Desmearing small-angle scattering data by central moment expansions of instrument resolution.

IF 2.8 3区 材料科学 Q1 Biochemistry, Genetics and Molecular Biology
Journal of Applied Crystallography Pub Date : 2025-06-20 eCollection Date: 2025-08-01 DOI:10.1107/S1600576725004212
Guan-Rong Huang, Lionel Porcar, Yuya Shinohara, Christoph U Wildgruber, Chi-Huan Tung, Changwoo Do, Wei-Ren Chen
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引用次数: 0

Abstract

This study introduces an enhanced numerical technique tailored specifically for refining 1D small-angle scattering (SAS) intensity profiles affected by smearing. Our primary objective is to address the resolution blurring commonly encountered in SAS data, particularly in systems with clearly defined correlation peaks whose spread aligns with the width of the resolution function at corresponding Q positions. Unlike previous approaches that expanded the SAS intensity using central moment expansion, the new method focuses on expanding the resolution function itself, thus eliminating artificial oscillations observed in smeared spectra due to limitations inherent in our earlier algorithm. This method is straightforward to implement, computationally efficient and consistently performs well in numerical benchmarking. To illustrate its effectiveness, we present a case study of a lamellar phase characterized by distinct peaks in its small-angle neutron scattering intensities.

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利用仪器分辨率的中心矩展开对小角散射数据进行分解。
本研究介绍了一种专门用于细化受涂抹影响的一维小角散射(SAS)强度分布图的增强型数值技术。我们的主要目标是解决SAS数据中常见的分辨率模糊问题,特别是在具有明确定义的相关峰的系统中,其扩展与相应Q位置的分辨率函数的宽度一致。与先前使用中心矩展开扩展SAS强度的方法不同,新方法侧重于扩展分辨率函数本身,从而消除了由于我们先前算法固有的局限性而在涂抹光谱中观察到的人为振荡。该方法实现简单,计算效率高,在数值基准测试中始终表现良好。为了说明它的有效性,我们提出了一个具有明显的小角中子散射强度峰特征的片层相的案例研究。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
CiteScore
10.00
自引率
3.30%
发文量
178
审稿时长
4.7 months
期刊介绍: Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.
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