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首页> 外文期刊>Journal of magnetic resonance >REDCAT: a residual dipolar coupling analysis tool
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REDCAT: a residual dipolar coupling analysis tool

机译：REDCAT：残余偶极耦合分析工具

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摘要

Recent advancements in the utilization of residual dipolar couplings (RDCs) as a means of structure validation and elucidation have demonstrated the need for, not only a more user friendly, but also a more powerful RDC analysis tool. In this paper, we introduce a software package named REsidual Dipolar Coupling Analysis Tool (REDCAT) designed to address the above issues. REDCAT is a user-friendly program with its graphical-user-interface developed in Tcl/Tk, which is highly portable. Furthermore, the computational engine behind this GUI is written in C/C++ and its computational performance is therefore excellent. The modular implementation of REDCAT's algorithms, with separation of the computational engine from the graphical engine allows for flexible and easy command line interaction. This feature can be utilized for the design of automated data analysis sessions. Furthermore, this software package is portable to Linux clusters for high throughput applications. In addition to basic utilities to solve for order tensors and back calculate couplings from a given order tensor and proposed structure, a number of improved algorithms have been incorporated. These include the proper sampling of the Null-space (when the system of linear equations is under-determined), more sophisticated filters for invalid order-tensor identification, error analysis for the identification of the problematic measurements and simulation of the effects of dynamic averaging processes.
机译：利用残余偶极耦合（RDC）作为结构验证和阐明手段的最新进展表明，不仅需要更加用户友好，而且需要功能更强大的RDC分析工具。在本文中，我们介绍了一个名为REsidual Dipolar Coupling Analysis Tool（REDCAT）的软件包，旨在解决上述问题。 REDCAT是一个用户友好的程序，其图形用户界面是在Tcl / Tk中开发的，具有高度的可移植性。此外，该GUI背后的计算引擎是用C / C ++编写的，因此其计算性能非常出色。 REDCAT算法的模块化实现，将计算引擎与图形引擎分离开来，可实现灵活便捷的命令行交互。此功能可用于设计自动数据分析会话。此外，此软件包可移植到Linux集群以实现高吞吐量的应用程序。除了解决阶数张量和根据给定阶数张量和所提出的结构反算耦合的基本实用程序外，还引入了许多改进的算法。这些包括对零空间的正确采样（当线性方程组未得到充分确定时），用于无效阶数张量识别的更复杂的滤波器，用于问题测量的识别的误差分析以及动态平均效果的模拟流程。

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