Hughes Gareth, Mills Hugo, De Roure David, Frey Jeremy G, Moreau Luc, Schraefel M C, Smith Graham, Zaluska Ed
Electronics and Computer Science, University of Southampton, Southampton SO17 1BJ, UK.
Org Biomol Chem. 2004 Nov 21;2(22):3284-93. doi: 10.1039/B410075A. Epub 2004 Oct 18.
One goal of eScience is to enable the end-to-end publication of experiments and results. In the Combechem project we have developed an innovative human-centred system which captures the process of a chemistry experiment from plan to execution. The system comprises an electronic lab book replacement, which has been successfully trialled in a synthetic organic chemistry laboratory, and a flexible back-end storage system. Working closely with the users, we found that a light touch and a high degree of flexibility was required in the user interface. In this paper, we concentrate on the representation and storage of human-scale experiment metadata, introducing an ontology to describe the record of an experiment, and a storage system for the data from our lab book software. Just as the interfaces need to be flexible to cope with whatever a chemist wishes to record, so the back end solutions need to be similarly flexible to store any metadata that may be created. The storage system is based on Semantic Web technologies, such as RDF, and Web Services. It gives a much higher degree of flexibility to the type of metadata it can store, compared to the use of rigid relational databases.
电子科学的一个目标是实现实验和结果的端到端发布。在Combechem项目中，我们开发了一个创新的以人为本的系统，该系统记录了化学实验从计划到执行的过程。该系统包括一个电子实验记录簿替代品（已在一个有机合成化学实验室成功试用）和一个灵活的后端存储系统。通过与用户密切合作，我们发现用户界面需要轻量级操作和高度灵活性。在本文中，我们专注于人类尺度实验元数据的表示和存储，引入一种本体来描述实验记录，并介绍一个用于存储来自我们实验记录簿软件数据的存储系统。正如界面需要灵活以应对化学家希望记录的任何内容一样，后端解决方案也需要同样灵活，以存储可能创建的任何元数据。该存储系统基于语义网技术，如RDF和网络服务。与使用严格的关系数据库相比，它在存储元数据类型方面具有更高的灵活性。
