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原始衍射数据和可重现性数据

Loes M J Kroon-Batenburg¹, Matthew P Lightfoot², Natalie T Johnson²

¹Crystal and Structural Chemistry, Bijvoet Center for Biomolecular Research, Utrecht University, Universiteitsweg 99, 3584 CG Utrecht, The Netherlands.

Structural dynamics (Melville, N.Y.)

|February 16, 2024

概括

保存原始衍射数据为理解结构化学中的可重复性提供了好处. 虽然宏分子结晶学现在需要原始数据的可用性,但化学结晶学尚未采用这一政策.

科学领域:

晶体学晶体学是指结晶学.
数据科学数据科学数据科学
结构化学结构化学

背景情况:

数字存储扩展使得原始衍射数据集的托管成为可能.
结构化学界正在考虑保存实验衍射数据的好处和成本.

研究的目的:

咨询全球结构化学界关于原始衍射数据的保存.
根据探头和设施类型分析原始衍射数据集沉积的统计数据.

主要方法:

与国际结晶学联盟 (IUCr) 数据委员会和IUCrData原始数据信件倡议进行商.
监测剑桥晶体数据中心 (CCDC) 沉积物,引用原始衍射数据集DOI.
审查更新的IUCr期刊出版政策.

主要成果:

现在,IUCr期刊要求对宏分子结晶学出版物提供原始数据.
化学晶体学尚未被IUCr结构化学委员会推作为强制性原始数据存档.
CCDC数据揭示了X射线,中子和电子探针的原始数据沉积统计数据,以及家庭实验室与中央设施的数据.

结论:

可以更好地理解当前分析程序的可重复性.
对于大分子与化学晶体学中的原始数据存档存在不同的政策.

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