Front Cover: Simulating Non‐linear Chemical and Physical (CAP) Dynamics of Signal Amplification By Reversible Exchange (SABRE) (Chem. Eur. J. 32/2019)

Abstract

The hyperpolarization of nuclear spins by using parahydrogen (pH 2 )i saf ascinating technique that allows spin polarization and thus the magnetic resonance signal to be increased by severalo rders of magnitude. Entirely new applicationshave become available. Signal amplification by reversible exchange (SABRE)i sarelatively new method that is based on the reversible exchange of as ubstrate, catalyst and parahydrogen. SABRE is particularly interesting for in vivo medical andi ndustrial applications,s uch as fast and low-cost trace analysiso rc ontinuouss ignal enhancement. Ever since its discovery, many attempts have been made to model andu nderstand SABRE, with various degreeso fs implifications. In this work, we reduced the simplifications further,t aking into account non-linearc hemical and physical (CAP)d ynamics of several multi-spin systems. Am aster equationw as derivedandr ealized using the MOIN opensources oftware. The effectso fd ifferent parameters (exchange rates,c oncentrations,s pin-spin couplings) on relaxation and the polarization level have been evaluated and the resultsp rovide interesting insights into the mechanism of SABRE.[a] Dr.A .N.Pravdivtsev,P rof. Dr.J.-B. Hçvener Section Biomedical Imaging Molecular Imaging North CompetenceC enter (MOINCC)Supporting information and the ORCID identification number(s) for the author(s) of this article can be found under: https://doi.org/10.1002/chem.201806133.T he Supporting information contains an evaluation of the CAP model master equation and NMR parameters of the S, IrH 2 S a S e , IrH 2 S a S e 2 and H 2 systems.

Lifetime of Parahydrogen in Aqueous Solutions and Human Blood

“…We find that the superposition of these two relaxation superoperators can be used to describe the relaxation of H 2 with any given values of T 1 and ( T 1 ≪ ). This phenomenological relaxation superoperator will be very useful for quantitative simulations of polarization yield in PHIP experiments, because it allows simple and more accurate prediction of the spin state of H 2 [48,49] (see the Supporting Information for more details and an example).…”

“…t POC ). This phenomenological relaxation superoperator will be very useful for quantitative simulations of polarization yield in PHIP experiments, because it allows simple and more accurate prediction of the spin state of H 2 [48,49] (see the Supporting Information for more details and an example).…”