Clearing the undergrowth: new NMR techniques for high dynamic range mixtures

清除灌木丛：高动态范围混合物的新核磁共振技术

• 批准号: EP/R018790/1
• 负责人: Gareth Morris
• 金额: $ 58.93万
• 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: 2018
• 资助国家: 英国
• 起止时间: 2018 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FR018790%2F1
• 关键词: Clearing; undergrowth; new; NMR; techniques

Nuclear magnetic resonance (NMR) spectroscopy is one of the most useful methods for studying the structures and behaviours of molecules, and of critical importance both in understanding the world around us and in developing new technologies. It is a particularly powerful tool for determining the chemical structures of pure compounds. However, Nature is more complicated, and some of the most interesting scientific challenges present themselves as complex mixtures. These often have very crowded NMR spectra, due to the presence of many species with many different concentrations, and the spectra are therefore very difficult (sometimes impossible) to interpret. Chemists and life scientists fight a continual battle to extract qualitative and quantitative information from the multiple overlapping signals that are found in most NMR spectra of complex mixtures. New NMR methods are urgently needed to allow us to address a wider range of scientific problems, and to reduce the time and effort needed to extract chemical and biological information from mixtures.This proposal describes a series of novel NMR methods that address some of the most challenging problems in the field of mixture analysis, especially those of high dynamic range mixtures. We will demonstrate how ultraclean spectra, free of extraneous signals (e.g. satellites and artefacts), can be obtained, allowing us to identify and quantify components at least down to the 0.1% level (the current regulatory limit in the pharmaceutical industry). We will also show how - by reducing the complexity of NMR spectra, using "pure shift" methods that collapse multiplet signals into singlets and/or "spectral editing" methods that pick out the signals of individual components - structure determination of the components of intact mixtures can be achieved simply and efficiently. The common thread is that all these new methods are focused on increasing the amount of qualitative, quantitative and structural information obtainable from the spectra of intact mixtures. These new methods will have direct applications across a wide range of academic and industrial research areas, including chemistry, biochemistry, biology, pharmacy, petrochemistry, agrochemistry, healthcare, and flavours and fragrances.

核磁共振（NMR）光谱是研究分子结构和行为的最有用的方法之一，在理解我们周围的世界和开发新技术方面都至关重要。它是确定纯化合物化学结构的一个特别强大的工具。然而，大自然更为复杂，一些最有趣的科学挑战以复杂的混合物形式出现。这些通常具有非常拥挤的NMR光谱，由于存在具有许多不同浓度的许多物质，因此光谱非常难以（有时不可能）解释。化学家和生命科学家一直在为从复杂混合物的NMR光谱中发现的多个重叠信号中提取定性和定量信息而斗争。新的核磁共振方法是迫切需要的，使我们能够解决更广泛的科学问题，并减少所需的时间和精力，从mixture.This建议描述了一系列新的核磁共振方法，解决一些最具挑战性的问题，在混合物分析领域，特别是那些高动态范围的混合物。我们将展示如何获得无外来信号（例如卫星和伪影）的超净光谱，使我们能够识别和量化至少低至0.1%水平（制药行业当前的监管限制）的成分。我们还将展示如何通过降低NMR光谱的复杂性，使用“纯位移”方法将多重峰信号折叠成单线态和/或“光谱编辑”方法挑选出单个组分的信号-可以简单有效地实现完整混合物组分的结构测定。共同的思路是，所有这些新的方法都集中在增加的定性，定量和结构信息的完整的混合物的光谱可获得的量。这些新方法将直接应用于广泛的学术和工业研究领域，包括化学，生物化学，生物学，制药，石油化学，农业化学，医疗保健以及香料和香精。

项目成果

Recovering sensitivity lost through convection in pure shift NMR

恢复纯位移 NMR 中因对流而损失的灵敏度

• DOI: 10.1039/d3cc04112c
• 发表时间: 2023
• 期刊: Chemical Communications
• 影响因子: 4.9
• 作者: Caytan E

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

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

Ultra-selective, ultra-clean 1D rotating-frame Overhauser effect spectroscopy.

超选择性、超洁净一维旋转框架欧豪塞效应光谱。

• DOI: 10.1039/d3cc00550j
• 发表时间: 2023
• 期刊: Chemical communications (Cambridge, England)
• 作者: Gates EL

Dissect and Divide: Putting NMR Spectra of Mixtures under the Knife

• DOI: 10.1021/jacs.8b13290
• 发表时间: 2019-04-10
• 期刊: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
• 影响因子: 15
• 作者: Dal Poggetto, Guilherme;Castanar, Laura;Nilsson, Mathias
• 通讯作者: Nilsson, Mathias