Magnetic resonance Spectrum simulator (MARSS), a novel software package for fast and computationally efficient basis set simulation.
Karl LandheerKelley M SwanbergChristoph JuchemPublished in: NMR in biomedicine (2019)
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.
Keyphrases
- magnetic resonance
- single molecule
- density functional theory
- data analysis
- virtual reality
- blood pressure
- room temperature
- high throughput
- molecular dynamics
- metabolic syndrome
- deep learning
- electronic health record
- blood glucose
- type diabetes
- big data
- clinical practice
- insulin resistance
- skeletal muscle
- energy transfer