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Persistent URL http://purl.org/net/epubs/work/30088
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Record Id 30088
Title Simulation of Complex Materials: Database Design for Metadata
Abstract CCLRC is involved in the development of grid and data management tools for the Simulation of Complex Materials e-Science project [7]. The aim of the project is to bring together computer and computational scientists with the aim of exploiting these technologies for key current areas of materials science relating to: ? the development of combinatorial materials chemistry, with specific applications to catalysis and ceramics ? the prediction of polymorphs of organic-pharmaceutical compounds and their properties Currently scientific data is distributed across a multitude of sites and systems. Scientists have only very limited support in accessing, managing and transferring their data or indeed in identifying new data resources. In a true Grid environment it is essential to ease many of these processes and the aim of the project is to help with automating many of these tasks. Our first step for the material scientists is to manage the data they produce in the areas of polymorph prediction and combinatorial methods. Currently they have no formal methods for storing and accessing the numerous files created running the applications they use. Data management will be provided by a new database to store metadata (interdisciplinary information about scientific studies) and data produced through running simulation codes. The data will eventually be mined to search for patterns in the data to enable a greater understanding of the science, for example, polymorph prediction of crystal structures. Access to the database will be provided by the CCLRC Data Portal. The portal will allow the metadata to be searched across a number of databases from different facilities such as the ISIS facility at Rutherford Appleton Laboratory. In this paper we focus on the data management area of the project, specifically, the design of the new relational database for metadata. Major considerations include the generic model that will be used to transport scientific metadata from the database to the Data Portal [5]. The database structure must map to this generic model. Later, more tables will be added to the database to allow storage of data specific to material science paving the way for more specialised searches and data mining algorithms.
Organisation CCLRC , ESC , ESC-DMG , ESC-DBS
Keywords Data Management , Metadata , Database Design , Portal , Material Science
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Language English (EN)
Type Details URI(s) Local file(s) Year
Presentation Presented at All Hands Meeting 2003, Nottingham, England, 4-8 Sep 2003. e-materialsdatabase.pdf 2003