Journal of Applied Crystallography最新文献

Correlation-aware binning for small-angle neutron scattering via Gaussian-process inference 基于高斯过程推理的小角中子散射相关感知分束

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-04-08 Epub Date: 2026-03-03 DOI: 10.1107/S1600576726000907

Chi-Huan Tung, Changwoo Do, Jongdae Jang, Sangho Lee, Guan-Rong Huang, Lionel Porcar, Yangyang Wang, Yuya Shinohara, Wei-Ren Chen

{"title":"Correlation-aware binning for small-angle neutron scattering via Gaussian-process inference","authors":"Chi-Huan Tung, Changwoo Do, Jongdae Jang, Sangho Lee, Guan-Rong Huang, Lionel Porcar, Yangyang Wang, Yuya Shinohara, Wei-Ren Chen","doi":"10.1107/S1600576726000907","DOIUrl":"https://doi.org/10.1107/S1600576726000907","url":null,"abstract":"Binning in small-angle neutron scattering (SANS) is typically performed empirically, with fixed parameters chosen for convenience rather than statistical optimality. Such practices often fail to balance statistical precision and spatial resolution, leading to inconsistencies across instruments and datasets. Here we establish a correlation-aware framework that determines the optimal bin width from first principles by extending the classical Freedman–Diaconis (FD) rule to account for inter-bin correlations with a Gaussian process. In this formulation, the scattering intensity is treated as a smooth stochastic field whose statistical coherence is described by a covariance matrix. Analytical expressions of errors derived from this model yield closed-form criteria that separate the total deviation into contributions from counting noise, aliasing distortion and curvature-dependent correlation effects. Expressed in reduced variables, the resulting dimensionless error surface reveals a continuous transition from the uncorrelated FD regime to the correlation-dominated limit, providing a unified description of noise suppression and resolution control. Because the formulation depends only on the profile characteristics of scattering intensity I(Q), specifically its average intensity and first- and second-order derivatives, it applies generally to any SANS measurement regardless of sample, instrument or geometry. Experimental validation using small- and ultra-small-angle neutron scattering data confirms the predicted scaling behavior, demonstrating that correlation-aware inference systematically reduces mean-squared error and enables information-efficient reproducible data reduction across materials and instruments.","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"59 2","pages":"334-342"},"PeriodicalIF":2.8,"publicationDate":"2026-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147715001","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Probing protein dynamics using ultrafast X-ray techniques: a simulation study of feasibility and practices 利用超快x射线技术探测蛋白质动力学：可行性和实践的模拟研究

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-04-08 Epub Date: 2026-03-23 DOI: 10.1107/S1600576726000117

Hanyu Song, Linfeng Wei, Xinwei Liu, Yihui Xu, Haiguang Liu, Huaidong Jiang

{"title":"Probing protein dynamics using ultrafast X-ray techniques: a simulation study of feasibility and practices","authors":"Hanyu Song, Linfeng Wei, Xinwei Liu, Yihui Xu, Haiguang Liu, Huaidong Jiang","doi":"10.1107/S1600576726000117","DOIUrl":"https://doi.org/10.1107/S1600576726000117","url":null,"abstract":"The structure and dynamics of proteins are essential to their biological functions. Although many experimental techniques can be used to study protein dynamics, few can investigate ultrafast changes in the native state. Ultrafast X-ray methods, such as small-angle X-ray scattering (SAXS) and X-ray photon correlation spectroscopy (XPCS), provide promising solutions to this challenge. However, these methods demand advanced X-ray facilities and significant experimental effort. Until now, no successful ultrafast XPCS studies of protein dynamics have been reported. In this work, molecular dynamics simulations are used to model ultrafast SAXS and XPCS experiments on protein dynamics in the native states and under static electric fields. The results show that both the structures and diffusion dynamics of proteins remain stable below the electric field thresholds but change significantly above them. This study demonstrates the potential of ultrafast X-ray techniques, especially ultrafast XPCS, to investigate protein dynamics, paving the way for future experimental studies.","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"59 2","pages":"462-471"},"PeriodicalIF":2.8,"publicationDate":"2026-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147715230","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Neutron tomography of a corroded Han dynasty shu dao (书刀) using the Energy-Resolved Neutron Imaging Instrument 用能量分辨中子成像仪对汉代锈蚀书刀进行中子层析成像

