凝聚态物质研究、材料科学和生命科学中的许多研究课题利用晶体学方法来研究具有中子、X 射线和电子的晶体和非晶体物质。发表在《应用晶体学杂志》上的文章重点介绍了这些方法及其在识别结构和扩散控制的相变、结构-性能关系、缺陷、界面和表面的结构变化等方面的应用。仪器和晶体学仪器的发展、理论和解释、数值分析和其他相关主题也包括在内。该杂志是晶体学计算机程序信息的主要发表地。

The Journal of Applied Crystallography focuses on various research topics in condensed matter physics, materials science, and life sciences, utilizing crystallographic methods to study the effects of neutrons, X-rays, and electrons on crystalline and amorphous materials. Articles published in this journal emphasize the application of these methods in identifying structures, controlling phase transitions, exploring structure-property relationships, and investigating defects, interfaces, and surface structural changes. Additionally, the journal covers the development of instruments and crystallographic tools, theoretical interpretations, numerical analyses, and other related subjects. It serves as a primary platform for publishing information on crystallographic computer programs.

《Journal of Applied Crystallography》专注于凝聚态物质研究、材料科学和生命科学中的多个研究课题，这些课题利用晶体学方法研究中子、X 射线和电子对晶体和非晶体物质的影响。该期刊发表的文章重点介绍这些方法在识别结构、控制相变、研究结构-性能关系、缺陷、界面及表面结构变化等方面的应用。此外，期刊还涵盖了仪器和晶体学仪器的发展、理论与解释、数值分析及其他相关主题。该杂志是晶体学计算机程序信息的主要发表平台。

Journal of Applied Crystallography

A structure refinement method is described which does not use integrated neutron powder intensities, single or overlapping, but employs directly the profile intensities obtained from step-scanning measurements of the powder diagram. Nuclear as well as magnetic structures can be refined, the latter only when their magnetic unit cell is equal to, or a multiple of, the nuclear cell. The least-squares refinement procedure allows, with a simple code, the introduction of linear or quadratic constraints between the parameters.

H. M. Rietveld

J Appl Cryst

A profile refinement method for nuclear and magnetic structures

Three-dimensional electron diffraction (3D ED) has become an effective technique to determine the structures of submicrometre- (nanometre-)sized crystals. In this work, energy-filtered 3D ED was implemented using a post-column energy filter in both STEM mode and TEM mode [(S)TEM denoting (scanning) transmission electron microscope]. The setups for performing energy-filtered 3D ED on a Gatan imaging filter are described. The technique and protocol improve the accessibility of energy-filtered 3D ED post-column energy filters, which are available in many TEM laboratories. In addition, a crystal tracking method in STEM mode using high-angle annular dark-field imaging is proposed. This method enables the user to monitor the crystal position while collecting 3D ED data at the same time, allowing a larger tilt range without foregoing any diffraction frames or imposing extra electron dose. In order to compare the differences between energy-filtered and unfiltered 3D ED data sets, three well known crystallized inorganic samples have been studied in detail. For these samples, the final R 1 values improved by 10–30% for the energy-filtered data sets compared with the unfiltered data sets, and the structures became more chemically reasonable. Possible reasons for improvement are also discussed.

Taimin Yang

Hongyi Xu

Xiaodong Zou

Improving data quality for three-dimensional electron diffraction by a post-column energy filter and a new crystal tracking method

