Journal of Applied Crystallography最新文献_第2页

Coherent multiple scattering in small-angle scattering experiments: modeling approximations based on the Born expansion. 小角散射实验中的相干多次散射：基于玻恩展开的模拟近似。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-09-04 eCollection Date: 2025-10-01 DOI: 10.1107/S1600576725006685

Henrich Frielinghaus, Cedric J Gommes

引用次数: 0

MagStREXS, a crystallographic computer program to determine magnetic structures through resonant elastic X-ray scattering data. I. Fundamental equations. MagStREXS，一个晶体学计算机程序，通过共振弹性x射线散射数据来确定磁性结构。1、基本方程。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-09-04 eCollection Date: 2025-10-01 DOI: 10.1107/S1600576725006727

Pablo J Bereciartua, Juan Rodríguez-Carvajal, Sonia Francoual

引用次数: 0

A refinable three-parameter equation for phenomenological absorption in quantitative electron microscopy - determining the equation. 定量电子显微镜中现象学吸收的一个可改进的三参数方程——确定方程。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-09-04 eCollection Date: 2025-10-01 DOI: 10.1107/S160057672500545X

Philip N H Nakashima, Tianyu Liu, Andrew E Smith, Laure Bourgeois

{"title":"A refinable three-parameter equation for phenomenological absorption in quantitative electron microscopy - determining the equation.","authors":"Philip N H Nakashima, Tianyu Liu, Andrew E Smith, Laure Bourgeois","doi":"10.1107/S160057672500545X","DOIUrl":"10.1107/S160057672500545X","url":null,"abstract":"A three-term equation for phenomenological absorption of electron beams in materials is derived for use in quantitative transmission electron microscopy simulations. This is motivated by differential quantitative convergent-beam electron diffraction (QCBED) using CBED patterns that have not been electron-optically energy filtered. As a starting point, this three-parameter function reproduces inelastic scattering factors generated by the ubiquitous ATOM subroutine of Bird & King [Acta Cryst. (1990), A46, 202-208] to within a few per cent, spanning elements Z = 1 to 98, Debye-Waller parameters from B = 0.05 Å2 to B = 2.0 Å2, scattering angles from s = 0 Å-1 to s = 6.0 Å-1 and electron energies from E 0 = 1 keV to E 0 = 1 MeV. As such, it is applicable to zero-energy-loss electron-optically filtered pattern matching for which the Bird and King ATOM subroutine was designed. Crucially, the coefficients of the three terms in the present equation can be refined to produce inelastic scattering factors with differing local and non-local contributions, which are better suited to unfiltered differential QCBED pattern matching.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 5","pages":"1665-1676"},"PeriodicalIF":2.8,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12502868/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145251030","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

LibraEDT: a software solution for automated 3D-ED data acquisition. LibraEDT：用于自动3D-ED数据采集的软件解决方案。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-09-04 eCollection Date: 2025-10-01 DOI: 10.1107/S1600576725006892

Moussa D Faye Diouf, Mauro Gemmi

引用次数: 0

Solid solution quantification from full powder X-ray diffraction profile: novel application of multivariate calibration. 全粉末x射线衍射剖面的固溶体定量：多元校准的新应用。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-09-04 eCollection Date: 2025-10-01 DOI: 10.1107/S1600576725006910

Laura Macchietti, Nicholas Kassouf, Giovanni Valenti, Dora Melucci, Fabrizia Grepioni

{"title":"Solid solution quantification from full powder X-ray diffraction profile: novel application of multivariate calibration.","authors":"Laura Macchietti, Nicholas Kassouf, Giovanni Valenti, Dora Melucci, Fabrizia Grepioni","doi":"10.1107/S1600576725006910","DOIUrl":"10.1107/S1600576725006910","url":null,"abstract":"Non-stochiometric crystals, such as solid solutions, represent a valid strategy for fine-tuning the properties of materials from inorganic pigments to active pharma-ceutical ingredients. The change is achieved by substitution of structurally similar compounds within the crystal structure, resulting in a minor variation of cell parameters, and it can be experimentally observed as a shift of the X-ray diffraction profile, with the shift depending on the substitutional amount. After proper alignment of the diffraction data, chemometric methods can detect the evolution of the solid solution profile and correlate it to the molar composition, creating rapid quantitative models. The solid solutions chosen for this work are NA2·FA x SA1-x and IN2·FA x SA1-x , i.e. co-crystals of nicotin-amide (NA) and isonicotinamide (IN) with fumaric acid (FA) and succinic acid (SA) in different proportions; they are used as model systems for the development of principal component regression and partial least-squares models for the quantification of solid solution composition. Different alignment strategies are presented, and the results obtained from test samples show the prediction efficacy of the proposed approach.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 5","pages":"1700-1711"},"PeriodicalIF":2.8,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12502876/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145251185","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

In hospite and ex hospite architecture of photosynthetic thylakoid membranes in Symbiodinium spp. using small-angle neutron scattering. 利用小角中子散射研究共生菌光合类囊体膜的结构。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-08-28 eCollection Date: 2025-10-01 DOI: 10.1107/S1600576725007332

