Improving SABRE hyperpolarization with highly nonintuitive pulse sequences: Moving beyond avoided crossings to describe dynamics

Author:

Eriksson Shannon L.12ORCID,Lindale Jacob R.1ORCID,Li Xiaoqing3ORCID,Warren Warren S.1234ORCID

Affiliation:

1. Department of Chemistry, Duke University, Durham, NC 27708, USA.

2. School of Medicine, Duke University, Durham, NC 27708, USA.

3. Department of Physics, Duke University, Durham, NC 27708, USA.

4. Department of Physics, Chemistry, Biomedical Engineering, and Radiology, Duke University, Durham, NC 27704, USA.

Abstract

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 its heteronuclear variant X-SABRE are simple, fast, and general, but to date have not produced polarization levels as large as more established methods. We show here that the commonly used theoretical framework for these applications, which focuses on avoided crossings (also called level anticrossings or LACs), steer current SABRE and X-SABRE experiments away from optimal solutions. Accurate simulations show astonishingly rich and unexpected dynamics in SABRE/X-SABRE, which we explain with a combination of perturbation theory and average Hamiltonian approaches. This theoretical picture predicts simple pulse sequences with field values far from LACs (both instantaneously and on average) using different terms in the effective Hamiltonian to strategically control evolution and improve polarization transfer. Substantial signal enhancements under such highly nonintuitive conditions are verified experimentally.

Publisher

American Association for the Advancement of Science (AAAS)

Subject

Multidisciplinary

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