A Novel NMR Simulation Algorithm and Its Potential Application in In Vivo Research

Nuclear magnetic resonance (NMR) provides noninvasive detection for molecular information. Recently, intermolecular multiple quantum coherences (iMQCs) was proved to be a promising NMR method to get high-resolution in vivo magnetic resonance spectroscopy (MRS) under inhomogeneous field. The simulation of NMR plays an important role in predicting the result of a complex experiment, developing new NMR experiments, etc. However, in the simulation of iMQC-MRS, there is obstacle of combining scalar couplings with the classic formalism. This paper introduces an iMQC simulation algorithm based on the combination of product operator matrix (POM) and nonlinear Bloch equation, and its applications in developing high-resolution spectroscopy with solvent suppression and region-localized in vivo molecular spectroscopy.