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MAP2XANES: a Jupyter interactive notebook for elemental mapping and XANES speciation
Journal of Synchrotron Radiation ( IF 2.5 ) Pub Date : 2021-05-19 , DOI: 10.1107/s1600577521003593
Carlo Marini 1 , Josep Roqué-Rosell 2 , Marc Campeny 3 , Shiva Toutounchiavval 4 , Laura Simonelli 1
Affiliation  

MAP2XANES is an intuitive Jupyter notebook that automatizes the analysis of synchrotron X-ray fluorescence imaging and X-ray absorption spectroscopy for the characterization of complex and heterogeneous samples. The notebook uses basic modules and functions from Numpy, Scipy, Pandas, iPywidgets and Matplotlib libraries for a powerful data reduction process that, in just a few clicks, guides the user through the visualization of elemental maps, space-resolved absorption spectra and their automatized analysis. In particular, by means of linear combination fit of the XANES spectra, the notebook determines the chemical species distribution in the sample under investigation. The direct output of the analysis process is the correlation between the different elemental distributions and the spatial localization of the chemical species detected. An application to mineralogy is thus presented, analyzing the Mn2+, Mn3+ and Mn4+ distribution in a mineral sample of hausmannite (Mn2+Mn23+O4), courtesy of the Museum of Natural Science of Barcelona.

中文翻译:

MAP2XANES:用于元素映射和 XANES 物种形成的 Jupyter 交互式笔记本

MAP2XANES是一款直观的 Jupyter 笔记本,可自动分析同步加速器 X 射线荧光成像和 X 射线吸收光谱,以表征复杂和异质样品。该笔记本使用 Numpy、Scipy、Pandas、iPywidgets 和 Matplotlib 库中的基本模块和函数来实现强大的数据简化过程,只需单击几下,即可引导用户完成元素图、空间分辨吸收光谱及其自动化的可视化分析。特别是,通过 XANES 光谱的线性组合拟合,笔记本确定了被调查样品中的化学物质分布。分析过程的直接输出是不同元素分布与检测到的化学物质的空间定位之间的相关性。2+、Mn 3+和 Mn 4+分布在铁铝石矿物样品中(Mn 2+ Mn 2 3+ O 4),由巴塞罗那自然科学博物馆提供。
更新日期:2021-07-24
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