BioXTAS RAW 2: new developments for a free open-source program for small-angle scattering data reduction and analysis.
BioXTAS RAW 2: new developments for a free open-source program for small-angle scattering data reduction and analysis.
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BioXTAS RAW 2：用于小角度散射数据缩减和分析的免费开源程序的新开发。
DOI：
10.1107/s1600576723011019
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发表时间：
2024
影响因子：
6.1
通讯作者：
Hopkins,JesseB
中科院分区：
文献类型：
--
作者：
Hopkins,JesseB
BioXTAS RAW是一个免费的开源程序，用于减少，分析和建模生物小角度散射数据。这里，描述了RAW版本2的新发展。其中包括使用pyFAI改进的数据缩减；更新的自动Guinier拟合和Dmax查找算法；自动化系列（例如，尺寸排除色谱耦合小角度x射线散射或SEC-SAXS）缓冲和样品区域查找算法；序列的线性和积分基线校正；利用正则化交替最小二乘（REGALS）对序列数据进行反卷积；利用电子密度溶液散射（DENSS）重建电子密度；显示残差、比率和统计比较的比较窗口；以及生成PDF报告，其中包含所有分析的总结图和表格。此外，现在有一个RAW API，它可以在没有图形用户界面（GUI）的情况下使用，提供对GUI中所有功能的完整访问。除了这些新功能之外，RAW还经历了重大的技术更新，例如添加了Python 3兼容性，并且在在线和程序中都提供了全新的文档。
BioXTAS RAW is a free open-source program for reduction, analysis and modelling of biological small-angle scattering data. Here, the new developments in RAW version 2 are described. These include improved data reduction using pyFAI; updated automated Guinier fitting and Dmax finding algorithms; automated series (e.g. size-exclusion chromatography coupled small-angle X-ray scattering or SEC-SAXS) buffer- and sample-region finding algorithms; linear and integral baseline correction for series; deconvolution of series data using regularized alternating least squares (REGALS); creation of electron-density reconstructions using electron density via solution scattering (DENSS); a comparison window showing residuals, ratios and statistical comparisons between profiles; and generation of PDF reports with summary plots and tables for all analysis. Furthermore, there is now a RAW API, which can be used without the graphical user interface (GUI), providing full access to all of the functionality found in the GUI. In addition to these new capabilities, RAW has undergone significant technical updates, such as adding Python 3 compatibility, and has entirely new documentation available both online and in the program.