Gouilleux Boris, Rouger Laetitia, Charrier Benoît, Kuprov Ilya, Akoka Serge, Dumez Jean-Nicolas, Giraudeau Patrick
CEISAM CNRS, UMR6230, Université de Nantes, BP 92208, 2 rue de la Houssinière, 44322 Nantes (France).
School of Chemistry, University of Southampton, University Road, Southampton SO17 1BJ (UK).
Chemphyschem. 2015 Oct 5;16(14):3093-100. doi: 10.1002/cphc.201500514. Epub 2015 Sep 3.
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.
超快（UF）核磁共振光谱法是一种在单次扫描中就能产生二维光谱的方法。这种方法已成为一种强大的分析工具，被广泛应用于众多领域。然而，超快核磁共振光谱法仍然存在固有的低灵敏度问题，并且需要在灵敏度、光谱宽度和分辨率之间进行权衡。特别是，自旋 - 自旋J耦合相互作用（J调制）对信号强度的调制会显著影响光谱峰的强度。根据自旋系统的性质，这种效应可能导致灵敏度大幅损失，甚至出现光谱峰缺失的情况。在此，使用一个通用的模拟软件包（Spinach）来描述超快实验中的J调制效应。模拟结果与实验数据以及乘积算符计算结果相匹配。文中提出了几种优化超快COSY光谱灵敏度的方法。还讨论了不同策略的潜力和缺点。这些方法为在广泛应用中调整超快实验的灵敏度提供了一种途径。
