Design of grid computing infrastructure to aid second harmonic generation studies at the liquid/air interface

Robinson, Jamie M, Frey, Jeremy G, Danos, Lefteris and Fu, Honchen (2004) Design of grid computing infrastructure to aid second harmonic generation studies at the liquid/air interface. Chemical Physics: Perspectives and Prospects for the Future, Paris, France. 04 - 07 Jul 2004.

Abstract

Interfacial Second Harmonic Generation can be used to study surface orientation and aggregation properties of molecules with respect to concentration. A study of the laser dye Rhodamine 6G at the air/water and oil/water interfaces probed the orientation of the dye molecules as a function of the bulk dye concentration and revealed the formation of surface aggregates at higher concentration. This study was used to aid the design of a grid computing service to enable the collection of quality data in an efficient fashion, thus enabling a scale up to high-throughput or parallel operation.
Active involvement in the experiment revealed the requirement for a system that encompasses data throughout the laboratory process. This starts with the collection and storage of the raw data from the apparatus, and continues through the analysis, ending with the presentation in published works. The use of semantically rich techniques ensures that data can be exchanged between different programmes, helping to overcome the problems of file-type compatibility. The flexibility of the analysis path in the work results in traditional relational databases being inappropriate, so a more flexible data storage scheme was found using RDF. By using Publish and Subscribe technologies we are able to provide remote real-time monitoring of laboratory events. This allows for the detection of errors without being present during data collection.

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Contributors

Author: Jeremy G Frey

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