Ultrahigh resolution NMR: citius, altius, fortius

超高分辨率 NMR：citius、altius、fortius

• 批准号: EP/N033949/1
• 负责人: Gareth Morris
• 金额: $ 66.26万
• 依托单位: University of Manchester
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2016
• 资助国家: 英国
• 起止时间: 2016 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FN033949%2F1
• 关键词: Ultrahigh; resolution; NMR; citius; altius

Understanding the structures and behaviour of molecules is of critical importance in understanding the world around us, and in using chemistry to help us survive and prosper in that world. The single most useful method for determining molecular structure is NMR spectroscopy. Every hydrogen atom in a molecule - and most molecules contain many - produces a family of signals known as a multiplet. The position of the multiplet within the spectrum (the chemical shift) depends on the local chemical environment of the atom; the multiplet structure depends on its magnetic interactions (scalar couplings) with nearby atoms. As our understanding of chemistry and biochemistry advances, the species we need to study increase in size and complexity. The number of NMR signals grows accordingly, leading to very crowded NMR spectra that can be difficult or even impossible to interpret. Chemists and life scientists fight a continual battle to extract structural information from the complex sets of overlapping multiplets that are found in most NMR spectra.This proposal describes a family of new experimental methods that enhance the speed, efficiency, and scope of NMR, by building on recent developments in "pure shift" NMR, which suppresses the effects of magnetic interactions and hence greatly simplifies spectra. For the most part the new methods trade sensitivity, which with recent advances in instrumentation is no longer a limiting factor for most samples, for speed, improving the efficiency with which spectrometer time is used, and enabling detailed structural information to be obtained on chemical systems that currently are too complex to be studied by solution state NMR. The common thread is that all these developments are focused on increasing the information bandwidth of NMR experiments - increasing the amount of structural information obtainable per unit time. The net result will be both to enable more chemical information to be delivered within existing spectrometer resources, and to make it possible to attack the most challenging structural problems within practical timeframes. The key tools that will be used are control of coupling interactions and tailored data sampling. Both technologies are beginning to find application in chemical NMR spectroscopy, but neither has come close to realising its full potential, and synergies between them are almost entirely unexploited. In combination they should enhance both the throughput and the power of chemical NMR in laboratories world-wide, in both industry and academia.These new methods will find use across a wide range of academic research areas and industrial sectors including chemistry, biochemistry, biology, pharmaceuticals, healthcare, agrochemistry, and flavours and fragrances.

了解分子的结构和行为对于了解我们周围的世界至关重要，并且在使用化学帮助我们在这个世界中生存和繁荣。确定分子结构的唯一最有用的方法是NMR光谱法。分子中的每一个氢原子--大多数分子都含有很多氢原子--都会产生一系列被称为多重态的信号。多重态在光谱中的位置（化学位移）取决于原子的局部化学环境;多重态结构取决于它与附近原子的磁相互作用（标量耦合）。随着我们对化学和生物化学的理解的进步，我们需要研究的物种在规模和复杂性上都有所增加。NMR信号的数量相应地增长，导致非常拥挤的NMR光谱，这可能很难甚至不可能解释。化学家和生命科学家一直在为从大多数NMR谱中发现的复杂重叠多重态中提取结构信息而斗争。该提案描述了一系列新的实验方法，通过建立在“纯位移”NMR的最新发展基础上，提高NMR的速度，效率和范围，该方法抑制了磁相互作用的影响，从而大大简化了光谱。在大多数情况下，新方法的贸易灵敏度，这与仪器的最新进展，不再是大多数样品的限制因素，速度，提高效率与光谱仪的时间使用，并使详细的结构信息，以获得化学系统，目前是太复杂的溶液状态NMR研究。共同的思路是，所有这些发展都集中在增加NMR实验的信息带宽-增加单位时间内可获得的结构信息量。最终的结果将是在现有的光谱仪资源内提供更多的化学信息，并使其有可能在实际的时间范围内解决最具挑战性的结构问题。将使用的关键工具是耦合相互作用的控制和定制的数据采样。这两种技术都开始在化学NMR光谱学中找到应用，但都没有接近实现其全部潜力，它们之间的协同作用几乎完全未被利用。这些新方法将在广泛的学术研究领域和工业部门得到应用，包括化学、生物化学、生物学、制药、医疗保健、农业化学以及香精香料。

项目成果

Practical aspects of real-time pure shift HSQC experiments.

• DOI: 10.1002/mrc.4704
• 发表时间: 2018-10
• 期刊: Magnetic resonance in chemistry : MRC
• 作者: Kiraly P;Nilsson M;Morris GA
• 通讯作者: Morris GA

Anatomising proton NMR spectra with pure shift 2D J-spectroscopy: A cautionary tale

• DOI: 10.1016/j.cplett.2017.01.031
• 发表时间: 2017-09-01
• 期刊: CHEMICAL PHYSICS LETTERS
• 影响因子: 2.8
• 作者: Kiraly, Peter;Foroozandeh, Mohammadali;Morris, Gareth A.
• 通讯作者: Morris, Gareth A.

The GNAT: A new tool for processing NMR data.

• DOI: 10.1002/mrc.4717
• 发表时间: 2018-06
• 期刊: Magnetic resonance in chemistry : MRC
• 作者: Castañar L;Poggetto GD;Colbourne AA;Morris GA;Nilsson M
• 通讯作者: Nilsson M

Signal-to-noise ratio in diffusion-ordered spectroscopy: how good is good enough?

扩散有序光谱中的信噪比：多好才算足够好？

• DOI: 10.5194/mr-2-733-2021
• 发表时间: 2021
• 期刊: Magnetic resonance (Gottingen, Germany)
• 作者: Guest J;Kiraly P;Nilsson M;Morris GA
• 通讯作者: Morris GA

Single-Scan Selective Excitation of Individual NMR Signals in Overlapping Multiplets

重叠多重峰中单个 NMR 信号的单扫描选择性激发

• DOI: 10.1002/ange.202011642
• 发表时间: 2020
• 期刊: Angewandte Chemie
• 作者: Kiraly P