Spinozzi Francesco, Ferrero Claudio, Ortore Maria Grazia, De Maria Antolinos Alejandro, Mariani Paolo
Department DiSVA, Marche Polytechnic University and CNISM, Via Brecce Bianche, I-60131 Ancona, Italy.
European Synchrotron Radiation Facility, Grenoble, France.
J Appl Crystallogr. 2014 May 10;47(Pt 3):1132-1139. doi: 10.1107/S1600576714005147. eCollection 2014 Jun 1.
Many research topics in the fields of condensed matter and the life sciences are based on small-angle X-ray and neutron scattering techniques. With the current rapid progress in source brilliance and detector technology, high data fluxes of ever-increasing quality are produced. In order to exploit such a huge quantity of data and richness of information, wider and more sophisticated approaches to data analysis are needed. Presented here is , a new software tool able to fit small-angle scattering data of randomly oriented macromolecular or nanosized systems according to a wide list of models, including form and structure factors. Batches of curves can be analysed simultaneously in terms of common fitting parameters or by expressing the model parameters physical or phenomenological link functions. The models can also be combined, enabling the user to describe complex heterogeneous systems.
凝聚态物质和生命科学领域的许多研究课题都基于小角X射线和中子散射技术。随着当前光源亮度和探测器技术的迅速发展，产生了质量不断提高的高数据通量。为了利用如此大量的数据和丰富的信息，需要更广泛、更复杂的数据分析方法。这里介绍的是一种新的软件工具，它能够根据包括形状因子和结构因子在内的大量模型，对随机取向的大分子或纳米尺寸系统的小角散射数据进行拟合。可以根据共同的拟合参数同时分析多组曲线，也可以通过表达模型参数的物理或唯象联系函数来进行分析。这些模型还可以组合使用，使用户能够描述复杂的非均匀系统。
