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Magnetic resonance Spectrum simulator (MARSS), a novel software package for fast and computationally efficient basis set simulation
Author(s) -
Landheer Karl,
Swanberg Kelley M.,
Juchem Christoph
Publication year - 2021
Publication title -
nmr in biomedicine
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.278
H-Index - 114
eISSN - 1099-1492
pISSN - 0952-3480
DOI - 10.1002/nbm.4129
Subject(s) - computer science , computational science , software , matlab , computation , spins , imaging phantom , basis (linear algebra) , basis set , algorithm , computational physics , physics , mathematics , optics , density functional theory , quantum mechanics , geometry , programming language , condensed matter physics , operating system
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.