通过后列能量滤波器和新晶体追踪方法提高三维电子衍射的数据质量

In research on mesoscale structure and correlations, small-angle neutron scattering (SANS) is increasingly being employed to map fully three-dimensional distributions of scattered intensity at low momentum transfer. While traditionally SANS experiments and data analysis methods are designed to prioritize the determination of salient information in only one or two dimensions, the trend towards volumetric intensity mapping experiments calls for new software tools to assist with analyzing the resulting datasets. In this paper, we describe the development of a new software module, the GRASP Integrated 3D Plotter ( GRIP ). GRIP adds numerous features to GRASP , a widely used SANS analysis program that was written in MATLAB and developed at the Institut Laue–Langevin, France. The GRIP module provides multiple methods of three-dimensional SANS data visualization and new abilities to perform 1D and 2D cuts in various momentum-space coordinate systems, including reciprocal lattice units relevant for single-crystal studies. GRIP also includes the ability to fit diffraction peaks to a fully three-dimensional ellipsoidal Gaussian function to extract peak parameters including peak intensity, location and width, as well as a built-in calculator for estimating the resolution-deconvolved 3D coherence lengths in a sample. GRIP thus represents a significant addition to GRASP which extends the utility and application of SANS. Valuable advantages are provided, in particular, for `small-angle neutron diffraction' studies of mesoscale correlations in single crystals, such as those due to incommensurate magnetic spin textures like spirals and topological skyrmion lattices.

Paul M. Neves

Jonathan S. White

GRASP Integrated 3D Plotter: GRIP

《GRASP集成3D绘图仪》：《GRIP》

Bayesian analysis has been applied to polarized neutron reflectivity data. Reflectivity data from a magnetic TbCo thin-film structure were studied using a combination of a Monte Carlo Markov-chain algorithm, likelihood estimation and error modeling. By utilizing Bayesian analysis, it was possible to investigate the uniqueness of the solution beyond reconstructing the magnetic and structure parameters. The expedience of this approach has been demonstrated, as several probable reconstructions were found (the multimodality case) concerning the isotopic composition of the surface cover layer. Such multimodal reconstruction emphasizes the importance of rigorous data analysis instead of the direct data fitting approach, especially in the case of poor statistically conditioned data typical for neutron reflectivity experiments. This article presents details of the analysis and a discussion of multimodality.

P. S. Savchenkov

K. V. Nikolaev

V. I. Bodnarchuk

A. N. Pirogov

A. V. Belushkin

S. N. Yakunin

Multimodal reconstruction of TbCo thin-film structure with Bayesian analysis of polarized neutron reflectivity

多模态重构TbCo薄膜结构与偏振中子反射率的贝叶斯分析

The direct resynthesis of precursor from spent lithium-ion batteries (LIBs) via co-precipitation is a crucial step in closed-loop cathode recycling systems. However, design and operation strategies for producing high-purity precursors have not been comprehensively explored or optimized. Herein, we propose the optimization of co-precipitation during the recovery of spent LIBs to achieve impurity-free precursor resynthesis. By incorporating the thermodynamic equilibrium model of the leaching solution of spent LIBs into a population balance equation (PBE) model, we identified the operating ranges that prevented the formation of impurities. Bayesian optimization was employed within the screened operating ranges to determine the optimal operating conditions for minimizing both operation time and maximum particle size. This optimization was performed for both unseeded batch and semi-batch systems. The results demonstrate that the selection of an optimal semi-batch operation can reduce the operation time by 23.33% and increase the particle size by 54.75%, owing to the high nucleation and particle growth rate during the initial time step. By employing an optimization approach based on the PBE model, this study provides detailed operational guidelines for batch and semi-batch co-precipitation, enabling the production of high-purity precursor materials from spent LIBs, while minimizing both operating time and maximum particle size.

Jeongdong Kim

Seongbin Ga

Sungho Suh

Joseph Sang-Il Kwon

Kiho Park

Junghwan Kim

Optimal operation guidelines for direct recovery of high-purity precursor from spent lithium-ion batteries: hybrid operation model of population balance equation and data-driven classifier

