Institut für Molekularbiologie und Biophysik, Eidgenössische Technische Hochschule-Hönggerberg, CH-8093, Zürich, Switzerland.
J Biomol NMR. 1995 Jul;6(1):1-10. doi: 10.1007/BF00417486.
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.
一个名为 XEASY 的新程序包被编写出来，用于为生物大分子三维结构测定的 NMR 谱分析提供交互式计算机支持。XEASY 是为处理 2D、3D 和 4D NMR 数据集而开发的。它包含了前身程序 EASY 执行的所有功能，EASY 程序专为分析 2D NMR 谱而设计，包括峰选择和支持序列特异性共振分配、交叉峰分配、交叉峰积分以及动态过程的速率常数确定。由于该程序利用了 X-window 系统和 Motif 小部件集，因此可以在广泛的 UNIX 工作站上移植。该程序的设计目标是为分析光谱提供最大程度的计算机支持，同时为用户提供对最终共振分配的完全控制。XEASY 的技术重要特征是使用和灵活的可视化显示“条带”，即包含 3D 或 4D NMR 光谱相关部分的二维光谱区域，自动排序例程可缩小需要在特定分配步骤中交互考虑的条带选择范围，用于可靠记账的共振分配协议，独立于使用的分配策略，以及在不同类型和不同维数的光谱之间正确处理光谱折叠和有效转移共振分配的能力，包括投影、降维三重共振实验。
