Tickner, Benjamin, Svensson, S Karl-Mikael, Vaara, Juha et al. (1 more author) (2022) Towards Optimising and Understanding Reversible Hyperpolarisation of Lactate Esters Relayed from Parahydrogen. JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 6859–6866. ISSN 1948-7185
Abstract
The SABRE-Relay hyperpolarisation 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 magnetisation from parahydrogen, a spin isomer of dihydrogen, to OH-containing lactate esters via a SABRE-hyperpolarised NH intermediary. This delivers 1H and 13C NMR signal enhancements as high as 245-fold 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 polarisation can be transferred from the lactate OH to other 1H nuclei via the J-coupling network, incoherent mechanisms are needed to polarise 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 hyperpolarised lactate, a key metabolite.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2022 The Authors |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Chemistry (York) |
Funding Information: | Funder Grant number WELLCOME TRUST 098335/Z/12/Z MEDICAL RESEARCH COUNCIL (MRC) MR/M008991/1 |
Depositing User: | Pure (York) |
Date Deposited: | 29 Jun 2022 16:10 |
Last Modified: | 26 Nov 2024 00:53 |
Published Version: | https://doi.org/10.1021/acs.jpclett.2c01442 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1021/acs.jpclett.2c01442 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:188578 |
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Description: Toward Optimizing and Understanding Reversible Hyperpolarization of Lactate Esters Relayed from para-Hydrogen
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