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蓝图 XAS:一个基于 Matlab 的 XAS 光谱拟合与分析工具箱。

Blueprint XAS: a Matlab-based toolbox for the fitting and analysis of XAS spectra.

机构信息

The University of British Columbia, Department of Chemistry, 2036 Main Mall, Vancouver, Canada BC V6T 1Z1.

出版信息

J Synchrotron Radiat. 2010 Jan;17(1):132-7. doi: 10.1107/S0909049509046561. Epub 2009 Dec 9.

Abstract

Blueprint XAS is a new Matlab-based program developed to fit and analyse X-ray absorption spectroscopy (XAS) data, most specifically in the near-edge region of the spectrum. The program is based on a methodology that introduces a novel background model into the complete fit model and that is capable of generating any number of independent fits with minimal introduction of user bias [Delgado-Jaime & Kennepohl (2010), J. Synchrotron Rad. 17, 119-128]. The functions and settings on the five panels of its graphical user interface are designed to suit the needs of near-edge XAS data analyzers. A batch function allows for the setting of multiple jobs to be run with Matlab in the background. A unique statistics panel allows the user to analyse a family of independent fits, to evaluate fit models and to draw statistically supported conclusions. The version introduced here (v0.2) is currently a toolbox for Matlab. Future stand-alone versions of the program will also incorporate several other new features to create a full package of tools for XAS data processing.

摘要

BluePrint XAS 是一款新开发的基于 Matlab 的程序,用于拟合和分析 X 射线吸收光谱(XAS)数据,特别是在光谱的近边区域。该程序基于一种方法,该方法将一种新的背景模型引入到完整的拟合模型中,并能够生成任意数量的独立拟合,而无需引入用户的偏见[Delgado-Jaime 和 Kennepohl(2010),J. Synchrotron Rad. 17, 119-128]。其图形用户界面的五个面板上的功能和设置旨在满足近边 XAS 数据分析器的需求。批处理功能允许在后台使用 Matlab 运行多个作业。独特的统计面板允许用户分析一组独立的拟合,评估拟合模型,并得出具有统计学支持的结论。这里介绍的版本(v0.2)目前是 Matlab 的工具箱。该程序的未来独立版本还将包含其他几个新功能,以创建一个完整的 XAS 数据处理工具包。

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