L., Statistical analysis of second harmonic generation experiments: a phenomenological model. Chemometrics and Intelligent Laboratory Systems, 75 (1), 2005, 45-54.

Hughes, G., Mills, H., De Roure, D.C., Frey, J.G., Moreau, L., Schraefel, M.C., Smith, G. and Zaluska, E., The Semantic Smart Laboratory: A system for supporting the chemical eScientist. Organic & Biomolecular Chemistry, 2 (22), 2004, 3284-3293.

Frey, J.G., Bradley, M., Essex, J.W., Hursthouse, M.B., Lewis, S.M., Luck, M.M., Moreau, L., De Roure, D.C., et al., Combinatorial chemistry and the Grid, In: Berman, F., Hey, A.J.G. and Fox, G.C. ed. Grid computing: making the global infrastructure a reality, John Wiley & Sons Ltd., 2003, 945-962.

Frey, J.G., De Roure, D.C., Taylor, K., Essex, J., Mills, H. and Zaluska, E., CombeChem: A Case Study in Provenance and Annotation using the Semantic Web. Provenance and Annotation of Data, International Provenance and Annotation Workshop, IPAW 2006, 2006, 288.
http://www.springer.com/uk/home/generic/search/results?SGWID=3-40109-22-173681711-0

Heery, R., Duke, M., Day, M., Lyon, L., Coles, S., Frey, J.G., Hursthouse, M., Carr, L., et al., Integrating research data into the publication workflow: eBank experience. PV-2004: Ensuring the Long-Term Preservation and Adding Value to the Scientific and Technical Data, European Space Agency, 2004, 135-142.

Schraefel, m.c., Hughes, G., Mills, H., Smith, G., Payne, T. and Frey, J.G., Breaking the Book: Translating the Chemistry Lab Book into a Pervasive Computing Lab Environment. CHI 2004, ACM Press, 2004.