A customizable software for fast reduction and analysis of large X-ray scattering data sets: applications of the new DPDAK package to small-angle X-ray scattering and grazing-incidence small-angle X-ray scattering.
A customizable software for fast reduction and analysis of large X-ray scattering data sets: applications of the new DPDAK package to small-angle X-ray scattering and grazing-incidence small-angle X-ray scattering.
复制标题
可定制的软件，用于快速减少和分析大型X射线散射数据集：新的DPDAK软件包应用于小角生角X射线散射和放牧的小角度X射线散射。
DOI：
10.1107/s1600576714019773
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发表时间：
2014-10-01
影响因子：
6.1
通讯作者：
Fratzl P
中科院分区：
文献类型：
--
作者：
Benecke G;Wagermaier W;Li C;Schwartzkopf M;Flucke G;Hoerth R;Zizak I;Burghammer M;Metwalli E;Müller-Buschbaum P;Trebbin M;Förster S;Paris O;Roth SV;Fratzl P
DPDAK是一个简单快速的在线和离线还原和分析X射线散射数据的软件。它是一个开源软件，具有插件结构，允许定制扩展。同步辐射源的X射线散射实验的特点是数据量大且不断增加。在同步加速器实验过程中产生的大量文件往往是数据分析的限制因素，因为很少有适当的软件可用于执行快速和定制的数据处理。此外，为了交互式优化实验设计，通常需要在实验过程中进行在线数据简化和分析。本文介绍了一个开源软件包，开发处理大量的数据从同步辐射散射实验。这些数据简化过程涉及原始数据的校准和校正、一维或二维积分以及数据的拟合和进一步分析，包括提取某些参数。该软件DPDAK（直接可编程数据分析工具包）基于插件结构，并允许根据用户的要求进行单独扩展。本文演示了使用DPDAK对生物样品和微流体系统的扫描小角X射线散射（SAXS）数据进行在线和离线分析，以及对掠入射SAXS数据进行全面分析。除了与现有的软件包进行比较，DPDAK的结构和可能性和局限性进行了讨论。
DPDAK is a software for simple and fast on- and offline reduction and analysis of X-ray scattering data. It is an open-source software with a plug-in structure allowing tailored extensions. X-ray scattering experiments at synchrotron sources are characterized by large and constantly increasing amounts of data. The great number of files generated during a synchrotron experiment is often a limiting factor in the analysis of the data, since appropriate software is rarely available to perform fast and tailored data processing. Furthermore, it is often necessary to perform online data reduction and analysis during the experiment in order to interactively optimize experimental design. This article presents an open-source software package developed to process large amounts of data from synchrotron scattering experiments. These data reduction processes involve calibration and correction of raw data, one- or two-dimensional integration, as well as fitting and further analysis of the data, including the extraction of certain parameters. The software, DPDAK (directly programmable data analysis kit), is based on a plug-in structure and allows individual extension in accordance with the requirements of the user. The article demonstrates the use of DPDAK for on- and offline analysis of scanning small-angle X-ray scattering (SAXS) data on biological samples and microfluidic systems, as well as for a comprehensive analysis of grazing-incidence SAXS data. In addition to a comparison with existing software packages, the structure of DPDAK and the possibilities and limitations are discussed.