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用于小角X射线散射数据处理与分析的免费开源程序的改进

: improvements to a free open-source program for small-angle X-ray scattering data reduction and analysis.

作者信息

Hopkins Jesse Bennett, Gillilan Richard E, Skou Soren

机构信息

Cornell High Energy Synchrotron Source, Ithaca, NY 14853, USA.

SAXSLAB ApS, Denmark.

出版信息

J Appl Crystallogr. 2017 Sep 5;50(Pt 5):1545-1553. doi: 10.1107/S1600576717011438. eCollection 2017 Oct 1.

Abstract

is a graphical-user-interface-based free open-source Python program for reduction and analysis of small-angle X-ray solution scattering (SAXS) data. The software is designed for biological SAXS data and enables creation and plotting of one-dimensional scattering profiles from two-dimensional detector images, standard data operations such as averaging and subtraction and analysis of radius of gyration and molecular weight, and advanced analysis such as calculation of inverse Fourier transforms and envelopes. It also allows easy processing of inline size-exclusion chromatography coupled SAXS data and data deconvolution using the evolving factor analysis method. It provides an alternative to closed-source programs such as and for primary data analysis. Because it can calibrate, mask and integrate images it also provides an alternative to synchrotron beamline pipelines that scientists can install on their own computers and use both at home and at the beamline.

摘要

是一个基于图形用户界面的免费开源Python程序,用于小角X射线溶液散射(SAXS)数据的处理和分析。该软件专为生物SAXS数据设计,能够从二维探测器图像创建和绘制一维散射曲线,进行诸如平均和减法等标准数据操作,以及分析回转半径和分子量,还能进行诸如计算逆傅里叶变换和包络线等高级分析。它还允许轻松处理在线尺寸排阻色谱联用SAXS数据,并使用演化因子分析方法进行数据去卷积。它为诸如 和 等闭源程序的原始数据分析提供了替代方案。由于它可以对图像进行校准、屏蔽和积分,因此也为科学家可以安装在自己计算机上并在家中和束线处使用的同步加速器束线管道提供了替代方案。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4033/5627684/662cd4815637/j-50-01545-fig1.jpg

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