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Accurate determination of pH via hyperpolarized $^{129}$Xe NMR


Academic year: 2021

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Submitted on 31 Oct 2019

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Accurate determination of pH via hyperpolarized




Estelle Léonce, Thierry Brotin, Jean-Pierre Dognon, Patrick Berthault

To cite this version:

Estelle Léonce, Thierry Brotin, Jean-Pierre Dognon, Patrick Berthault. Accurate determination of pH via hyperpolarized 129Xe NMR. 39th FGMR Annual Discussion Meeting, Sep 2017, Bayreuth, Germany. �cea-02341010�


Accurate determination of pH via hyperpolarized 129Xe NMR

Estelle Léonce!, Thierry Brotin2

, jean-Pierre Dognon', Patrick Berthault'

7NIMBE, CEA, CNRS, Université Paris-Saclay, CEA Saclay, 97797 Gif-sur-Yvette, France

2 ENS Lyon, Laboratoire de Chimie, 69364 Lyon cedex 07, France

Contact: patrick.berthault@cea.fr

Measuring non-invasively and in a local way the in vivo extra-cellular pH is of importance for the diagnosis of insidious pathologies such as various cancers. For one decade, the use of hyperpolarized agents has been proposed; each method possesses its own advantage and inconvenience, and their applicability in the in vivo domain is not always straightforward. For instance,~ome ..., years ago, we proposed the use of cage-molecules bearing ionizable groups, in which laser-polarized xenon exhibits a pH-dependent chemical shift.' However extracting pH from measurement of the absolute chemical shift of caged xenon or even of the chemical shift difference between free and caged xenon is susceptible to be biased by external parameters such as temperature and magnetic susceptibility fluctuation.

Here we present an approach which is simple and fast to implement and which should be exempt of most of the problems encountered in vivo. The idea is to perform a differential measurement by using a pair of pH-sensitive 129Xe NMR-based sensors. The method is rendered very pH-sensitive via the choice of two xenon host molecules in



RO a 0 OR OR



. / ' \ (CHili (C~l2 (C~J?


OR' R'O "0 0/ OR'


1 : R = CH2COOH; R' = CH2COOH 2: R = CH2COOH; R'= H Xe@2 76 74 Xe@l T 72 70 ppm

which the frequency of the noble gas signal varies in opposite manner with the H+ concentration. For this proof-of-concept, the two cryptophanes

described in Figure 1 have been used. The measurement shown to independent temperature ionic strength. is be of and

Figure 1. High field region of the 129Xe NMR spectrum of an aqueous solution containing the two cryptophanes 1 and 2 at 1 !-lM each. Evolution as a function of temperature.

(1) Berthault, P.; Desvaux, H.; Wendlinger, T.; Gyejacquot, M.; Stopin, A.; Brotin, T.; Dutasta,


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39th FGMR Annual Discussion Meeting 2017 Joint Discussion Meeting of the French and German

Magnetic Resonance Societies

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EPR methods (chair: Dieter Suter)


Small molecules / Homogeneous catalysis (chair: Ruth Gschwind)



Soft matter (chair: Kay Saalwachter)


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Computational methods / Fast NMR (chair: Steffen Glaser)


NMR crystallography / Materials (chair: Charlotte Martineau-Corcos)


Structural biology (chair: Bruno Kieffer)


Bio-macromolecules and dynamics (chair: Paul Rôsch)


MRI (chair: Olivier Girard)


New methods (chair: Anne Lesage)


Hyperpolarization methods (chair: Patrick Berthault)


Figure 1.  High field region of the 1 2 9Xe  NMR  spectrum of an aqueous solution containing the two  cryptophanes  1  and  2  at  1  !-lM each


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