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Boosting resolution in NMR spectroscopy by chemical shift upscaling
Analytica Chimica Acta ( IF 5.7 ) Pub Date : 2020-05-01 , DOI: 10.1016/j.aca.2020.03.032
Qing Zeng , Jinyong Chen , Yanqin Lin , Zhong Chen

Resolution is an essential challenge in NMR spectroscopy. Narrow chemical shift range and extensive signal splittings due to scalar couplings often give rise to spectral congestion and even overlap in NMR spectra. Magnetic field strength is directly responsible for spectral resolution as higher magnetic field strength offers better signal dispersion. However, the process of further increasing magnetic field strength of NMR instruments is slow and expensive. Methodology aimed at resolution issue has long been developing. Here, we present a chemical shift upscaling method, in which chemical shifts are upscaled by a given factor while scalar couplings are unchanged. As a result, signal dispersion and hence the resolution are improved. Therefore, it is possible to separate multiplets which originally overlap with each other and to extract their integrals for quantitative analysis. Improved signal dispersion and the preservation of scalar couplings also facilitate multiplet analysis and signal assignment. Chemical shift upscaling offers a method for enhancing resolution limited by magnetic field strength.

中文翻译:

通过化学位移放大提高 NMR 光谱的分辨率

分辨率是 NMR 光谱中的一项基本挑战。由于标量耦合导致的窄化学位移范围和广泛的信号分裂通常会导致光谱拥塞,甚至在 NMR 光谱中出现重叠。磁场强度直接影响光谱分辨率,因为磁场强度越高,信号色散越好。然而,进一步增加核磁共振仪器磁场强度的过程缓慢且昂贵。长期以来,针对解决问题的方法论一直在发展。在这里,我们提出了一种化学位移放大方法,其中化学位移按给定因子放大,而标量耦合不变。结果,改善了信号色散并因此提高了分辨率。所以,可以将原本相互重叠的多重峰分开,并提取它们的积分进行定量分析。改进的信号色散和标量耦合的保留也有助于多重分析和信号分配。化学位移放大提供了一种提高受磁场强度限制的分辨率的方法。
更新日期:2020-05-01
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