New Paradigms for Pure Shift NMR

了解分子的结构和行为对于理解我们周围的世界，以及利用化学开发新材料至关重要。测定溶液中分子结构最有用的方法是核磁共振波谱法。分子中的每个氢原子——大多数分子包含许多氢原子——产生一系列被称为多重信号。多态在光谱中的位置（化学位移）取决于原子的局部环境；多重结构依赖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理解的进步，我们需要研究的物种的大小和复杂性也在增加。核磁共振信号的数量随之增加，导致核磁共振谱非常拥挤，难以解释。化学家和生命科学家一直在为从大多数核磁共振光谱中发现的复杂的重叠多重体中提取结构信息而斗争。我们的研究将产生两个新的核磁共振方法家族，这些方法产生的光谱中，多重结构被抑制，每个氢原子有一个单一的信号（“纯移位”光谱）。我们将展示如何通过广泛的学科应用，简单有效地降低核磁共振谱的复杂性。现有的纯位移核磁共振实验几乎都是相对不敏感的：它们需要浓缩的样品，并且需要相当长的时间来执行。新的实验方法应能更快地得到更清晰的光谱；通过将新的纯位移方法纳入多维核磁共振实验，标量耦合提供的结构信息仍然可以被访问。改进的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中得到应用，包括化学、生物化学、生物学、制药、医疗保健、农业化学、香料和香料。

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 in solution 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 scientist 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 two new families 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 experiments are almost all relatively insensitive: they need concentrated samples and take quite a long time to perform. The new experimental methods should give cleaner spectra, more quickly; the structural information that scalar couplings provide can still be accessed, by incorporating the new pure shift methods into multidimensional NMR experiments Improved 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.