Robert W Corkery, Christopher J Garvey, Judith E Houston

{"title":"In hospite and ex hospite architecture of photosynthetic thylakoid membranes in Symbiodinium spp. using small-angle neutron scattering.","authors":"Robert W Corkery, Christopher J Garvey, Judith E Houston","doi":"10.1107/S1600576725007332","DOIUrl":"10.1107/S1600576725007332","url":null,"abstract":"We demonstrate that small-angle neutron scattering (SANS) can resolve the architecture of photosynthetic thylakoid membranes in live symbiotic algal cells, both extracted from and living inside their respective hosts (ex hospite and in hospite, respectively). This enables a new non-destructive approach to probing thylakoid organization in coral symbioses, relevant to understanding the mechanisms of coral bleaching. A biologically realistic triple-vesicle model, guided by electron microscopy and established biochemical constraints, was fitted to SANS data from live Symbiodinium associated with both the coral analogue Aiptasia and the reef-building coral Acropora. The resulting compartment scattering length densities, together with established biochemical constraints, define a limited compositional range that supports the plausibility of the structural solution. These fits capture key scattering features and yield dimensional parameters, including inter-thylakoid (IT) gap widths, with uncertainties small enough to test models of stress-related membrane rearrangement. A focused covariance analysis shows that this SANS framework can resolve an IT-gap expansion of ∼2.4 nm with >7σ sensitivity, sufficient to distinguish structural changes proposed in thylakoid stress-response models. This provides a robust baseline for future live-cell studies.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 5","pages":"1516-1525"},"PeriodicalIF":2.8,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12502874/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145251228","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Introduction to the special issue related to the 19th International Small Angle Scattering Conference (SAS2024). 介绍第19届国际小角散射会议（SAS2024）特刊。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-08-28 eCollection Date: 2025-10-01 DOI: 10.1107/S160057672500682X

U-Ser Jeng, Jan Ilavsky, Elliot Paul Gilbert, Wei-Tsung Chuang, Orion Shih

引用次数: 0

Machine learning inversion from scattering for mechanically driven polymers. 机械驱动聚合物散射的机器学习反演。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-08-28 eCollection Date: 2025-10-01 DOI: 10.1107/S160057672500634X

Lijie Ding, Chi-Huan Tung, Bobby G Sumpter, Wei-Ren Chen, Changwoo Do

{"title":"Machine learning inversion from scattering for mechanically driven polymers.","authors":"Lijie Ding, Chi-Huan Tung, Bobby G Sumpter, Wei-Ren Chen, Changwoo Do","doi":"10.1107/S160057672500634X","DOIUrl":"10.1107/S160057672500634X","url":null,"abstract":"A machine learning inversion method is developed for analyzing scattering functions of mechanically driven polymers and extracting the corresponding feature parameters, which include energy parameters and conformation variables. The polymer is modeled as a chain of fixed-length bonds constrained by bending energy, and it is subject to external forces such as stretching and shear. We generate a data set consisting of random combinations of energy parameters, including bending modulus, stretching and shear force, along with Monte Carlo-calculated scattering functions and conformation variables such as end-to-end distance, radius of gyration and off-diagonal component of the gyration tensor. The effects of the energy parameters on the polymer are captured by the scattering function, and principal component analysis ensures the feasibility of the machine learning inversion. Finally, we train a Gaussian process regressor using part of the data set as a training set and validate the trained regressor for inversion using the rest of the data. The regressor successfully extracts the feature parameters.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 5","pages":"1526-1532"},"PeriodicalIF":2.8,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12502862/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145251187","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

CrimsonCalc: a software tool for pressure determination based on ruby fluorescence spectra. 基于红宝石荧光光谱的压力测定软件工具。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-08-28 eCollection Date: 2025-10-01 DOI: 10.1107/S1600576725007216

Miha Virant, Matic Lozinšek

{"title":"CrimsonCalc: a software tool for pressure determination based on ruby fluorescence spectra.","authors":"Miha Virant, Matic Lozinšek","doi":"10.1107/S1600576725007216","DOIUrl":"10.1107/S1600576725007216","url":null,"abstract":"CrimsonCalc is open-source software for processing ruby fluorescence spectra and calculating pressure from the shift of the R 1 peak. It supports processing and plotting of an individual spectrum as well as batch processing of spectra from data in text or Bruker OPUS binary format. Core features include baseline correction, pseudo-Voigt peak fitting, automated detection of detector saturation, and pressure calculation using user-defined or automatically detected reference spectra. The software provides batch output in both human-readable and machine-readable formats. With an intuitive graphical user interface, CrimsonCalc is designed as a high-pressure research aid and includes additional tools such as a diamond Raman edge pressure calculator, an interferometry-based gasket thickness calculator and an estimator for the upper pressure limit based on diamond anvil culet diameter. The program can be easily adopted in high-pressure research laboratories to facilitate pressure readings directly from simple text data, and to generate the images and result files that enable straightforward report preparation.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 5","pages":"1827-1833"},"PeriodicalIF":2.8,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12502879/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145251107","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Ultimate sensitivity in X-ray diffraction: angular moments versus shot noise. x射线衍射的终极灵敏度：角矩与射散噪声。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-08-28 eCollection Date: 2025-10-01 DOI: 10.1107/S1600576725006715

Peter Modregger, Felix Wittwer, Ahmar Khaliq, Niklas Pyrlik, James A D Ball, Jan Garrevoet, Gerald Falkenberg, Alexander Liehr, Michael Stuckelberger

引用次数: 0