The interoperability of crystallographic data and databases

IF 2.9 2区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY
IUCrJ Pub Date : 2024-01-01 DOI:10.1107/S2052252523010424
Alice Brink , Ian Bruno , John R. Helliwell , Brian McMahon , P. Lightfoot (Editor)
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引用次数: 0

Abstract

Interoperability of scientific data within crystallography has been achieved to a high level by the adoption of standard exchange formats and protocols. Extending such interoperability across other disciplines is a goal of the International Science Council Committee CODATA, to which the IUCr has been a leading contributor. Our article combines a description of the importance of interoperability for addressing grand challenges with a desire to stimulate the crystallographic community to continue exploring this topic.

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.

晶体学数据和数据库的互操作性。
晶体学数据与其他学科的互操作性对于计算机时代以结构为基础的科学的顺利和快速发展至关重要。在晶体学和密切相关的学科领域,通过数据库、出版商、仪器供应商、实验设施和软件作者采用共同的信息交换协议,已经在很大程度上遵循了公认的 FAIR 原则(即数据可查找、可访问、可互操作和可重复使用)。在这些领域取得成功的推动下,国际大学理事会与 CODATA(国际科学理事会数据委 员会)密切合作,帮助后者致力于学科数据的跨领域整合。国际大学理事会特别强调需要制定与数据质量和完整性有关的标准,作为 FAIR 数据环境的补充。这可以确保数据的确定性和可重用性,进而有助于跨领域的互操作性。IUCr 2023 大会期间举行的一场小型研讨会提供了晶体学内外数据互操作性的最新调查,并通过广泛的实例进行了阐述。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
IUCrJ
IUCrJ CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY
CiteScore
7.50
自引率
5.10%
发文量
95
审稿时长
10 weeks
期刊介绍: IUCrJ is a new fully open-access peer-reviewed journal from the International Union of Crystallography (IUCr). The journal will publish high-profile articles on all aspects of the sciences and technologies supported by the IUCr via its commissions, including emerging fields where structural results underpin the science reported in the article. Our aim is to make IUCrJ the natural home for high-quality structural science results. Chemists, biologists, physicists and material scientists will be actively encouraged to report their structural studies in IUCrJ.
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