Optimization of metabolite detection by quantum mechanics simulations in magnetic resonance spectroscopy

Abstract

Magnetic resonance spectroscopy (MRS) is a well established modality for investigating tissue metabolism in vivo. In recent years, many efforts by the scientific community have been directed towards the improvement of metabolite detection and quantitation. Quantum mechanics simulations allow for investigations of the MR signal behaviour of metabolites; thus, they provide an essential tool in the optimization of metabolite detection. In this review, we will examine quantum mechanics simulations based on the density matrix formalism. The density matrix was introduced by von Neumann in 1927 to take into account statistical effects within the theory of quantum mechanics. We will discuss the main steps of the density matrix simulation of an arbitrary spin system and show some examples for the strongly coupled two spin system.

Applications of Nuclear Magnetic Resonance Spectroscopy to Traditional Chinese Medicine

“…For example, the density matrix simulation of MR spectra to find the optimal sequence and sequence parameters for the metabolite of interest yields convenient line shapes thus optimizing the metabolite detection. 165,166 Such advances in methods and techniques are important tools for depicting the microscopic world of TCM, helping us to explore deeper pharmacological mechanisms and providing a realistic basis for achieving the concretization of TCM theories.…”

Glutathione in the human brain: Review of its roles and measurement by magnetic resonance spectroscopy

“…A full explanation of the principles of these methods requires an understanding of the generation of spin echoes and the evolution of coupled and uncoupled signals which is beyond the scope of this review. Readers are referred to the primary literature cited here, to [116,117] and to other reviews contained within this special issue [118][119][120][121].…”