Magnetic resonance Spectrum simulator (MARSS), a novel software package for fast and computationally efficient basis set simulation
Magnetic resonance Spectrum simulator (MARSS), a novel software package for fast and computationally efficient basis set simulation
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DOI：
10.1002/nbm.4129
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发表时间：
2019-07-17
影响因子：
2.9
通讯作者：
Juchem, Christoph
中科院分区：
文献类型：
--
作者：
Landheer, Karl;Swanberg, Kelley M.;Juchem, Christoph
本研究的目的是开发一种新的软件平台，用于模拟磁共振自旋系统，能够在几分钟的时间范围内模拟大量的空间点（128（3）），用于大型体内自旋系统（多达7个耦合自旋）。应用量子力学密度矩阵形式主义，相干路径滤波器用于处理不需要的相干路径，和1D投影方法，它提供了大量的空间点的计算时间大幅减少，扩展到包括序列的任意数量的RF脉冲。这款用MATLAB编写的新型软件包在个人台式电脑上进行三脉冲实验，在26分钟内计算出23种不同代谢物（包括葡萄糖的两种端基异构体，7个耦合自旋）的基组，具有128（3）个空间点。模拟光谱的实验验证与数据从体模和在体内MEGA-sLASER实验。建议提供有关的各种假设时，在体内MRS计算的基础设置相对于模拟的空间点的数量和放松的考虑。
The aim of this study was to develop a novel software platform for the simulation of magnetic resonance spin systems, capable of simulating a large number of spatial points (128(3)) for large in vivo spin systems (up to seven coupled spins) in a time frame of the order of a few minutes. The quantum mechanical density-matrix formalism is applied, a coherence pathway filter is utilized for handling unwanted coherence pathways, and the 1D projection method, which provides a substantial reduction in computation time for a large number of spatial points, is extended to include sequences of an arbitrary number of RF pulses. The novel software package, written in MATLAB, computes a basis set of 23 different metabolites (including the two anomers of glucose, seven coupled spins) with 128(3) spatial points in 26 min for a three-pulse experiment on a personal desktop computer. The simulated spectra are experimentally verified with data from both phantom and in vivo MEGA-sLASER experiments. Recommendations are provided regarding the various assumptions made when computing a basis set for in vivo MRS with respect to the number of spatial points simulated and the consideration of relaxation.