Spek Anthony L
Crystal and Structural Chemistry, Bijvoet Center for Biomolecular Research, Utrecht University, Padualaan 8, 3584CH Utrecht, The Netherlands.
Acta Crystallogr E Crystallogr Commun. 2020 Jan 1;76(Pt 1):1-11. doi: 10.1107/S2056989019016244.
Authors of a paper that includes a new crystal-structure determination are expected to not only report the structural results of inter-est and their inter-pretation, but are also expected to archive in computer-readable CIF format the experimental data on which the crystal-structure analysis is based. Additionally, an IUCr/ validation report will be required for the review of a submitted paper. Such a validation report, automatically created from the deposited CIF file, lists as ALERTS not only potential errors or unusual findings, but also suggestions for improvement along with inter-esting information on the structure at hand. Major ALERTS for issues are expected to have been acted on already before the submission for publication or discussed in the associated paper and/or commented on in the CIF file. In addition, referees, readers and users of the data should be able to make their own judgment and inter-pretation of the underlying experimental data or perform their own calculations with the archived data. All the above is consistent with the FAIR (findable, accessible, inter-operable, and reusable) initiative [Helliwell (2019 ▸). , 05430]. Validation can also be helpful for less experienced authors in pointing to and avoiding of crystal-structure determination and inter-pretation pitfalls. The IUCr web-based server provides such a validation report, based on data uploaded in CIF format. Alternatively, a locally installable version is available to be used iteratively during the structure-determination process. ALERTS come mostly as short single-line messages. There is also a short explanation of the ALERTS available through the IUCr web server or with the locally installed / version. This paper provides additional background information on the procedure and additional details for a number of ALERTS along with options for how to act on them.
一篇包含新晶体结构测定的论文的作者,不仅应报告感兴趣的结构结果及其解释,还应将晶体结构分析所依据的实验数据以计算机可读的CIF格式存档。此外,提交的论文评审需要一份IUCr/验证报告。这样一份从存入的CIF文件自动生成的验证报告,不仅将潜在错误或异常发现列为警示,还会给出改进建议以及有关手头结构的有趣信息。预计在提交发表之前,针对重大问题警示已经采取了行动,或者在相关论文中进行了讨论和/或在CIF文件中进行了注释。此外,数据的审稿人、读者和用户应该能够对基础实验数据做出自己的判断和解释,或者使用存档数据进行自己的计算。以上所有内容均与FAIR(可查找、可访问、可互操作和可重用)倡议一致[Helliwell(2019▸)。 ,05430]。验证对于经验不足的作者指出并避免晶体结构测定和解释中的陷阱也可能有所帮助。IUCr基于网络的服务器根据以CIF格式上传的数据提供这样一份验证报告。或者,可以使用本地可安装版本在结构测定过程中反复使用。警示大多以简短的单行消息形式呈现。通过IUCr网络服务器或本地安装的/版本也可以获得对警示的简短解释。本文提供了有关该程序的更多背景信息以及一些警示的更多详细信息,以及针对这些警示如何采取行动的选项。