FullProfAPP: a graphical user interface for the streamlined automation of powder diffraction data analysis

IF 5.2 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Applied Crystallography Pub Date : 2024-09-25 DOI:10.1107/S1600576724006885

Oier Arcelus, Juan Rodríguez-Carvajal, Nebil A. Katcho, Marine Reynaud, Ashley P. Black, Dimitrios Chatzogiannakis, Carlos Frontera, Jon Serrano-Sevillano, Maha Ismail, Javier Carrasco, Francois Fauth, M. Rosa Palacin, Montse Casas-Cabanas

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Abstract

FullProfAPP is a software tool for data processing, refinement and visualization of large collections of powder diffraction patterns. Featuring an intuitive graphical user interface, it seamlessly facilitates a variety of tasks. These include conducting full-profile phase searches, sequential and high-throughput Rietveld refinements, and managing background (and peak) detection. FullProfAPP also provides convenient interaction with crystallographic databases and supports the visualization and export of high-quality pixel and vector graphics depicting the refinement results, among other functionalities. FullProfAPP wraps around the refinement program FullProf [Rodríguez-Carvajal (1993), Physica B, 192, 55–69] and offers the flexibility of user-defined workflows by accessing and editing FullProf's input files and triggering its execution as necessary. FullProfAPP is distributed as open-source software and is presently available for Windows and Linux operating systems.

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FullProfAPP: 简化粉末衍射数据分析自动化的图形用户界面

FullProfAPP 是一款软件工具，用于对大量粉末衍射图样进行数据处理、细化和可视化。它具有直观的图形用户界面，可无缝地完成各种任务。其中包括进行全剖面相搜索、顺序和高通量里特维尔德细化，以及管理背景（和峰值）检测。FullProfAPP 还提供与晶体学数据库的便捷交互，并支持可视化和导出描述细化结果的高质量像素和矢量图形等功能。FullProfAPP 围绕着细化程序 FullProf [Rodríguez-Carvajal (1993)，Physica B，192，55-69]，通过访问和编辑 FullProf 的输入文件并在必要时触发其执行，为用户定义工作流程提供了灵活性。FullProfAPP 作为开源软件发布，目前可用于 Windows 和 Linux 操作系统。

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来源期刊

Journal of Applied Crystallography CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

7.80

自引率

3.30%

发文量

178

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.