The UK High-Field Solid-State NMR National Research Facility

固体核磁共振波谱是表征分子级结构和动力学的最强大的分析手段之一。它被物理和生命科学的研究人员用来解决制药、电池材料、催化和蛋白质复合体等各种系统中的复杂问题。此外，随着核磁共振磁体技术的进步，固态核磁共振作为一种分析技术的能力也在不断增加。高磁场使核磁共振光谱的灵敏度和分辨率最大化，这意味着可以获得更多信息。特别是，最近推出的磁场为23.5T(1H核磁共振频率为1.0 GHz)的光谱仪代表着一个巨大的机会，可以比以往任何时候都更详细地研究材料和生物系统。英国核磁共振研究所最近投资2000万GB于2018年在英国范围内建立了一个高磁场核磁共振设施网络，认识到了高场核磁共振光谱的重要性。这包括一台英国最高磁场的GB 8M 1.0 GHz光谱仪，用于进行固态核磁共振测量。在这里，我们建议将这台世界领先的光谱仪与现有的英国850 MHz固态核磁共振设施相结合，创建一个新的英国高场固态核磁共振国家研究设施，从而最大限度地提高这一世界领先光谱仪的可及性和影响力。将提供一系列魔角旋转探头，从促进用于药物和蛋白质复合体分析的质子检测13C和15N实验的快速旋转(高达111 kHz)，到有利于分析低丰度和四极核(包括材料科学中广泛研究的25 mg、45Sc和71Ga)的较慢旋转的大体积系统。在每一种情况下，从这些样品中获得的灵敏度和分辨率都通过它们在高磁场下的分析而得到提高。两台最先进的固态核磁共振光谱仪的可用性都有可能推动该领域的新发展，再加上一套专门的和定制的核磁共振探头，在一个国家研究设施内将允许增加英国核磁共振研究的容量和能力。1.0 GHz光谱仪与超快魔角旋转探头的结合将使实验能够以尽可能高的分辨率和灵敏度进行，这对于观察和关联制药、蛋白质复合体和植物细胞等系统中的1H、13C和15N核至关重要。高磁场对研究四极核也特别重要，四极核占元素周期表的三分之一以上，在材料和生物科学中都非常重要，但存在额外的加宽相互作用，使它们在低磁场下的观测变得复杂。同时，850 MHz光谱仪具有更大的内径，因此可以容纳更多的专业核磁共振探头，例如高达1000K的高温。这个例子对于研究电池和燃料电池材料中的离子动力学或原位反应和结晶过程尤其重要，在这些过程中，在宽温度范围内加热样品的能力至关重要。此外，850 MHz光谱仪可以适应更奇特的核磁共振探头设计，例如用于获取四极核的高分辨率光谱的双旋转探头。新设施的可持续运营将基于使现有850 MHz设施获得成功的关键因素：专用设施经理支持和通过设施执行机构实现的真正的全国范围内的买入和独立的时间分配程序。此外，该基金将通过与最近建立的Connect核磁共振英国网络的密切互动，积极与英国核磁共振社区接触，通过一系列外联和参与活动，继续扩大其核磁共振社区以外的用户基础并使其多样化。

Solid-state nuclear magnetic resonance (NMR) spectroscopy is one of the most powerful analytical approaches for characterising molecular-level structure and dynamics. It is used by researchers in the physical and life sciences to address complex problems in systems as diverse as pharmaceuticals, battery materials, catalysis and protein complexes. Moreover, the power of solid-state NMR as an analytical technique is continually increasing in line with advances in NMR magnet technology. High magnetic fields maximise both the sensitivity and resolution of NMR spectra, meaning that more information can be obtained. In particular, the recent availability of spectrometers with magnetic fields of 23.5 T (a 1H NMR frequency of 1.0 GHz) represents a huge opportunity to study materials and biological systems in greater detail than ever before.The importance of high-field NMR spectroscopy has been recognised by the UKRI's recent £20M investment in a UK-wide network of high magnetic field NMR facilities in 2018. This included a £8M 1.0 GHz spectrometer with the highest field in the UK for performing solid-state NMR measurements. Here, we propose to maximise the accessibility and impact of this world-leading spectrometer by combining it with the existing UK 850 MHz Solid-State NMR Facility to create a new UK High-Field Solid-State NMR National Research Facility. A range of magic angle spinning probes will be provided, from fast spinning (up to 111 kHz) facilitating proton-detected 13C and 15N experiments for the analysis of pharmaceuticals and protein complexes, to slower spinning larger volume systems that benefit the analysis of low-abundance and quadrupolar nuclei including 25Mg, 45Sc and 71Ga widely studied in materials science. In each instance, the sensitivity and resolution obtained from these samples is enhanced through their analysis at high magnetic fields.The availability of two state-of-the-art solid-state NMR spectrometers, both with the potential to drive new developments in the field, together with a suite of specialist and custom-made NMR probes, within a single National Research Facility will allow both increased capacity and capability for UK NMR research. The combination of the 1.0 GHz spectrometer with ultrafast magic-angle spinning probes will enable experiments to be performed at the highest possible resolution and sensitivity, something which is critical for observing and correlating nuclei such as 1H, 13C and 15N in systems such as pharmaceuticals, protein complexes and plant cells. The high magnetic field is also particularly important for studying quadrupolar nuclei, which make up over one third of the periodic table and are of great importance in both materials and biological science, but suffer from additional broadening interactions that complicate their observation at low magnetic fields. At the same time, the 850 MHz spectrometer has a larger bore size so it can accommodate more specialist NMR probes e.g., high-temperatures up to 1000 K. This example is especially important for studying e.g., ion dynamics in battery and fuel cell materials or in situ reaction and crystallisation processes, where the ability to heat the sample over a wide temperature range is paramount. In addition, the 850 MHz spectrometer can accommodate more exotic NMR probe designs such as double-rotation probes for acquiring high-resolution spectra of quadrupolar nuclei.The sustainable operation of the new Facility will based on the key factors that have enabled the success of the existing 850 MHz Facility: dedicated Facility Manager support and genuine nationwide buy-in achieved through the Facility Executive and an independent time allocation procedure. In addition, the Facility will actively engage with the UK NMR community through close interaction with the recently-established Connect NMR UK network, continuing to grow and diversify its user base beyond the NMR community through a range of outreach and engagement activities.