Theoretical and computational framework for the analysis of the
relaxation properties of arbitrary spin systems. Application to
high-resolution relaxometry

J 2020

Theoretical and computational framework for the analysis of the relaxation properties of arbitrary spin systems. Application to high-resolution relaxometry

BOLIK-COULON, N., Pavel KADEŘÁVEK, P. PELUPESSY, J.N. DUMEZ, F. FERRAGE et. al.

Basic information

Original name

Theoretical and computational framework for the analysis of the relaxation properties of arbitrary spin systems. Application to high-resolution relaxometry

Authors

BOLIK-COULON, N., Pavel KADEŘÁVEK (203 Czech Republic, guarantor, belonging to the institution), P. PELUPESSY, J.N. DUMEZ, F. FERRAGE and S.F. COUSIN

Edition

Journal of Magnetic Resonance, San Diego, Academic Press Inc. Elsevier Science, 2020, 1090-7807

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10608 Biochemistry and molecular biology

Country of publisher

United States of America

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL

Impact factor

Impact factor: 2.229

RIV identification code

RIV/00216224:14740/20:00118364

Organization unit

Central European Institute of Technology

DOI

http://dx.doi.org/10.1016/j.jmr.2020.106718

UT WoS

000524465000008

Keywords in English

Nuclear spin relaxation; Analytical relaxation computation; High-resolution relaxometry

Abstract

V originále

A wide variety of nuclear magnetic resonance experiments rely on the prediction and analysis of relaxation processes. Recently, innovative approaches have been introduced where the sample travels through a broad range of magnetic fields in the course of the experiment, such as dissolution dynamic nuclear polarization or high-resolution relaxometry. Understanding the relaxation properties of nuclear spin systems over orders of magnitude of magnetic fields is essential to rationalize the results of these experiments. For example, during a high-resolution relaxometry experiment, the absence of control of nuclear spin relaxation pathways during the sample transfers and relaxation delays leads to systematic deviations of polarization decays from an ideal mono-exponential decay with the pure longitudinal relaxation rate. These deviations have to be taken into account to describe quantitatively the dynamics of the system. Here, we present computational tools to (1) calculate analytical expressions of relaxation rates for a broad variety of spin systems and (2) use these analytical expressions to correct the deviations arising in high-resolution relaxometry experiments. These tools lead to a better understanding of nuclear spin relaxation, which is required to improve the sensitivity of many pulse sequences, and to better characterize motions in macromolecules. (C) 2020 Published by Elsevier Inc.

Links

90127, large research infrastructures

Name: CIISB II

Citovat

BOLIK-COULON, N., Pavel KADEŘÁVEK, P. PELUPESSY, J.N. DUMEZ, F. FERRAGE and S.F. COUSIN. Theoretical and computational framework for the analysis of the relaxation properties of arbitrary spin systems. Application to high-resolution relaxometry. Journal of Magnetic Resonance. San Diego: Academic Press Inc. Elsevier Science, 2020, vol. 313, APR, p. 106718-106734. ISSN 1090-7807. Available from: https://dx.doi.org/10.1016/j.jmr.2020.106718.

@article{1751059,
   author = {BolikandCoulon, N. and Kadeřávek, Pavel and Pelupessy, P. and Dumez, J.N. and Ferrage, F. and Cousin, S.F.},
   article_location = {San Diego},
   article_number = {APR},
   doi = {http://dx.doi.org/10.1016/j.jmr.2020.106718},
   keywords = {Nuclear spin relaxation; Analytical relaxation computation; High-resolution relaxometry},
   language = {eng},
   issn = {1090-7807},
   journal = {Journal of Magnetic Resonance},
   title = {Theoretical and computational framework for the analysis of the relaxation properties of arbitrary spin systems. Application to high-resolution relaxometry},
   url = {https://www.sciencedirect.com/science/article/pii/S1090780720300367?via%3Dihub},
   volume = {313},
   year = {2020}
}

TY  - JOUR
ID  - 1751059
AU  - Bolik-Coulon, N. - Kadeřávek, Pavel - Pelupessy, P. - Dumez, J.N. - Ferrage, F. - Cousin, S.F.
PY  - 2020
TI  - Theoretical and computational framework for the analysis of the relaxation properties of arbitrary spin systems. Application to high-resolution relaxometry
JF  - Journal of Magnetic Resonance
VL  - 313
IS  - APR
SP  - 106718
EP  - 106718
PB  - Academic Press Inc. Elsevier Science
SN  - 10907807
KW  - Nuclear spin relaxation
KW  - Analytical relaxation computation
KW  - High-resolution relaxometry
UR  - https://www.sciencedirect.com/science/article/pii/S1090780720300367?via%3Dihub
N2  - A wide variety of nuclear magnetic resonance experiments rely on the prediction and analysis of relaxation processes. Recently, innovative approaches have been introduced where the sample travels through a broad range of magnetic fields in the course of the experiment, such as dissolution dynamic nuclear polarization or high-resolution relaxometry. Understanding the relaxation properties of nuclear spin systems over orders of magnitude of magnetic fields is essential to rationalize the results of these experiments. For example, during a high-resolution relaxometry experiment, the absence of control of nuclear spin relaxation pathways during the sample transfers and relaxation delays leads to systematic deviations of polarization decays from an ideal mono-exponential decay with the pure longitudinal relaxation rate. These deviations have to be taken into account to describe quantitatively the dynamics of the system. Here, we present computational tools to (1) calculate analytical expressions of relaxation rates for a broad variety of spin systems and (2) use these analytical expressions to correct the deviations arising in high-resolution relaxometry experiments. These tools lead to a better understanding of nuclear spin relaxation, which is required to improve the sensitivity of many pulse sequences, and to better characterize motions in macromolecules. (C) 2020 Published by Elsevier Inc.
ER  -

BOLIK-COULON, N., Pavel KADEŘÁVEK, P. PELUPESSY, J.N. DUMEZ, F. FERRAGE and S.F. COUSIN. Theoretical and computational framework for the analysis of the relaxation properties of arbitrary spin systems. Application to high-resolution relaxometry. \textit{Journal of Magnetic Resonance}. San Diego: Academic Press Inc. Elsevier Science, 2020, vol.~313, APR, p.~106718-106734. ISSN~1090-7807. Available from: https://dx.doi.org/10.1016/j.jmr.2020.106718.

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