SPROM - an efficient program for NMR/MRI simulations of inter- and intra-molecular multiple quantum coherences
SPROM - an efficient program for NMR/MRI simulations of inter- and intra-molecular multiple quantum coherences
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SPROM - 用于分子间和分子内多量子相干性 NMR/MRI 模拟的高效程序
DOI：
10.1016/j.crhy.2007.11.007
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发表时间：
2008-01-01
影响因子：
1.4
通讯作者：
Zhong, Jianhui
中科院分区：
文献类型：
--
作者：
Cai, Congbo;Lin, Meijin;Zhong, Jianhui
设计了一个模拟核磁共振波谱和图像的软件包。该软件将乘积算符矩阵与非线性Bloch方程相结合，可以有效地模拟经典和量子效应，包括标量耦合、偶极耦合、平移扩散、化学位移、辐射衰减、横向弛豫和纵向弛豫。该软件最独特的功能之一是它能够在复杂的多自旋耦合系统中整合分子间和分子内多量子相干的影响，这是其他现有软件包难以做到的。该软件用VC++编写，具有友好的图形用户界面，使用方便。
A software package has been designed to simulate nuclear magnetic resonance spectra and images. Combining the product operator matrix with the non-linear Bloch equations, the software can efficiently simulate classical and quantum effects including scalar coupling, dipolar coupling, translational diffusion, chemical shift, radiation damping, transverse relaxation, and longitudinal relaxation. One of the most unique features of the software is its ability to incorporate effects of inter- and intra-molecular multiple quantum coherences in complex multiple-spin coupled systems, which are difficult with other existing software packages. The software, written in Visual C++, has a friendly graphical user interface and is easy to use.