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

例如，分子和离子的结构排列和运动决定了材料的整体性质或生物分子的功能。核磁共振波谱技术对特定原子核周围的局部化学结构非常敏感，使其成为这种原子级结构和动力学的强大探测器。要扩大核磁共振的适用范围，必须解决两个关键限制因素：灵敏度，即谱峰相对于噪声能级的相对强度；以及分辨率，即单个峰的线宽，决定是否可以单独观察到两个接近的信号。通过在较高磁场下进行核磁共振实验，灵敏度和分辨率都得到了极大的提高；这一建议是为了向英国研究人员提供新的核磁共振能力，磁场强度为28.2T，相当于1H原子核的频率为1.2 GHz。这建立在非常成功和久负盛名的英国高场固态核磁共振NRF的基础上，该NRF具有可持续的持续和未来运营，其基础是使现有设施获得成功的关键因素：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范围内的买入。28.2T下的核磁共振实验将尽可能多地利用元素周期表。原子核是根据它们所谓的自旋量子数来分类的，I.样品的溶液态核磁共振最常应用于I=1/2的原子核，包括关键同位素1H，13C和15N，这些原子核之间的关联传统上是在1H上检测到的，以获得最佳的灵敏度。最近，在1H以外的核，特别是13C和15N上检测到的实验越来越受欢迎，因为对于重要的系统，如内在无序的蛋白质和包括络合物在内的大生物分子，可以实现高分辨率。高场溶液核磁共振特别有利于生物分子的应用，例如表征与疾病有关的系统的结构、动力学和相互作用，但也适用于小分子，特别是在解析复杂混合物方面。为了最大限度地提高可用的灵敏度，使用了所谓的低温探头，在适当的部位保持非常低的温度。在固态核磁共振中，实验通常是通过将样品绕着与磁场成54.7度魔角的轴旋转来进行的。对于两个最重要的i=1/2核，1H和13C，1.2 GHz将非常有利于所谓的逆(即1H)检测实验，例如用于药物和蛋白质复合体，以及13C-13C关联实验，例如用于研究植物细胞壁的结构和动力学。强磁场对于研究三分之二以上具有电四极矩的核磁共振活性同位素特别重要，即电荷的非球形分布(i=1及以上)。魔角旋转实验中残留的剩余展宽(在通常的核磁共振标度中为ppm)与磁场的平方成反比；除了提高分辨率，将信号强度集中到更窄的线形中意味着对磁场强度的敏感性更高。应用的例子包括14N和35CL在制药方面，以及25 mg、71Ga和91Zr在材料科学中的应用。对一项强大技术的测试是它对广泛问题的适用性。新的1.2 GHz超高磁场核磁共振设备将使实验成为可能，这些实验将为跨科学的应用提供独特的信息，从催化和捕光材料、电池、药物输送到生命科学，例如植物细胞壁、蛋白质复合体、膜蛋白质和骨骼结构。

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.