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晶体学数据与数据库的互操作性。

The interoperability of crystallographic data and databases.

作者信息

Brink Alice, Bruno Ian, Helliwell John R, McMahon Brian

机构信息

Chemistry Department, University of the Free State, Nelson Mandela Drive, Bloemfontein, South Africa.

Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom.

出版信息

IUCrJ. 2024 Jan 1;11(Pt 1):9-15. doi: 10.1107/S2052252523010424.

Abstract

Interoperability of crystallographic data with other disciplines is essential for the smooth and rapid progress of structure-based science in the computer age. Within crystallography and closely related subject areas, there is already a high level of conformance to the generally accepted FAIR principles (that data be findable, accessible, interoperable and reusable) through the adoption of common information exchange protocols by databases, publishers, instrument vendors, experimental facilities and software authors. Driven by the success within these domains, the IUCr has worked closely with CODATA (the Committee on Data of the International Science Council) to help develop the latter's commitment to cross-domain integration of discipline-specific data. The IUCr has, in particular, emphasized the need for standards relating to data quality and completeness as an adjunct to the FAIR data landscape. This can ensure definitive reusable data, which in turn can aid interoperability across domains. A microsymposium at the IUCr 2023 Congress provided an up-to-date survey of data interoperability within and outside of crystallography, expounded using a broad range of examples.

摘要

在计算机时代,晶体学数据与其他学科的互操作性对于基于结构的科学的顺利快速发展至关重要。在晶体学及其密切相关的学科领域内,通过数据库、出版商、仪器供应商、实验设施和软件作者采用通用的信息交换协议,已经高度符合普遍接受的FAIR原则(即数据应是可查找、可访问、可互操作和可重用的)。在这些领域取得成功的推动下,国际晶体学联盟(IUCr)与数据委员会(国际科学理事会的数据委员会)密切合作,以帮助后者致力于特定学科数据的跨领域整合。特别是,IUCr强调了与数据质量和完整性相关的标准的必要性,作为FAIR数据格局的补充。这可以确保确定的可重用数据,进而有助于跨领域的互操作性。IUCr 2023年大会的一个微型研讨会提供了晶体学内外数据互操作性的最新概况,并通过广泛的例子进行了阐述。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/aa80/10833386/a9b2cb9c613a/m-11-00009-fig1.jpg

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