TY - JOUR

T1 - Correlation of high-field and zero- To ultralow-field NMR properties using 2D spectroscopy

AU - Zhukov, Ivan V.

AU - Kiryutin, Alexey S.

AU - Yurkovskaya, Alexandra V.

AU - Blanchard, John W.

AU - Budker, Dmitry

AU - Ivanov, Konstantin L.

AU - Yurkovskaya, Alexandra V.

N1 - Funding Information: The support from the Ministry of Science and Higher Education of the Russian Federation (Grant No. 075-15-2020-779) is acknowledged. This project has support from the European Union’s Horizon 2020 research and innovation program under the Marie Sklodowska-Curie Grant Agreement No. 766402. Konstantin L. Ivanov passed away on 5th of March, 2021 at the age 44, during the review process of this manuscript. In his early career, he made major contributions to the theory of chemical reaction kinetics in liquid phase. Later, he significantly contributed to unraveling mechanisms of light-induced nuclear hyperpolarization in liquids and molecular crystals using the concept of level anticrossing (LAC). In recent years, his main research efforts, both theoretical and experimental, were concentrated on spin and chemical dynamics in PHIP and SABRE methods using LAC; for this, he was awarded the Gün-ther Laukien Prize in 2020. Zero-to ultralow-field (ZULF) NMR and LAC in fast field cycling was his last project. Publisher Copyright: © 2021 Author(s). Copyright: Copyright 2021 Elsevier B.V., All rights reserved.

PY - 2021/4/14

Y1 - 2021/4/14

N2 - The field of zero- to ultralow-field (ZULF) nuclear magnetic resonance (NMR) is currently experiencing rapid growth, owing to progress in optical magnetometry and attractive features of ZULF-NMR such as low hardware cost and excellent spectral resolution achieved under ZULF conditions. In this work, an approach is proposed and demonstrated for simultaneous acquisition of ZULF-NMR spectra of individual 13C-containing isotopomers of chemical compounds in a complex mixture. The method makes use of fast field cycling such that the spin evolution takes place under ZULF conditions, whereas signal detection is performed in a high-field NMR spectrometer. This method has excellent sensitivity, also allowing easy assignment of ZULF-NMR spectra to specific analytes in the mixture. We demonstrate that the spectral information is the same as that given by ZULF-NMR, which makes the method suitable for creating a library of ZULF-NMR spectra of various compounds and their isotopomers. The results of the field-cycling experiments can be presented in a convenient way as 2D-NMR spectra with the direct dimension giving the high-field 13C-NMR spectrum (carrying the chemical-shift information) and the indirect dimension giving the ZULF-NMR spectrum (containing information about proton-carbon J-couplings). Hence, the method can be seen as a variant of heteronuclear J-resolved spectroscopy, one of the first 2D-NMR techniques.

AB - The field of zero- to ultralow-field (ZULF) nuclear magnetic resonance (NMR) is currently experiencing rapid growth, owing to progress in optical magnetometry and attractive features of ZULF-NMR such as low hardware cost and excellent spectral resolution achieved under ZULF conditions. In this work, an approach is proposed and demonstrated for simultaneous acquisition of ZULF-NMR spectra of individual 13C-containing isotopomers of chemical compounds in a complex mixture. The method makes use of fast field cycling such that the spin evolution takes place under ZULF conditions, whereas signal detection is performed in a high-field NMR spectrometer. This method has excellent sensitivity, also allowing easy assignment of ZULF-NMR spectra to specific analytes in the mixture. We demonstrate that the spectral information is the same as that given by ZULF-NMR, which makes the method suitable for creating a library of ZULF-NMR spectra of various compounds and their isotopomers. The results of the field-cycling experiments can be presented in a convenient way as 2D-NMR spectra with the direct dimension giving the high-field 13C-NMR spectrum (carrying the chemical-shift information) and the indirect dimension giving the ZULF-NMR spectrum (containing information about proton-carbon J-couplings). Hence, the method can be seen as a variant of heteronuclear J-resolved spectroscopy, one of the first 2D-NMR techniques.

UR - http://www.scopus.com/inward/record.url?scp=85103929955&partnerID=8YFLogxK

U2 - 10.1063/5.0039294

DO - 10.1063/5.0039294

M3 - Article

C2 - 33858171

AN - SCOPUS:85103929955

VL - 154

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 14

M1 - 144201

ER -