In recent years, there has been a major expansion in digital storage capability for hosting raw diffraction datasets. Naturally, the question has now arisen as to the benefits and costs for the preservation of such raw, i.e., experimental diffraction datasets. We describe the consultations made of the global structural chemistry, i.e., chemical crystallography community from the points of view of the International Union of Crystallography (IUCr) Committee on Data, of which JRH was the Chair until very recently, and the IUCrData Raw Data Letters initiative, for which LKB is the Main Editor. The monitoring by the CCDC of CSD depositions which cite the digital object identifiers of raw diffraction datasets provides interesting statistics by probe (x-ray, neutron, or electron) and by home lab vs central facility. Clearly, a better understanding of the reproducibility of current analysis procedures is at hand. Policies for publication requiring raw data have been updated in IUCr Journals for macromolecular crystallography, namely, that raw data should be made available for a new crystal structure or a new method as well as the wwPDB deposition. For chemical crystallography, such a step requiring raw data archiving has not yet been recommended by the IUCr Commission on Structural Chemistry.

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原始衍射数据和再现性

近年来，用于托管原始衍射数据集的数字存储能力有了重大扩展。当然，现在出现了关于保存此类原始实验衍射数据集的收益和成本的问题。我们从国际晶体学联盟 (IUCr) 数据委员会的角度描述了全球结构化学（即化学晶体学界）的磋商，JRH 直到最近才担任该委员会的主席，以及 IUCrData 原始数据快报LKB 是该倡议的主编。CCDC 对 CSD 证词的监控引用了原始衍射数据集的数字对象标识符，通过探测器（X 射线、中子或电子）以及家庭实验室与中央设施提供了有趣的统计数据。显然，对当前分析程序的再现性有了更好的了解。IUCr 大分子晶体学期刊更新了需要原始数据的出版政策，即新晶体结构或新方法以及 wwPDB 沉积应提供原始数据。对于化学晶体学，IUCr 结构化学委员会尚未推荐这种需要原始数据存档的步骤。