废旧锂离子电池高纯度前驱体直接回收的最佳操作指南：群体平衡方程与数据驱动分类器的混合操作模型

Protein–inhibitor crystal structures aid medicinal chemists in efficiently improving the potency and selectivity of small-molecule inhibitors. It is estimated that a quarter of lead molecules in drug discovery projects are halogenated. Protein–inhibitor crystal structures have shed light on the role of halogen atoms in ligand binding. They form halogen bonds with protein atoms and improve shape complementarity of inhibitors with protein binding sites. However, specific radiation damage (SRD) can cause cleavage of carbon–halogen (C– X ) bonds during X-ray diffraction data collection. This study shows significant C– X bond cleavage in protein–ligand structures of the therapeutic cancer targets B-cell lymphoma 6 (BCL6) and heat shock protein 72 (HSP72) complexed with halogenated ligands, which is dependent on the type of halogen and chemical structure of the ligand. The study found that metrics used to evaluate the fit of the ligand to the electron density deteriorated with increasing X-ray dose, and that SRD eliminated the anomalous signal from brominated ligands. A point of diminishing returns is identified, where collecting highly redundant data reduces the anomalous signal that may be used to identify binding sites of low-affinity ligands or for experimental phasing. Straightforward steps are proposed to mitigate the effects of C– X bond cleavage on structures of proteins bound to halogenated ligands and to improve the success of anomalous scattering experiments.

Matthew J. Rodrigues

Marc Cabry

Gavin Collie

Michael Carter

Craig McAndrew

Robin L. Owen

Benjamin R. Bellenie

Yann-Vaï Le Bihan

Rob L. M. van Montfort

Specific radiation damage to halogenated inhibitors and ligands in protein–ligand crystal structures

蛋白质-配体晶体结构中卤代抑制剂和配体的特定辐射损伤

As an extension to previous work, the ImageJ macro script RAPID (ratio-method pattern indexing) has been developed to allow instant indexing of calibrated and uncalibrated zone axis aligned electron diffraction patterns of cubic lattices using the R n ratio principle. The program can be used to index zone axis aligned selected-area electron diffraction patterns, nanobeam electron diffraction patterns, transmission electron microscopy (TEM) Kikuchi patterns and even fast Fourier transforms of high-resolution (scanning) TEM images. The program allows the user to quickly assess whether the material under investigation belongs to the cubic crystal system, is pseudo-cubic or is not cubic at all by adjusting the boundary parameters and allowed errors for lattice indexing. The software also allows one to distinguish between the P , I and F Bravais lattices for certain zone axis directions. For calibrated diffraction patterns, the lattice parameters can be obtained, allowing verification of the material under investigation or phase identification in connection with a structural database. In addition, the program can be employed for determination or verification of the used instrument's camera constant when reference materials are used. Therefore, it is a convenient tool for on-site crystallographic analysis in TEM laboratories.

Thomas E. Weirich

RAPID: an ImageJ macro for indexing electron diffraction zone axis spot patterns of cubic materials

RAPID：用于立方材料电子衍射区轴斑点图案索引的 ImageJ 宏

Abbreviation	J Appl Cryst
Journal Impact	5.28
Quartiles(Global)	CRYSTALLOGRAPHY(Q1)

ISSN	0021-8898, 1600-5767
h-index	182

Publication Information	Publisher: International Union of Crystallography，Publishing cycle: Bimonthly，Journal Type: journal，Open Access Journals: No
Basic data	Year of publication: 1983，Proportion of original research papers: 100.00%，Self Citation Rate:5.80%， Gold OA Rate: 52.69%
Average review cycle	网友分享经验：一般,3-8周
Average recruitment ratio	网友分享经验：较难

Journal of Applied Crystallography

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A profile refinement method for nuclear and magnetic structures

Improving data quality for three-dimensional electron diffraction by a post-column energy filter and a new crystal tracking method

GRASP Integrated 3D Plotter: GRIP

Multimodal reconstruction of TbCo thin-film structure with Bayesian analysis of polarized neutron reflectivity

Optimal operation guidelines for direct recovery of high-purity precursor from spent lithium-ion batteries: hybrid operation model of population balance equation and data-driven classifier

GRASP Integrated 3D Plotter: GRIP

Multimodal reconstruction of TbCo thin-film structure with Bayesian analysis of polarized neutron reflectivity

Optimal operation guidelines for direct recovery of high-purity precursor from spent lithium-ion batteries: hybrid operation model of population balance equation and data-driven classifier

Specific radiation damage to halogenated inhibitors and ligands in protein–ligand crystal structures

RAPID: an ImageJ macro for indexing electron diffraction zone axis spot patterns of cubic materials