NMR at 1.2 GHz: A World-Leading UK Facility to Deliver Advances in Biology, Chemistry, and Materials Science

1.2 GHz NMR：世界领先的英国设施，推动生物学、化学和材料科学的进步

• 批准号: EP/X019640/1
• 负责人: Steven Brown
• 金额: $ 2145.26万
• 依托单位: University of Warwick
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2023
• 资助国家: 英国
• 起止时间: 2023 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FX019640%2F1
• 关键词: NMR; 1.2; GHz; World; Leading

It is the structural arrangement and motion of molecules and ions that determine, e.g., the bulk properties of a material or the function of biomolecules. The technique of Nuclear Magnetic Resonance (NMR) spectroscopy is very sensitive to the local chemical structure around a particular nucleus, making it a powerful probe of such atomic-level structure and dynamics.To extend the applicability of NMR, two key limiting factors must be addressed: sensitivity, i.e., the relative intensity of spectral peaks as compared to the noise level, and resolution, i.e., the linewidths of individual peaks that determine whether two close-together signals can be separately observed. Both sensitivity and resolution are much improved by performing NMR experiments at higher magnetic field; this proposal is to provide UK researchers with new NMR capability at a world-leading magnetic field strength of 28.2 T, corresponding to a frequency for the 1H nucleus of 1.2 GHz. This builds on the very successful and well-established UK High-Field Solid-State NMR NRF with sustainable ongoing and future operation based on the key factors that have enabled the success of the existing Facility: dedicated Facility Manager support and genuine nationwide buy-in achieved through oversight by a national executive and an independent time allocation procedure. NMR experiments at 28.2 T will make use of as much of the Periodic Table as possible. Nuclei are classified according to their so-called spin quantum number, I. Solution-state NMR on samples is most frequently applied to nuclei with I = 1/2 including such crucial isotopes as 1H, 13C and 15N with correlations between these nuclei traditionally detected on 1H for optimum sensitivity. More recently experiments detected on nuclei other than 1H, especially 13C and 15N, have gained in popularity because of the high resolution achievable for important systems such as intrinsically disordered proteins and large biomolecules including complexes. High field solution NMR is particularly beneficial for biomolecular applications, e.g. characterisation of structures, dynamics and interactions of systems implicated in diseases, but also small molecules, especially for resolving complex mixtures. To maximise the available sensitivity so called cryoprobes, where appropriate parts are kept very cold, are used.In solid-state NMR, the experiment is usually performed by physically rotating the sample around an axis inclined at the so-called magic angle of 54.7 degrees to the magnetic field. For the two most important I = 1/2 nuclei, 1H and 13C, 1.2 GHz will much benefit so-called inverse (i.e., 1H) detection experiments, e.g., for pharmaceuticals and protein complexes, as well as 13C-13C correlation experiments, e.g., for investigating structure and dynamics in plant cell walls. High magnetic field is particularly important for the study of the over two thirds of NMR-active isotopes that possess an electric quadrupole moment, i.e., a non-spherical distribution of electric charge (I of 1 and above). The residual broadening (in the usual NMR scale of ppm) that remains in the magic-angle spinning experiment is inversely proportional to the magnetic field squared; as well as improving resolution, the concentration of the signal intensity into a narrower lineshape means a still greater sensitivity dependence on the magnetic field strength. Application examples include 14N and 35Cl for pharmaceuticals, and 25Mg, 71Ga and 91Zr in materials science.A test of a powerful technique is its applicability to a wide range of problems. The new 1.2 GHz ultra-high magnetic field NMR facility will make possible experiments that provide unique information for applications across science, ranging from materials for catalysis and light harvesting, batteries, drug delivery, to the life sciences, e.g., plant cell walls, protein complexes, membrane proteins and bone structure.

分子和离子的结构排列和运动决定了材料的整体特性或生物分子的功能等。核磁共振 (NMR) 光谱技术对特定原子核周围的局部化学结构非常敏感，使其成为原子级结构和动力学的有力探针。为了扩展 NMR 的适用性，必须解决两个关键限制因素：解决了：灵敏度，即光谱峰与噪声水平相比的相对强度，以及分辨率，即确定是否可以单独观察两个靠近的信号的单个峰的线宽。在更高的磁场下进行核磁共振实验，灵敏度和分辨率都大大提高；该提案旨在为英国研究人员提供世界领先的 28.2 T 磁场强度的新 NMR 能力，对应 1H 核的频率为 1.2 GHz。这是建立在非常成功和完善的英国高场固态核磁共振 NRF 的基础上，具有可持续的持续和未来运营，其基础是现有设施成功的关键因素：专门的设施经理支持和真正的全国性支持通过国家行政部门的监督和独立的时间分配程序来实现。 28.2 T 的 NMR 实验将尽可能多地利用元素周期表。原子核根据其所谓的自旋量子数 I 进行分类。样品的溶液态 NMR 最常应用于 I = 1/2 的原子核，包括 1H、13C 和 15N 等关键同位素，以及传统上检测到的这些原子核之间的相关性1H 以获得最佳灵敏度。最近，对 1H 以外的原子核（尤其是 13C 和 15N）进行检测的实验越来越受欢迎，因为对于重要系统（如本质无序的蛋白质和包括复合物在内的大生物分子）可实现高分辨率。高场溶液 NMR 对于生物分子应用特别有益，例如与疾病有关的系统的结构、动力学和相互作用的表征，以及小分子，特别是用于解析复杂的混合物。为了最大限度地提高可用灵敏度，使用了所谓的冷冻探针，其中适当的部件保持非常冷。在固态 NMR 中，实验通常是通过围绕以所谓的 54.7 度魔角倾斜的轴物理旋转样品来进行的到磁场。对于两个最重要的 I = 1/2 原子核，1H 和 13C，1.2 GHz 将非常有利于所谓的逆（即 1H）检测实验，例如药物和蛋白质复合物，以及 13C-13C 相关实验，例如，用于研究植物细胞壁的结构和动力学。高磁场对于研究三分之二以上具有电四极矩（即非球形电荷分布（I 为 1 及以上））的 NMR 活性同位素尤其重要。魔角旋转实验中残留的残余展宽（通常的 NMR 刻度为 ppm）与磁场的平方成反比；除了提高分辨率之外，信号强度集中到更窄的线形中意味着灵敏度对磁场强度的依赖性更大。应用示例包括药物中的 14N 和 35Cl，以及材料科学中的 25Mg、71Ga 和 91Zr。对强大技术的检验是其对广泛问题的适用性。新的 1.2 GHz 超高磁场 NMR 设施将使实验成为可能，为跨科学应用提供独特的信息，范围从催化和光捕获材料、电池、药物输送到生命科学，例如植物细胞壁、蛋白质复合物、膜蛋白和骨结构。