Spin dynamics of [1,2-13C2]pyruvate hyperpolarization by parahydrogen in reversible exchange at micro Tesla fields

Browning, Austin; Macculloch, Keilian; TomHon, Patrick; Mandzhieva, Iuliia; Chekmenev, Eduard Y.; Goodson, Boyd M.; Lehmkuhl, Sören; Theis, Thomas

doi:10.1039/d3cp00843f

Spin dynamics of [1,2-¹³C₂]pyruvate hyperpolarization by parahydrogen in reversible exchange at micro Tesla fields

Journal Article · Mon Jun 12 00:00:00 EDT 2023 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/d3cp00843f· OSTI ID:2341434

Browning, Austin ^[1]; ^[2]; TomHon, Patrick ^[2]; Mandzhieva, Iuliia ^[2]; ^[3]; ^[4]; ^[2]; ^[2]

North Carolina State University, Raleigh, NC (United States); North Carolina State University
North Carolina State University, Raleigh, NC (United States)
Wayne State Univ., Detroit, MI (United States). Karmanos Cancer Institute (KCI)
Southern Illinois Univ., Carbondale, IL (United States)

Hyperpolarization of ¹³C-pyruvate via Signal Amplification By Reversible Exchange (SABRE) is an important recent discovery because of both the relative simplicity of hyperpolarization and the central biological relevance of pyruvate as a biomolecular probe for in vitro or in vivo studies. Here, we analyze the [1,2-¹³C₂]pyruvate-SABRE spin system and its field dependence theoretically and experimentally. We provide first-principles analysis of the governing 4-spin dihydride-¹³C₂ Hamiltonian and numerical spin dynamics simulations of the 7-spin dihydride-¹³C₂–CH₃ system. Furthermore, the analytical and the numerical results are compared to matching systematic experiments. With these methods we unravel the observed spin state mixing of singlet states and triplet states at microTesla fields and we also analyze the dynamics during transfer from micro-Tesla field to high field for detection to understand the resulting spectra from the [1,2-¹³C₂]pyruvate-SABRE system.

View Accepted Manuscript (DOE)

Research Organization:: North Carolina State University, Raleigh, NC (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Biological and Environmental Research (BER); National Institute of Biomedical Imaging and Bioengineering (NIBIB); National Science Foundation (NSF)

Grant/Contract Number:: SC0023334

OSTI ID:: 2341434

Alternate ID(s):: OSTI ID: 1984725

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 24 Vol. 25; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Spin dynamics of [1,2-13C2]pyruvate hyperpolarization by parahydrogen in reversible exchange at micro Tesla fields

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