Grid-based dynamic electronic publication: A case study using combined experiment and simulation studies of crown ethers at the air/water interface.
Esther R Rousay, Hongchen Fu, Jamie M Robinson, Jeremy G Frey, Jonathan W Essex
School of Chemistry, University of Southampton,
Highfield, Southampton, SO17 1BJ, UK

Abstract The Publication@Source Paradigm and Challenges Body Molecular Dynamics Simulations Comparisons and Conclusions Acknowledgements Appendix:The TriScapeRDF browser References Glossary Search
Introduction Introduction .2 Introduction .3 Introduction .4 Implementation of Publication@Source Implementation of Publication@Source .2 Implementation of Publication@Source .3 Implementation of Publication@Source .4

Implementation of Publication@Source

As an example, this paper focuses on experiments on the behaviour of a crown ether at the air/water interface. It demonstrates the dissemination of the experimental data from second harmonic generation (SHG) experiments, together with the molecular simulation data and results used in the analysis of the experimental data. As the reported work is very much in progress it is even more essential that the provenance of both the experimental data and simulation data be provided. A demonstration version of the dynamic electronic paper has a similar content to the paper version but differs from a static, though searchable, electronic version in that it is linked to various distributed resources related to the paper, ultimately for example drawing on the live database holding the experimental data.

The presentation of the results of a data analysis can be even more involved than providing access to the original data. The workflow is usually decomposed into many steps and each step depends on results from previous steps. This multi-step decomposition of process is not unique and depends on chemist?s background, experiences and the available computing resources, and varies rapidly as new techniques are developed and tested. In the e-science environment, we use a service-oriented approach to perform the analysis, namely, in each step we use a web/grid service to fulfil an operation such as retrieving data from database, or averaging the raw data retrieved. These services can be accessed transparently using their WSDL11 or GWSDL12 description and be discovered via UDDI13 or a similar grid information service14. The recently proposed WSRF standard supplies a unified framework for web services and grid services15.

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