New features of the RootProf program for model-free analysis of unidimensional profiles

IF 6.1 3区材料科学 Q1 Biochemistry, Genetics and Molecular Biology Journal of Applied Crystallography Pub Date : 2023-10-20 DOI:10.1107/s1600576723008348

Annamaria Mazzone, Mattia Lopresti, Benny Danilo Belviso, Rocco Caliandro

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Abstract

The RootProf computer program applies multivariate model-free analysis to crystallographic data and to any x , y experimental data in general. It has been enhanced with several new features, including a graphical user interface, multithreading implementation and additional pre-processing options. The program also includes novel qualitative analysis methods, such as semiquantitative estimates derived from principal component analysis (PCA) and restrained PCA to extract the diffraction signal from active atoms. Additional quantitative analysis methods have been included, involving the combination of different datasets or the application of the standard addition method as well as tools for crystallinity analysis, kinetic analysis and extraction of free crystal cell parameters from a pair distribution function profile. The ROOT data analysis framework supports the program and can be installed on the current major platforms such as Windows, Linux and Mac OSX with detailed user documentation included. Applications of the new developments are presented and discussed in the paper, and related command files are provided as supporting information.

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RootProf程序的新功能，用于一维配置文件的无模型分析

RootProf计算机程序将多元无模型分析应用于晶体学数据和任何x, y实验数据。它已经增强了几个新功能，包括图形用户界面，多线程实现和额外的预处理选项。该程序还包括新的定性分析方法，如从主成分分析(PCA)中得到的半定量估计和从活性原子中提取衍射信号的约束PCA。本文还介绍了其他定量分析方法，包括不同数据集的组合或标准添加方法的应用，以及结晶度分析、动力学分析和从对分布函数剖面中提取自由晶胞参数的工具。ROOT数据分析框架支持该程序，可以安装在当前的主要平台上，如Windows, Linux和Mac OSX，并包含详细的用户文档。本文介绍和讨论了新发展的应用，并提供了相关的命令文件作为支持信息。

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来源期刊

Journal of Applied Crystallography 化学-晶体学

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.