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用于小角散射数据分析的程序套件中的新特性。

New features in , a program suite for small-angle scattering data analysis.

作者信息

Franke D, Gräwert T, Svergun D I

机构信息

BIOSAXS GmbH, Notkestrasse 85, Hamburg, 22607, Germany.

出版信息

J Appl Crystallogr. 2025 Apr 15;58(Pt 3):1027-1033. doi: 10.1107/S1600576725002481. eCollection 2025 Jun 1.

Abstract

The release 4 series introduces substantial architectural updates and enhanced user-friendly tools for analyzing biological macromolecules and nanostructured objects. In particular, highly requested project support for graphical user interfaces (GUIs) has been implemented. Here the state of the main window of each GUI application can be saved as a project and then restored to continue or extend analyses. All GUI applications now share a common framework, enabling various plot annotations and export as figures or text for easy data exchange with other plotting applications. The main interactive data processing and interpretation program, , has been significantly expanded with new features and integrated analysis modules. A new GUI for the program allows for multiple fitting functions, including Gaussian, Lorentzian and pseudo-Voigt. The online chromatography analysis program supports multiple frame selections and subtractions, along with a newly included module for resolving partially overlapping components. The new application provides user-friendly wizards to configure and run command-line applications. Wherever feasible, operations like file reading and calculations have been parallelized to take advantage of available local compute resources. Command-line interfaces of many applications have been updated, with renaming and unification of common options. Improved readers/writers are implemented for Protein Data Bank and macromolecular CIF (mmCIF) file handling. The program now combines the functionalities of , and , offering simplified and more versatile analyses for polydisperse systems of different shapes, also with single- or multi-layered organization. Installer packages of are available for the latest versions of Windows, frequently used Linux distributions and recent macOS releases, both for Intel and ARM architectures, and are free for academic use.

摘要

第4版系列引入了重大的架构更新以及用于分析生物大分子和纳米结构物体的增强型用户友好工具。特别是,已经实现了对图形用户界面(GUI)的备受期待的项目支持。在这里,每个GUI应用程序主窗口的状态可以保存为一个项目,然后恢复以继续或扩展分析。现在所有GUI应用程序都共享一个通用框架,支持各种绘图注释,并可导出为图形或文本,以便与其他绘图应用程序轻松进行数据交换。主要的交互式数据处理和解释程序 已通过新功能和集成分析模块得到显著扩展。该程序的一个新GUI允许使用多种拟合函数,包括高斯函数、洛伦兹函数和伪沃伊特函数。在线色谱分析程序 支持多个帧选择和减法操作,以及新包含的用于解析部分重叠成分的 模块。新的 应用程序提供了用户友好的向导来配置和运行命令行应用程序。只要可行,诸如文件读取和计算等操作都已并行化,以利用可用的本地计算资源。许多应用程序的命令行界面已更新,对常见选项进行了重命名和统一。针对蛋白质数据库和大分子CIF(mmCIF)文件处理实现了改进的读取器/写入器。程序 现在结合了 、 和 的功能,为不同形状的多分散系统提供简化且更通用的分析,这些系统也可以是单层或多层组织的。 的安装包可用于最新版本的Windows、常用的Linux发行版以及最新的macOS版本,适用于英特尔和ARM架构,并且学术使用免费。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5fd3/12135997/14805b08c2b8/j-58-01027-fig1.jpg

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