University of Oulu

Tickner, B. J., Svensson, S. K.-M., Vaara, J., & Duckett, S. B. (2022). Toward optimizing and understanding reversible hyperpolarization of lactate esters relayed from para -hydrogen. The Journal of Physical Chemistry Letters, 13(29), 6859–6866.

Toward optimizing and understanding reversible hyperpolarization of lactate esters relayed from para-hydrogen

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Author: Tickner, Ben J.1,2; Svensson, S. Karl-Mikael2; Vaara, Juha2;
Organizations: 1Centre for Hyperpolarisation in Magnetic Resonance, Department of Chemistry, University of York, Heslington, United Kingdom, YO10 5NY
2NMR Research Unit, University of Oulu, P.O. Box 3000, FI-90014, Oulu, Finland
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 3.2 MB)
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Language: English
Published: American Chemical Society, 2022
Publish Date: 2022-10-25


The SABRE-Relay hyperpolarization method is used to enhance the ¹H and ¹³C NMR signals of lactate esters, which find use in a wide range of medical, pharmaceutical, and food science applications. This is achieved by the indirect relay of magnetization from para-hydrogen, a spin isomer of dihydrogen, to OH-containing lactate esters via a SABRE-hyperpolarized NH intermediary. This delivers ¹H and ¹³C NMR signal enhancements as high as 245- and 985-fold, respectively, which makes the lactate esters far more detectable using NMR. DFT-calculated J-couplings and spin dynamics simulations indicate that, while polarization can be transferred from the lactate OH to other ¹H nuclei via the J-coupling network, incoherent mechanisms are needed to polarize the ¹³C nuclei at the 6.5 mT transfer field used. The resulting sensitivity boost is predicted to be of great benefit for the NMR detection and quantification of low concentrations (<mM) of lactate esters and could provide a useful precursor for the production of hyperpolarized lactate, a key metabolite.

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Series: Journal of physical chemistry letters
ISSN: 1948-7185
ISSN-E: 1948-7185
ISSN-L: 1948-7185
Volume: 13
Issue: 29
Pages: 6859 - 6866
DOI: 10.1021/acs.jpclett.2c01442
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
116 Chemical sciences
Funding: S.K.-M.S. and J.V. acknowledge funding from the Academy of Finland (Grant 331008) and the University of Oulu (Kvantum Institute). Computations were carried out at CSC─the Finnish IT Center for Science and the Finnish Grid and Cloud Infrastructure project (persistent identifier urn:nbn:fi:research-infras-2016072533). S.B.D acknowledges the Wellcome Trust (Grants 092506 and 098335), the MRC (MR/M008991/1), and the University of York for financial support.
Academy of Finland Grant Number: 331008
Detailed Information: 331008 (Academy of Finland Funding decision)
Copyright information: © 2022 The Authors. Published by American Chemical Society.