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Signal Amplification By Reversible Exchange (SABRE) creates hyperpolarization(large spin magnetization) using a transition metal catalyst and parahydrogen,addressing the sensitivity limitations of magnetic resonance. SABRE and itsheteronuclear variant X-SABRE are simple, fast and general, but to date havenot produced polarization levels as large as more established methods. We showhere that inaccuracies in the theoretical framework for these applications,which focuses on avoided crossings (also called level anti-crossings or LACs)steer current SABRE and X-SABRE experiments away from optimal solutions.Accurate simulations show astonishingly rich and unexpected dynamics inSABRE/X-SABRE, which we explain with a combination of perturbation theory andaverage Hamiltonian approaches. This theoretical picture predicts simple pulsesequences with field values far from LACs (both instantaneously and onaverage), using different terms in the effective Hamiltonian to strategicallycontrol evolution and improve polarization transfer. Significant signalenhancements under such highly non-intuitive conditions are verifiedexperimentally.

Improving SABRE hyperpolarization with highly non-intuitive pulse sequences: moving beyond avoided crossings to describe dynamics