Journal of Molecular Structure, volume 1104, pages 63-69

Detailed NOESY/T-ROESY analysis as an effective method for eliminating spin diffusion from 2D NOE spectra of small flexible molecules

Publication typeJournal Article
Publication date2016-01-01
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor3.8
ISSN00222860
Organic Chemistry
Inorganic Chemistry
Spectroscopy
Analytical Chemistry
Abstract
An intriguing property of the multistep magnetization transfer, so-called spin diffusion, is that it can affect the results of NMR-based analysis of conformer distribution of small molecules in solution. Therefore, the contribution of spin diffusion should be subtracted in order to obtain accurate data on molecular conformations and their distributions. Several methods have been developed for this purpose, but many of them have a lack of versatility. These methods were critically analysed, and two approaches to eliminate spin diffusion were tested during the study of felodipine as the drug molecule of small size. QUIET-NOESY was found to be a powerful technique to solve this problem. The second method, combined analysis of two sets of spectra, NOESY and T-ROESY, was tested and proved to be the most correct way of obtaining exact internuclear distances in a flexible molecule in solution.

Citations by journals

1
2
3
4
5
6
7
8
Journal of Molecular Liquids
Journal of Molecular Liquids, 8, 29.63%
Journal of Molecular Liquids
8 publications, 29.63%
Russian Journal of Physical Chemistry B
Russian Journal of Physical Chemistry B, 2, 7.41%
Russian Journal of Physical Chemistry B
2 publications, 7.41%
Journal of Molecular Structure
Journal of Molecular Structure, 1, 3.7%
Journal of Molecular Structure
1 publication, 3.7%
New Journal of Chemistry
New Journal of Chemistry, 1, 3.7%
New Journal of Chemistry
1 publication, 3.7%
Journal of Photochemistry and Photobiology A: Chemistry
Journal of Photochemistry and Photobiology A: Chemistry, 1, 3.7%
Journal of Photochemistry and Photobiology A: Chemistry
1 publication, 3.7%
Inorganica Chimica Acta
Inorganica Chimica Acta, 1, 3.7%
Inorganica Chimica Acta
1 publication, 3.7%
AIP Conference Proceedings
AIP Conference Proceedings, 1, 3.7%
AIP Conference Proceedings
1 publication, 3.7%
Russian Chemical Bulletin
Russian Chemical Bulletin, 1, 3.7%
Russian Chemical Bulletin
1 publication, 3.7%
Journal of Porphyrins and Phthalocyanines
Journal of Porphyrins and Phthalocyanines, 1, 3.7%
Journal of Porphyrins and Phthalocyanines
1 publication, 3.7%
BioNanoScience
BioNanoScience, 1, 3.7%
BioNanoScience
1 publication, 3.7%
European Biophysics Journal
European Biophysics Journal, 1, 3.7%
European Biophysics Journal
1 publication, 3.7%
International Journal of Molecular Sciences
International Journal of Molecular Sciences, 1, 3.7%
International Journal of Molecular Sciences
1 publication, 3.7%
Trends in Food Science and Technology
Trends in Food Science and Technology, 1, 3.7%
Trends in Food Science and Technology
1 publication, 3.7%
Food Chemistry
Food Chemistry, 1, 3.7%
Food Chemistry
1 publication, 3.7%
Magnetic Resonance in Chemistry
Magnetic Resonance in Chemistry, 1, 3.7%
Magnetic Resonance in Chemistry
1 publication, 3.7%
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 1, 3.7%
Journal of Chemical Theory and Computation
1 publication, 3.7%
Molecules
Molecules, 1, 3.7%
Molecules
1 publication, 3.7%
1
2
3
4
5
6
7
8

Citations by publishers

2
4
6
8
10
12
14
Elsevier
Elsevier, 13, 48.15%
Elsevier
13 publications, 48.15%
Springer Nature
Springer Nature, 3, 11.11%
Springer Nature
3 publications, 11.11%
Pleiades Publishing
Pleiades Publishing, 2, 7.41%
Pleiades Publishing
2 publications, 7.41%
Multidisciplinary Digital Publishing Institute (MDPI)
Multidisciplinary Digital Publishing Institute (MDPI), 2, 7.41%
Multidisciplinary Digital Publishing Institute (MDPI)
2 publications, 7.41%
Royal Society of Chemistry (RSC)
Royal Society of Chemistry (RSC), 1, 3.7%
Royal Society of Chemistry (RSC)
1 publication, 3.7%
American Institute of Physics (AIP)
American Institute of Physics (AIP), 1, 3.7%
American Institute of Physics (AIP)
1 publication, 3.7%
World Scientific
World Scientific, 1, 3.7%
World Scientific
1 publication, 3.7%
Wiley
Wiley, 1, 3.7%
Wiley
1 publication, 3.7%
American Chemical Society (ACS)
American Chemical Society (ACS), 1, 3.7%
American Chemical Society (ACS)
1 publication, 3.7%
2
4
6
8
10
12
14
  • We do not take into account publications that without a DOI.
  • Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
  • Statistics recalculated weekly.
Metrics
Share
Cite this
GOST |
Cite this
GOST Copy
Efimov S. et al. Detailed NOESY/T-ROESY analysis as an effective method for eliminating spin diffusion from 2D NOE spectra of small flexible molecules // Journal of Molecular Structure. 2016. Vol. 1104. pp. 63-69.
GOST all authors (up to 50) Copy
Efimov S., Khodov I. A., Ratkova E. L., Kiselev M. G., Berger S., Klochkov V. V. Detailed NOESY/T-ROESY analysis as an effective method for eliminating spin diffusion from 2D NOE spectra of small flexible molecules // Journal of Molecular Structure. 2016. Vol. 1104. pp. 63-69.
RIS |
Cite this
RIS Copy
TY - JOUR
DO - 10.1016/j.molstruc.2015.09.036
UR - https://doi.org/10.1016%2Fj.molstruc.2015.09.036
TI - Detailed NOESY/T-ROESY analysis as an effective method for eliminating spin diffusion from 2D NOE spectra of small flexible molecules
T2 - Journal of Molecular Structure
AU - Efimov, S.V.
AU - Ratkova, E L
AU - Kiselev, M G
AU - Khodov, Ilya A.
AU - Berger, Stefan
AU - Klochkov, V V
PY - 2016
DA - 2016/01/01 00:00:00
PB - Elsevier
SP - 63-69
VL - 1104
SN - 0022-2860
ER -
BibTex
Cite this
BibTex Copy
@article{2016_Efimov
author = {S.V. Efimov and E L Ratkova and M G Kiselev and Ilya A. Khodov and Stefan Berger and V V Klochkov},
title = {Detailed NOESY/T-ROESY analysis as an effective method for eliminating spin diffusion from 2D NOE spectra of small flexible molecules},
journal = {Journal of Molecular Structure},
year = {2016},
volume = {1104},
publisher = {Elsevier},
month = {jan},
url = {https://doi.org/10.1016%2Fj.molstruc.2015.09.036},
pages = {63--69},
doi = {10.1016/j.molstruc.2015.09.036}
}
Found error?