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-04-08 Epub Date: 2026-03-23 DOI: 10.1107/S1600576726000981

Shengxiang Wang, Le Wei, Xin Shu, Jiancong Li, Le Dong, Ziyao Wang, Yong Lei, Jie Chen

{"title":"Neutron tomography of a corroded Han dynasty shu dao (书刀) using the Energy-Resolved Neutron Imaging Instrument","authors":"Shengxiang Wang, Le Wei, Xin Shu, Jiancong Li, Le Dong, Ziyao Wang, Yong Lei, Jie Chen","doi":"10.1107/S1600576726000981","DOIUrl":"https://doi.org/10.1107/S1600576726000981","url":null,"abstract":"Iron-based cultural artefacts from ancient China are severely threatened by corrosion, and traditional non-destructive imaging techniques (e.g. X-ray imaging) face shortcomings in analysing the composite structures of metals, corrosion products and organic materials: low-energy X-rays cause metal hardening artefacts, while high-energy X-rays are minimally attenuated by organic components, leading to incomplete structural characterization. To address this scientific challenge, this study employed neutron tomography using the Energy-Resolved Neutron Imaging Instrument at the China Spallation Neutron Source to conduct non-destructive characterization of a corroded Han dynasty shu dao, a typical iron-based knife used for editing bamboo slips in ancient China. Neutrons exhibit unique advantages: strong penetration of iron matrices and high sensitivity to hydrogen, enabling clear differentiation between corrosion products and the intact iron matrix. The results demonstrate that neutron tomography enables the detection of rusted regions on the knife to characterize corrosion severity, segmentation of the blade's crack network, observation of the scabbard's layered structure and measurement of key features such as the blade's reinforcement.","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"59 2","pages":"477-482"},"PeriodicalIF":2.8,"publicationDate":"2026-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147715231","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Direct derivation of the pair distance distribution function with application to biological small-angle scattering data 对距离分布函数的直接推导及其在生物小角散射数据中的应用

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-04-08 Epub Date: 2026-03-03 DOI: 10.1107/S160057672600035X

Guillaume Evrard

引用次数: 0

The instrument suite and science case for ARGITU, the Spanish high-current accelerator-driven neutron source ARGITU的仪器套件和科学案例，ARGITU是西班牙大电流加速器驱动的中子源

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-04-08 Epub Date: 2026-03-31 DOI: 10.1107/S1600576726001780

Félix J. Villacorta, Ibon Bustinduy, Fernando Sordo, Mario Pérez, Jose M. Porro, Viktor Petrenko, Senentxu Lanceros-Méndez, Marite Cárdenas, Felix Fernandez-Alonso, Armando Maestro, Aranzazu Arbe, Juan Colmenero

{"title":"The instrument suite and science case for ARGITU, the Spanish high-current accelerator-driven neutron source","authors":"Félix J. Villacorta, Ibon Bustinduy, Fernando Sordo, Mario Pérez, Jose M. Porro, Viktor Petrenko, Senentxu Lanceros-Méndez, Marite Cárdenas, Felix Fernandez-Alonso, Armando Maestro, Aranzazu Arbe, Juan Colmenero","doi":"10.1107/S1600576726001780","DOIUrl":"https://doi.org/10.1107/S1600576726001780","url":null,"abstract":"The high-current accelerator-driven neutron source (HiCANS) represents a strategic move towards the development of next-generation neutron research facilities. Among other HiCANS projects, ARGITU is a proposal for a local neutron source aiming to serve the European and Spanish community. The ARGITU source consists of a pulsed proton beam accelerator with an energy of 50 MeV and a period of 30 Hz. The proton beam hits a beryllium target, generating neutrons that are moderated at the desired thermal and cold energy ranges to supply neutrons to a selected suite of scientific instruments. With these technological features, and considering the broad science portfolio of the community, a neutron instrument suite formed by five scientific instruments is hereby proposed. A thermal powder diffractometer, a horizontal reflectometer and a small-angle scattering instrument will enable complete structural characterization of materials, probing length scales across several orders of magnitude. Additionally, an imaging instrument that includes the capability to carry out irradiation and activation analysis experiments will cover the needs of industry and cultural heritage. Finally, a time-of-flight backscattering spectrometer will probe the dynamics of molecules and protons through a wide timescale range. With this instrument suite, we anticipate that ARGITU will contribute actively to the European landscape in neutron science, opening up new developments in neutron instrumentation, training students and hence promoting the future of neutron research.","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"59 2","pages":"410-418"},"PeriodicalIF":2.8,"publicationDate":"2026-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147715316","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

