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
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Having made the ?raw? data behind this publication available, the issue of the potential volatility of the data on the data grid should be considered. Making data available, which in the past was never available, even if there is the potential to change it, is surely an advance. With current practice the basic laboratory data, extensive simulation trajectories etc. are currently usually only available by directly contacting the authors. There can be no absolute certainty that the data will or can be provided. For example, it may not be accessible any more to the original researchers. Nor can the user be sure that the data has not been revised. The current implementation of publication@source does at least makes the data available to the reader and in areas of on going work a reader may wish to be alerted to corrections, new data and new results. An imperfect solution to the provision of the raw data is preferable to the continued de facto hiding of the data.

Never-the-less, to ensure that a reader is made aware of the version of the data used in the results presented in the paper, we propose a number of procedures. If feasible the different versions of the data should be held and linked separately. This may be difficult to arrange, as for example for the SHG experimental data that is being updated continuously from a live experiment, or if the quantity of data is very large and derived from many groups. In many cases it should be possible to provide sufficient summary statistics within the paper to allow the user to have a good idea if something has changed. As the provision of the raw data in an accessible form becomes the norm, then national and international archives will surely develop for the key items of data (for example we intend to make use of the BioSimGrid archive for the simulation data in the near future). The boundaries between the different domains of this data grid are thus expected to adapt as the community perspective on the value of different parts of the data change. The least valuable data will be retained only at the laboratory and the most valuable in purpose build archives; all of these will be linked via the data grid.

The problem of different versions of the paper being required for paper, online and interactive versions places an enhanced burden on all parts of the publication process; the authors, the referees and the publishers. Enhanced semantic tools will go some way to alleviate this burden but it will remain a difficulty; one that has been seen in the preparation of online teaching materials. The provision of the data may however make some aspects of the refereeing process much more efficient and indeed automatic, such is the intention with, for example, some of the crystal structure data.

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