THE PROGRAM XEASY FOR COMPUTER-SUPPORTED NMR SPECTRAL-ANALYSIS OF BIOLOGICAL MACROMOLECULES
THE PROGRAM XEASY FOR COMPUTER-SUPPORTED NMR SPECTRAL-ANALYSIS OF BIOLOGICAL MACROMOLECULES
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DOI：
10.1007/bf00417486
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发表时间：
1995-07-01
影响因子：
2.7
通讯作者：
WUTHRICH, K
中科院分区：
文献类型：
--
作者：
BARTELS, C;XIA, TH;WUTHRICH, K
本文介绍了一种新的计算机交互式程序包XEASY，用于生物大分子三维结构测定的核磁共振谱分析。XEASY是为处理2D、3D和4D NMR数据集而开发的。它包括由前体程序EASY执行的所有功能，EASY是为分析2D NMR谱而设计的，即，峰值拾取并支持特定序列的共振分配、跨峰分配、跨峰积分和动态过程的速率常数确定。由于该程序使用了X-window系统和Motif小部件集，因此它可以在各种UNIX工作站上移植。设计目标是为光谱分析提供最大的计算机支持，同时为用户提供对最终共振分配的完全控制。XEASY的重要技术特点是使用和灵活的视觉显示“条”，即，包含3D或4D NMR光谱的相关部分的二维光谱区域，用于缩小在特定分配步骤中需要交互考虑的条带的选择的自动分类例程，可以用于可靠簿记的共振分配协议，独立于所使用的分配策略，以及适当处理光谱折叠和在不同类型和不同维度的光谱之间有效转移共振分配的能力，包括投影的、降维的三重共振实验。
A new program package, XEASY, was written for interactive computer support of the analysis of NMR spectra for three-dimensional structure determination of biological macromolecules. XEASY was developed for work with 2D, 3D and 4D NMR data sets. It includes all the functions performed by the precursor program EASY, which was designed for the analysis of 2D NMR spectra, i.e., peak picking and support of sequence-specific resonance assignments, cross-peak assignments, cross-peak integration and rate constant determination for dynamic processes. Since the program utilizes the X-window system and the Motif widget set, it is portable on a wide range of UNIX workstations. The design objective was to provide maximal computer support for the analysis of spectra, while providing the user with complete control over the final resonance assignments. Technically important features of XEASY are the use and flexible visual display of 'strips', i.e., two-dimensional spectral regions that contain the relevant parts of 3D or 4D NMR spectra, automated sorting routines to narrow down the selection of strips that need to be interactively considered in a particular assignment step, a protocol of resonance assignments that can be used for reliable bookkeeping, independent of the assignment strategy used, and capabilities for proper treatment of spectral folding and efficient transfer of resonance assignments between spectra of different types and different dimensionality, including projected, reduced-dimensionality triple-resonance experiments.