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) |
Persistent link: | http://urn.fi/urn:nbn:fi-fe2022102563226 |
Language: | English |
Published: |
American Chemical Society,
2022
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Publish Date: | 2022-10-25 |
Description: |
AbstractThe 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. see all
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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 |
OADOI: | https://oadoi.org/10.1021/acs.jpclett.2c01442 |
Type of Publication: |
A1 Journal article – refereed |
Field of Science: |
114 Physical sciences 116 Chemical sciences |
Subjects: | |
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. |
https://creativecommons.org/licenses/by/4.0/ |