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. https://doi.org/10.1021/acs.jpclett.2c01442
Toward optimizing and understanding reversible hyperpolarization of lactate esters relayed from para-hydrogen
|Author:||Tickner, Ben J.1,2; Svensson, S. Karl-Mikael2; Vaara, Juha2;|
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
|Online Access:||PDF Full Text (PDF, 3.2 MB)|
|Persistent link:|| http://urn.fi/urn:nbn:fi-fe2022102563226
American Chemical Society,
|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.
Journal of physical chemistry letters
|Pages:||6859 - 6866|
|Type of Publication:||
A1 Journal article – refereed
|Field of Science:||
114 Physical sciences
116 Chemical sciences
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 (Academy of Finland Funding decision)
© 2022 The Authors. Published by American Chemical Society.