Loes M J Kroon-Batenburg, Matthew P Lightfoot, Natalie T Johnson, John R Helliwell
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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.
Structural Dynamics-UsCHEMISTRY, 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.