High-resolution neutron Fourier diffractometer with wide-aperture detector 带大口径探测器的高分辨率中子傅立叶衍射仪

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-04-08 Epub Date: 2026-03-31 DOI: 10.1107/S1600576726001986

Sergey V. Sumnikov, Bekarys Yerzhanov, Roman N. Vasin, Dmitry A. Balagurov, Vasil M. Milkov, Maxim M. Podlesnyy, Andrey A. Bogdzel, Valery V. Zhuravlev, Nikolay D. Zernin, Sergey A. Kulikov, Viktor I. Bodnarchuk, Anatoly M. Balagurov

引用次数: 0

Application of X-ray absorption spectroscopy with a laboratory X-ray powder diffractometer x射线吸收光谱在实验室x射线粉末衍射仪上的应用

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-04-08 Epub Date: 2026-03-03 DOI: 10.1107/S1600576726000294

Milen Gateshki, Charalampos Zarkadas, Detlef Beckers

引用次数: 0

One-dimensional Trench-MWPC detector for the D20 powder diffractometer at the Institut Laue–Langevin 劳埃-朗格万研究所D20粉末衍射仪的一维沟槽- mwpc探测器

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-04-08 Epub Date: 2026-03-27 DOI: 10.1107/S1600576726001251

Jean-Claude Buffet, Sylvain Cuccaro, Bruno Guérard, Julien Marchal, Jerome Pentenero, Nicolas Sartor

{"title":"One-dimensional Trench-MWPC detector for the D20 powder diffractometer at the Institut Laue–Langevin","authors":"Jean-Claude Buffet, Sylvain Cuccaro, Bruno Guérard, Julien Marchal, Jerome Pentenero, Nicolas Sartor","doi":"10.1107/S1600576726001251","DOIUrl":"https://doi.org/10.1107/S1600576726001251","url":null,"abstract":"The instruments at the Institut Laue–Langevin (ILL) dedicated to powder and single-crystal diffraction are those requiring the most challenging neutron detectors in terms of angular resolution. Two of these instruments (XtremeD and D16) have been collecting diffraction data since 2023 using large-area two-dimensional curved position-sensitive neutron detectors based on the Trench-MWPC (multi-wire proportional chamber) design. In these detectors, 2D neutron diffraction images are obtained through the coincidence detection of signals which are read out individually on the anode wires and cathode blades of the Trench-MWPC structure. These 3He-filled detectors combine high angular coverage, high spatial resolution and high count rate capability. More recently, a one-dimensional version of the Trench-MWPC was implemented in the position-sensitive detector developed for the D20 high-intensity powder diffractometer at the ILL. In this detector, diffraction line profiles are obtained by the individual read out of signals from anode wires only. Since the cathode electrodes are not segmented, the mechanical design and fabrication of 1D Trench-MWPC detector modules are greatly simplified compared with the 2D version. The new D20 Trench-MWPC detector provides an angular resolution of 0.1° and an angular coverage of 160°. The design, fabrication and characterization of this 1D Trench-MWPC detector are presented in this article.","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"59 2","pages":"419-425"},"PeriodicalIF":2.8,"publicationDate":"2026-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147715181","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystallite orientation and lateral material distribution in transition metal dichalcogenide thin films studied by laboratory GIWAXS 实验室GIWAXS研究了过渡金属二硫化物薄膜中的晶体取向和横向材料分布

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-04-08 Epub Date: 2026-02-17 DOI: 10.1107/S1600576726000476

Karol Vegso, Lenka Pribusova Slusna, Martin Hulman, Jana Hrda, Timea Ema Krajcovicova, Michaela Sojkova, Matej Jergel, Peter Siffalovic

引用次数: 0

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2026-03-30

引用次数: 0