Improving the Resolution of Quantitative NMR

提高定量 NMR 的分辨率

• 批准号: 2480860
• 金额: --
• 依托单位: University of Manchester
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2020
• 资助国家: 英国
• 起止时间: 2020 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2480860
• 关键词: Improving; Resolution; Quantitative; NMR

Quantitation is a core challenge in chemical analysis, with particular importance in pharmaceutical research, development and quality control. NMR is unique in combining chemical specificity and resolving power with a fundamentally quantitative character: the signal intensities measured are, over a very wide dynamic range, directly proportional to the numbers of spins involved. However, in mixture analysis NMR is rarely used to its full potential. This is primarily because the methods that give the best quantitation (notably pulse-acquire) have the poorest resolution, and the methods (e.g. multidimensional NMR, pure shift NMR) that have the best resolution give relatively poor quantitation because signal is lost, through a variety of different mechanisms. This project seeks to extend the fully quantitative character of pulse-acquire methods to a much wider range of NMR techniques, giving a step function improvement in the quantitative performance of NMR methods in the most challenging analytical problems. The student will investigate novel experimental NMR and data analysis methods for correcting the effects of signal loss in multiple pulse NMR experiments. Signal is lost through spin relaxation, through diffusion and convection in experiments using pulsed field gradients, through instrumental limitations including finite radiofrequency pulse power and variations in magnetic field gradient and radiofrequency field amplitude across a sample, and through spin physics complications such as strong coupling. We will focus initially on "pure shift" NMR methods, because these offer the highest resolving power of any current NMR techniques, but the new advances created will be applicable across the full range of multiple pulse NMR.If successful, this research will find wide application in academic and industrial chemistry.

定量是化学分析的核心挑战，在药物研究、开发和质量控制中尤为重要。NMR是独一无二的，它将化学特异性和分辨能力与基本的定量特征相结合：在非常宽的动态范围内，测量的信号强度与所涉及的自旋数成正比。然而，在混合物分析中，NMR很少被充分利用。这主要是因为给出最佳定量的方法（特别是脉冲采集）具有最差的分辨率，并且具有最佳分辨率的方法（例如多维NMR、纯位移NMR）给出相对较差的定量，因为通过各种不同的机制丢失了信号。该项目旨在将脉冲采集方法的完全定量特征扩展到更广泛的NMR技术，在最具挑战性的分析问题中，对NMR方法的定量性能进行阶跃函数改进。学生将研究新的实验核磁共振和数据分析方法，用于校正多脉冲核磁共振实验中信号损失的影响。信号通过自旋弛豫、通过使用脉冲场梯度的实验中的扩散和对流、通过仪器限制（包括有限射频脉冲功率和样品上的磁场梯度和射频场振幅的变化）以及通过自旋物理学复杂化（例如强耦合）而丢失。我们将首先关注“纯位移”NMR方法，因为这些方法提供了当前任何NMR技术中最高的分辨率，但所创造的新进展将适用于多脉冲NMR的整个范围。如果成功，这项研究将在学术和工业化学中找到广泛的应用。