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 .3

The relationships between the steps in the analysis are described using RDF expressions. At a higher level the predicates and vocabularies used to describe the analysis process are defined in the ontology. The process, which is referred to as the OntoProcess, is implemented using OWL (W3C Web ontology Language), with a hierarchy structure as shown in Figure 1.



Figure 1. Class hierarchy of OntoAnalysis ontology used to describe the specified steps in the linear data analysis chain. The grey background classes are essential to describe the analysis process.

As described above the user can follow a chain of analysis pulling back data from the relevant and distributed databases. While producing the data models it became clear that while a traditional relational database was a useful concept for systems that produce similar data over a long period but it was not ideal for rapidly evolving experiments; the effort to continually change the relational database structure overwhelmed the advantages. Never-the-less, we did not wish to lose the advantages of ensuring data was maintained and accessible provide by a database (and associated managements systems). This led to the development of the RDF based approach outlined above. The current system uses a relational database to store the raw data out of the laser experiments, together with considerable metadata about the experiment. All the subsequent analysis and tracking is driven from a RDF description.


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