Improving NMR Resolution and Sensitivity - Simultaneously?

了解分子的结构和行为对于了解我们周围的世界和利用化学开发新材料至关重要。确定分子结构最有用的方法是核磁共振波谱。分子中的每个氢原子--而且大多数分子都含有许多氢原子--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)取决于原子的局域环境；多重态结构取决于与附近原子的相互作用(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的规模和复杂性都在增加。相应地，核磁共振信号的数量增加，导致核磁共振谱非常拥挤，很难解释。化学家和生命科学家一直在为从大多数核磁共振谱中发现的复杂的重叠多重态集合中提取结构信息而战。我们的研究将产生一系列核磁共振方法，这些方法产生的谱中的多重态结构被抑制，每个氢原子只有一个信号(“纯位移”谱)。我们将展示如何通过广泛的学科应用，简单而有效地降低核磁共振谱的复杂性。现有的纯移位核磁共振方法使用起来既复杂又耗时；新的实时纯移位实验方法家族具有像普通核磁共振实验一样简单和快速运行的潜力，但不会因多重态结构而带来复杂。通过将新的纯位移方法整合到多维核磁共振实验中，标量耦合提供的结构信息仍然可以访问。实时纯位移核磁共振方法将在广泛的学术研究领域和工业部门使用，包括化学、生物化学、生物、制药、医疗保健、农业化学以及香料和香料。它们还有可能在通过核磁共振自动确定化学结构方面取得关键进展，消除对软件的需求，使目前用于这一目的的许多类型的光谱中看到的复杂的二维多重结构不再需要软件。

Knowing the structures and behaviour of molecules is of critical importance in understanding the world around us and in using chemistry to develop new materials. The most useful method for determining molecular structure is NMR spectroscopy. Each 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 environment of the atom; the multiplet structure depends on 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, and difficult to interpret, NMR spectra. 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.Our research will produce a series of NMR methods that produce spectra in which the multiplet structure has been suppressed, with a single signal for each hydrogen atom (a "pure shift" spectrum). We will show how reducing the complexity of NMR spectra can be achieved simply and efficiently, with applications across a wide range of disciplines. Existing pure shift NMR methods are both complex and time-consuming to use; the new family of real-time pure shift experimental methods have the potential to be as simple and as quick to run as normal NMR experiments, but without the complications introduced by multiplet structure. The structural information that scalar couplings provide can still be accessed, by incorporating the new pure shift methods into multidimensional NMR experiments Real-time pure shift NMR 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. They also have the potential to offer a key advance in the automated determination of chemical structure by NMR, removing the need for software to deconvolute the complex two-dimensional multiplets seen in many of the types of spectra currently used for this.