SIMPSON: A general simulation program for solid-state NMR spectroscopy
SIMPSON: A general simulation program for solid-state NMR spectroscopy
复制标题
DOI：
10.1006/jmre.2000.2179
复制
发表时间：
2000-12-01
影响因子：
2.2
通讯作者：
Nielsen, NC
中科院分区：
文献类型：
--
作者：
Bak, M;Rasmussen, JT;Nielsen, NC
描述了一种用于快速、准确地模拟固态核磁共振实验的计算机程序。该程序旨在通过让用户指定高级 NMR 概念（例如自旋系统、核自旋相互作用、射频辐射、自由进动、相位循环、相干阶过滤和隐式/显式采集）来模拟 NMR 波谱仪。这些元素使用 TcI 脚本语言实现，以确保最小的编程开销和直接解释而无需编译，同时保持全功能编程语言的灵活性。基本上，自旋数量、相互作用类型、样品条件（静态或旋转、粉末、单轴取向分子、单晶或溶液）以及脉冲序列的复杂性或光谱维度数量没有内在限制。适用范围从简单的一维实验到高级的多脉冲和多维实验、一系列模拟、参数扫描、复杂的数据操作/可视化以及模拟与实验光谱的迭代拟合。我们主要致力于使用最先进的算法来优化计算速度，以优化使用 C 编程语言在程序核心中实现的计算的耗时部分。通过将程序作为开源软件（通用公共许可证）发布，目前可在 http://nmr.imsb.au.dk 上发布，从而方便了程序的修改和维护。该程序的一般特征通过 REDOR、旋转共振、DRAMA、DRAWS、HORROR、C7、TEDOR、POST-C7、CW 去耦、TPPM、F-SLG、SLF、SEMA-CP、PISEMA、RFDR、QCPMG-MAS 和 MQ-MAS 实验的各个方面的数值模拟来证明。 (C) 2000 年学术出版社。
A computer program for fast and accurate numerical simulation of solid-state NMR experiments is described. The program is designed to emulate a NMR spectrometer by letting the user specify high-level NMR concepts such as spin systems, nuclear spin interactions, RF irradiation, free precession, phase cycling, coherence-order filtering, and implicit/explicit acquisition. These elements are implemented using the TcI scripting language to ensure a minimum of programming overhead and direct interpretation without the need for compilation, while maintaining the flexibility of a full-featured programming language. Basicly, there are no intrinsic limitations to the number of spins, types of interactions, sample conditions (static or spinning, powders, uniaxially oriented molecules, single crystals, or solutions), and the complexity or number of spectral dimensions for the pulse sequence. The applicability ranges from simple 1D experiments to advanced multiple-pulse and multiple-dimensional experiments, series of simulations, parameter scans, complex data manipulation/visualization, and iterative fitting of simulated to experimental spectra. A major effort has been devoted to optimizing the computation speed using state-of-the-art algorithms for the time-consuming parts of the calculations implemented in the core of the program using the C programming language. Modification and maintenance of the program are facilitated by releasing the program as open source software (General Public License) currently at http://nmr.imsb.au.dk. The general features of the program are demonstrated by numerical simulations of various aspects for REDOR, rotational resonance, DRAMA, DRAWS, HORROR, C7, TEDOR, POST-C7, CW decoupling, TPPM, F-SLG, SLF, SEMA-CP, PISEMA, RFDR, QCPMG-MAS, and MQ-MAS experiments. (C) 2000 Academic Press.