An e-science environment for Service Crystallography - from submission to dissemination
An e-science environment for Service Crystallography - from submission to dissemination
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DOI：
10.1021/ci050362w
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发表时间：
2006-05-01
影响因子：
5.6
通讯作者：
Day, Michael
中科院分区：
文献类型：
--
作者：
Coles, Simon J.;Frey, Jeremy G.;Day, Michael
英国国家结晶学服务机构(NCS)已经开发了一个原型电子科学基础设施，用于提供从样品接收到结果发布的小分子结晶学服务。这份文件概述了这项服务的两个方面：(A)使用户能够为开展实验作出贡献；(B)为实验结果的存档和传播提供一条有效途径。通过安全的网格基础设施可以使用NCS的设施和专业知识以及提交样品的机制，该基础设施可以无缝地提供即时反馈，并能够远程监控和指导衍射实验，并将衍射数据转移到安全可访问的位置。在实验过程中产生的所有数据和结果的发布，从处理的数据到分析的结构，然后通过开放访问数据储存库实现。该存储库通过已建立的数字图书馆协议发布其内容，这些协议使收割机和聚合器服务能够使数据可搜索和访问。
The U. K. National Crystallography Service (NCS) has developed a prototype e-science infrastructure for the provision of a small molecule crystallography service from sample receipt to results dissemination. This paper outlines the two strands of this service, which ( a) enable a user to contribute in the conduction of an experiment and (b) provide an effective route for the archival and dissemination of the arising results. Access to use the NCS facilities and expertise and a mechanism to submit samples is granted through a secure Grid infrastructure, which seamlessly provides instantaneous feedback and the ability to remotely monitor and guide diffraction experiments and stage the diffraction data to a securely accessible location. Publication of all the data and results generated during the course of the experiment, from processed data to analyzed structures, is then enabled by means of an open access data repository. The repository publishes its content through established digital libraries' protocols, which enable harvester and aggregator services to make the data searchable and accessible.