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Understanding J-modulation during spatial encoding for sensitivity-optimized ultrafast NMR spectroscopy

Understanding J-modulation during spatial encoding for sensitivity-optimized ultrafast NMR spectroscopy
Understanding J-modulation during spatial encoding for sensitivity-optimized ultrafast NMR spectroscopy
Ultrafast (UF) NMR spectroscopy is an approach that yields 2D spectra in a single scan. This methodology has become a powerful analytical tool that is used in a large array of applications. However, UF NMR spectroscopy still suffers from an intrinsic low sensitivity, and from the need to compromise between sensitivity, spectral width, and resolution. In particular, the modulation of signal intensities by the spin-spin J-coupling interaction (J-modulation) impacts significantly on the intensities of the spectral peaks. This effect can lead to large sensitivity losses and even to missing spectral peaks, depending on the nature of the spin system. Herein, a general simulation package (Spinach) is used to describe J-modulation effects in UF experiments. The results from simulations match with experimental data and the results of product operator calculations. Several methods are proposed to optimize the sensitivity in UF COSY spectra. The potential and drawbacks of the different strategies are also discussed. These approaches provide a way to adjust the sensitivity of UF experiments for a large range of applications.
1439-4235
3093-3100
Gouilleux, Boris
afc84e30-3aca-44f8-88c0-02237c3259ba
Rouger, Laetitia
b0bbc9bc-0b67-4420-9a44-dae4295a4c52
Charrier, Benoît
a71d5858-343c-47ed-997f-c6e64d4adfc0
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Akoka, Serge
a3b493d3-74d9-49ea-8b11-f6c13f113ef1
Dumez, Jean-Nicolas
9e2e29e1-fe59-40ea-97e0-e4dce6a12e8c
Giraudeau, Patrick
0c3d5f6b-738d-459f-9eae-82f1a189c783
Gouilleux, Boris
afc84e30-3aca-44f8-88c0-02237c3259ba
Rouger, Laetitia
b0bbc9bc-0b67-4420-9a44-dae4295a4c52
Charrier, Benoît
a71d5858-343c-47ed-997f-c6e64d4adfc0
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Akoka, Serge
a3b493d3-74d9-49ea-8b11-f6c13f113ef1
Dumez, Jean-Nicolas
9e2e29e1-fe59-40ea-97e0-e4dce6a12e8c
Giraudeau, Patrick
0c3d5f6b-738d-459f-9eae-82f1a189c783

Gouilleux, Boris, Rouger, Laetitia, Charrier, Benoît, Kuprov, Ilya, Akoka, Serge, Dumez, Jean-Nicolas and Giraudeau, Patrick (2015) Understanding J-modulation during spatial encoding for sensitivity-optimized ultrafast NMR spectroscopy. Chemphyschem, 16 (14), 3093-3100. (doi:10.1002/cphc.201500514). (PMID:26401975)

Record type: Article

Abstract

Ultrafast (UF) NMR spectroscopy is an approach that yields 2D spectra in a single scan. This methodology has become a powerful analytical tool that is used in a large array of applications. However, UF NMR spectroscopy still suffers from an intrinsic low sensitivity, and from the need to compromise between sensitivity, spectral width, and resolution. In particular, the modulation of signal intensities by the spin-spin J-coupling interaction (J-modulation) impacts significantly on the intensities of the spectral peaks. This effect can lead to large sensitivity losses and even to missing spectral peaks, depending on the nature of the spin system. Herein, a general simulation package (Spinach) is used to describe J-modulation effects in UF experiments. The results from simulations match with experimental data and the results of product operator calculations. Several methods are proposed to optimize the sensitivity in UF COSY spectra. The potential and drawbacks of the different strategies are also discussed. These approaches provide a way to adjust the sensitivity of UF experiments for a large range of applications.

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More information

e-pub ahead of print date: 3 September 2015
Published date: 5 October 2015
Organisations: Computational Systems Chemistry, Magnetic Resonance

Identifiers

Local EPrints ID: 395547
URI: https://eprints.soton.ac.uk/id/eprint/395547
ISSN: 1439-4235
PURE UUID: ed5502cc-9fd1-4049-a64c-5441c9f2bb74
ORCID for Ilya Kuprov: ORCID iD orcid.org/0000-0003-0430-2682

Catalogue record

Date deposited: 01 Jun 2016 08:19
Last modified: 14 Jul 2018 00:30

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