化学
化学位移
核磁共振波谱
色散(光学)
分辨率(逻辑)
标量(数学)
光谱学
光谱分辨率
磁场
信号(编程语言)
场强
计算物理学
分析化学(期刊)
谱线
核磁共振
物理化学
光学
物理
人工智能
色谱法
量子力学
计算机科学
数学
有机化学
程序设计语言
几何学
作者
Qing Zeng,Jinyong Chen,Yanqin Lin,Zhong Chen
标识
DOI:10.1016/j.aca.2020.03.032
摘要
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.
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