PRIMUS:: a Windows PC-based system for small-angle scattering data analysis
PRIMUS:: a Windows PC-based system for small-angle scattering data analysis
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DOI：
10.1107/s0021889803012779
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发表时间：
2003-10-01
影响因子：
6.1
通讯作者：
Svergun, DI
中科院分区：
文献类型：
--
作者：
Konarev, PV;Volkov, VV;Svergun, DI
本文介绍了一个在IBM兼容PC机上运行于Windows 9 x/NT/2000/XP下的一维小角散射数据处理程序包。主程序PRIMUS具有菜单驱动的图形用户界面，可调用计算模块来执行数据操作和分析。二进制OTOKO格式的实验数据可以通过调用程序SAPOKO来减少，该程序包括时间帧的统计分析，平均和缩放。可使用工具从校准样品的衍射图案生成角轴和探测器响应文件，以及二进制到ASCII转换程序。几种类型的ASCII文件可以直接导入到PRIMUS中，特别是sasCIF或ILL类型的文件可以不经修改地读取。PRIMUS提供基本的数据处理功能（平均、背景扣除、合并不同角度范围内测量的数据、外推至零样品浓度等）。并从Guinier和Porod图计算不变量。通过弹出菜单与PRIMUS连接的几个外部模块使用户能够通过间接傅立叶变换评估特征函数，对部分有序系统进行峰值分析，并找到三参数几何体的形状近似。对于混合物的分析，如果已知组分的散射，PRIMUS可以进行独立于模型的奇异值分解或线性拟合。还提供了一个接口的一般非线性拟合程序MIXTURE，这是专为定量分析的多组分系统所代表的简单几何体，形状和尺寸的多分散性以及颗粒间的干扰效应考虑。
A program suite for one-dimensional small-angle scattering data processing running on IBM-compatible PCs under Windows 9x/NT/2000/XP is presented. The main program, PRIMUS, has a menu-driven graphical user interface calling computational modules to perform data manipulation and analysis. Experimental data in binary OTOKO format can be reduced by calling the program SAPOKO, which includes statistical analysis of time frames, averaging and scaling. Tools to generate the angular axis and detector response files from diffraction patterns of calibration samples, as well as binary to ASCII transformation programs, are available. Several types of ASCII files can be directly imported into PRIMUS, in particular, sasCIF or ILL-type files are read without modification. PRIMUS provides basic data manipulation functions ( averaging, background subtraction, merging of data measured in different angular ranges, extrapolation to zero sample concentration, etc.) and computes invariants from Guinier and Porod plots. Several external modules coupled with PRIMUS via pop-up menus enable the user to evaluate the characteristic functions by indirect Fourier transformation, to perform peak analysis for partially ordered systems and to find shape approximations in terms of three-parametric geometrical bodies. For the analysis of mixtures, PRIMUS enables model-independent singular value decomposition or linear fitting if the scattering from the components is known. An interface is also provided to the general non-linear fitting program MIXTURE, which is designed for quantitative analysis of multicomponent systems represented by simple geometrical bodies, taking shape and size polydispersity as well as interparticle interference effects into account.