Understanding J‐Modulation during Spatial Encoding for Sensitivity‐Optimized Ultrafast NMR Spectroscopy |
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| Authors: | Boris Gouilleux Laetitia Rouger Benoît Charrier Dr Ilya Kuprov Prof Serge Akoka Dr Jean‐Nicolas Dumez Dr Patrick Giraudeau |
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| Affiliation: | 1. CEISAM CNRS, UMR6230, Université de Nantes, BP 92208, 2 rue de la Houssinière, 44322 Nantes (France);2. School of Chemistry, University of Southampton, University Road, Southampton SO17 1BJ (UK);3. CNRS UPR2301, Institut de Chimie des Substances Naturelles, 1 avenue de la Terrasse, 91198 Gif‐sur‐Yvette Cedex (France);4. Institut Universitaire de France, 1 rue Descartes, 75005, Paris Cedex 05 (France) |
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| 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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| Keywords: | computational chemistry J‐modulation natural products NMR spectroscopy ultrafast spectroscopy |
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