DMCpy：用于DMC衍射仪的粉末和单晶中子衍射软件

IF 2.4 4区计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING

SoftwareX Pub Date : 2025-06-25 DOI:10.1016/j.softx.2025.102237

Jakob Lass , Samuel Harrison Moody , Øystein Slagtern Fjellvåg

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引用次数: 0

摘要

瑞士Paul Scherrer研究所SINQ最新升级的DMC衍射仪配备了最先进的2D 3He探测器，可以进行高分辨率中子衍射实验，优化粉末和单晶研究。为了解决该仪器产生的日益增加的复杂性和数据量，我们开发了DMCPy，这是一个基于python的软件库，专门用于DMC的数据分析。DMCPy促进了无缝的数据简化和可视化，支持转换到互反空间、规范化和屏蔽检测器工件。其模块化架构集成了用于分析粉末衍射模式和单晶数据集的工具，包括3D互反空间映射和交互式扫描检查等高级可视化功能。通过简化工作流程和增强数据解释，DMCPy使研究人员能够释放DMC仪器在凝聚态系统中探测核和磁结构的全部潜力。

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DMCpy: A powder and single crystal neutron diffraction software for the DMC diffractometer

The recently upgraded DMC diffractometer at SINQ, Paul Scherrer Institute, Switzerland, equipped with a state-of-the-art 2D

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He detector, enables high-resolution neutron diffraction experiments optimized for both powder and single-crystal studies. To address the increased complexity and volume of data produced by this instrument, we developed DMCPy, a Python-based software library tailored specifically to enable data analysis for DMC. DMCPy facilitates seamless data reduction and visualization, supporting conversion to reciprocal space, normalization, and masking of detector artifacts. Its modular architecture integrates tools for analyzing both powder diffraction patterns and single-crystal datasets, including advanced visualization features like 3D reciprocal space mapping and interactive scan inspection. By streamlining workflows and enhancing data interpretation, DMCPy empowers researchers to unlock the full potential of the DMC instrument for probing nuclear and magnetic structures in condensed matter systems.

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来源期刊

SoftwareX COMPUTER SCIENCE, SOFTWARE ENGINEERING-

CiteScore

5.50

自引率

2.90%

发文量

184

审稿时长

9 weeks

期刊介绍： SoftwareX aims to acknowledge the impact of software on today''s research practice, and on new scientific discoveries in almost all research domains. SoftwareX also aims to stress the importance of the software developers who are, in part, responsible for this impact. To this end, SoftwareX aims to support publication of research software in such a way that: The software is given a stamp of scientific relevance, and provided with a peer-reviewed recognition of scientific impact; The software developers are given the credits they deserve; The software is citable, allowing traditional metrics of scientific excellence to apply; The academic career paths of software developers are supported rather than hindered; The software is publicly available for inspection, validation, and re-use. Above all, SoftwareX aims to inform researchers about software applications, tools and libraries with a (proven) potential to impact the process of scientific discovery in various domains. The journal is multidisciplinary and accepts submissions from within and across subject domains such as those represented within the broad thematic areas below: Mathematical and Physical Sciences; Environmental Sciences; Medical and Biological Sciences; Humanities, Arts and Social Sciences. Originating from these broad thematic areas, the journal also welcomes submissions of software that works in cross cutting thematic areas, such as citizen science, cybersecurity, digital economy, energy, global resource stewardship, health and wellbeing, etcetera. SoftwareX specifically aims to accept submissions representing domain-independent software that may impact more than one research domain.