原始衍射数据和重现性。

IF 2.3 2区 物理与天体物理 Q3 CHEMISTRY, PHYSICAL
Structural Dynamics-Us Pub Date : 2024-02-14 eCollection Date: 2024-01-01 DOI:10.1063/4.0000232
Loes M J Kroon-Batenburg, Matthew P Lightfoot, Natalie T Johnson, John R Helliwell
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引用次数: 0

摘要

近年来,用于保存原始衍射数据集的数字存储能力大幅提高。自然而然,现在就出现了保存这些原始衍射数据集(即实验衍射数据集)的好处和成本问题。我们介绍了从国际晶体学联盟(IUCr)数据委员会(JRH 直到最近一直担任该委员会主席)和 IUCrData 原始数据信函(LKB 是该信函的主编)的角度对全球结构化学(即化学晶体学)界进行的咨询。CCDC对引用原始衍射数据集的数字对象标识符的CSD存放情况进行了监测,提供了按探针(X射线、中子或电子)和按家庭实验室与中央设施划分的有趣统计数据。显然,我们可以更好地了解当前分析程序的可重复性。IUCr 期刊已更新了大分子晶体学需要原始数据的出版政策,即新晶体结构或新方法以及 wwPDB 沉积均应提供原始数据。在化学晶体学方面,IUCr 结构化学委员会尚未建议采取这种要求原始数据存档的步骤。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Raw diffraction data and reproducibility.

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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来源期刊
Structural Dynamics-Us
Structural Dynamics-Us CHEMISTRY, PHYSICALPHYSICS, ATOMIC, MOLECU-PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
CiteScore
5.50
自引率
3.60%
发文量
24
审稿时长
16 weeks
期刊介绍: Structural Dynamics focuses on the recent developments in experimental and theoretical methods and techniques that allow a visualization of the electronic and geometric structural changes in real time of chemical, biological, and condensed-matter systems. The community of scientists and engineers working on structural dynamics in such diverse systems often use similar instrumentation and methods. The journal welcomes articles dealing with fundamental problems of electronic and structural dynamics that are tackled by new methods, such as: Time-resolved X-ray and electron diffraction and scattering, Coherent diffractive imaging, Time-resolved X-ray spectroscopies (absorption, emission, resonant inelastic scattering, etc.), Time-resolved electron energy loss spectroscopy (EELS) and electron microscopy, Time-resolved photoelectron spectroscopies (UPS, XPS, ARPES, etc.), Multidimensional spectroscopies in the infrared, the visible and the ultraviolet, Nonlinear spectroscopies in the VUV, the soft and the hard X-ray domains, Theory and computational methods and algorithms for the analysis and description of structuraldynamics and their associated experimental signals. These new methods are enabled by new instrumentation, such as: X-ray free electron lasers, which provide flux, coherence, and time resolution, New sources of ultrashort electron pulses, New sources of ultrashort vacuum ultraviolet (VUV) to hard X-ray pulses, such as high-harmonic generation (HHG) sources or plasma-based sources, New sources of ultrashort infrared and terahertz (THz) radiation, New detectors for X-rays and electrons, New sample handling and delivery schemes, New computational capabilities.
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