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.

正是分子和离子的结构排列和运动决定了，例如，材料的整体性质或生物分子的功能。核磁共振（NMR）光谱技术对特定核周围的局部化学结构非常敏感，使其成为这种原子级结构和动力学的强有力探针。为了扩展NMR的适用性，必须解决两个关键限制因素：灵敏度，即，与噪声水平相比的谱峰的相对强度，以及分辨率，即，单个峰的线宽确定是否可以分别观察到两个靠近的信号。通过在更高的磁场下进行核磁共振实验，灵敏度和分辨率都得到了很大的提高;该提案旨在为英国研究人员提供新的核磁共振能力，其磁场强度为世界领先的28.2 T，相当于1H原子核的频率为1.2 GHz。这建立在非常成功和完善的英国高场固态NMR NRF的基础上，该NRF具有可持续的持续和未来的运营，其基础是使现有设施取得成功的关键因素：专门的设施经理支持和通过国家行政人员的监督和独立的时间分配程序实现的真正的全国性购买。在28.2 T的NMR实验将尽可能多地使用周期表。原子核是根据它们所谓的自旋量子数I来分类的。样品上的溶液状态NMR最常应用于I = 1/2的核，包括1H、13 C和15 N等关键同位素，这些核之间的相关性传统上在1H上检测以获得最佳灵敏度。最近，在1H以外的原子核上检测的实验，特别是13 C和15 N，由于对重要的系统如内在无序的蛋白质和包括复合物在内的大生物分子可实现的高分辨率而受到欢迎。高场溶液核磁共振对生物分子应用特别有益，例如表征与疾病有关的系统的结构、动力学和相互作用，以及小分子，特别是用于解析复杂混合物。为了最大限度地提高可用的灵敏度，使用所谓的冷冻探针，其中适当的部分保持非常冷。在固态NMR中，实验通常通过围绕与磁场倾斜的所谓魔角54.7度的轴物理旋转样品来进行。对于两个最重要的I = 1/2核，1H和13 C，1.2GHz将大大有利于所谓的逆（即，1H）检测实验，例如，用于药物和蛋白质复合物，以及13 C-13 C相关性实验，例如，用于研究植物细胞壁的结构和动力学。高磁场对于研究超过三分之二的具有电四极矩的NMR活性同位素特别重要，即，电荷的非球形分布（I等于或大于1）。魔角旋转实验中残留的残余展宽（以通常的ppm NMR标度计）与磁场平方成反比;除了提高分辨率外，信号强度集中到更窄的线形中意味着对磁场强度的更大灵敏度依赖。应用实例包括用于药物的14 N和35 Cl，以及用于材料科学的25 Mg、71 Ga和91 Zr。新的1.2 GHz超高磁场NMR设施将使实验成为可能，为科学应用提供独特的信息，从催化和光收集材料，电池，药物输送到生命科学，例如，植物细胞壁、蛋白质复合物、膜蛋白和骨骼结构。