Magnetic resonance Spectrum simulator (MARSS), a novel software package for fast and computationally efficient basis set simulation
(2021) In NMR in Biomedicine 34(5).- Abstract
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 (1283 ) 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... (More)
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 (1283 ) 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 1283 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.
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- author
- Landheer, Karl ; Swanberg, Kelley M LU and Juchem, Christoph
- publishing date
- 2021-05
- type
- Contribution to journal
- publication status
- published
- keywords
- Adult, Algorithms, Computer Simulation, Creatinine/analysis, Humans, Lactic Acid/analysis, Magnetic Resonance Spectroscopy, Reproducibility of Results, Software, Time Factors, gamma-Aminobutyric Acid/analysis
- in
- NMR in Biomedicine
- volume
- 34
- issue
- 5
- article number
- e4129
- publisher
- John Wiley & Sons Inc.
- external identifiers
-
- pmid:31313877
- scopus:85068524197
- ISSN
- 0952-3480
- DOI
- 10.1002/nbm.4129
- language
- English
- LU publication?
- no
- additional info
- © 2019 John Wiley & Sons, Ltd.
- id
- 916a1a24-a69a-4aa2-ba4a-9e357240896f
- date added to LUP
- 2023-09-18 15:01:28
- date last changed
- 2024-08-10 11:22:36
@article{916a1a24-a69a-4aa2-ba4a-9e357240896f, abstract = {{<p>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 (1283 ) 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 1283 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.</p>}}, author = {{Landheer, Karl and Swanberg, Kelley M and Juchem, Christoph}}, issn = {{0952-3480}}, keywords = {{Adult; Algorithms; Computer Simulation; Creatinine/analysis; Humans; Lactic Acid/analysis; Magnetic Resonance Spectroscopy; Reproducibility of Results; Software; Time Factors; gamma-Aminobutyric Acid/analysis}}, language = {{eng}}, number = {{5}}, publisher = {{John Wiley & Sons Inc.}}, series = {{NMR in Biomedicine}}, title = {{Magnetic resonance Spectrum simulator (MARSS), a novel software package for fast and computationally efficient basis set simulation}}, url = {{http://dx.doi.org/10.1002/nbm.4129}}, doi = {{10.1002/nbm.4129}}, volume = {{34}}, year = {{2021}}, }