The UK High-Field Solid-State NMR National Research Facility: EPSRC Capital Award for Core Equipment 2020/21

固态核磁共振（NMR）光谱是表征分子水平结构和动力学的最强大的分析方法之一。物理和生命科学领域的研究人员将该技术应用于解决制药、电池材料、催化和蛋白质复合物等各种系统中的复杂问题。此外，随着NMR硬件技术的进步，固体NMR作为分析技术的能力也在不断提高。魔角旋转（MAS）探针设计是NMR硬件开发的重要领域。MAS涉及NMR光谱仪内样品的物理旋转，以消除使固态NMR光谱变宽和复杂的相互作用的影响。快速MAS频率更有效地去除这些相互作用，从而提高NMR光谱的灵敏度和分辨率，从而可以获得更多的信息。在过去的30年里，MAS探头设计的进步导致最大MAS频率不断增加-从20世纪90年代的约30 kHz到21世纪初的约60 kHz，再到21世纪10年代中期的约110 kHz。最近，已经有了~200 kHz的MAS频率。这代表着MAS频率的一次大飞跃，为研究具有前所未有的细节的系统以及开放在较低MAS频率下无法访问的系统提供了令人兴奋的机会。UKRI最近在2018年对英国范围内的高磁场NMR设施网络投资2000万英镑，这已经认识到高场NMR光谱的重要性。其中包括一台耗资800万英镑的1.0 GHz光谱仪，该光谱仪具有英国最高的磁场，用于进行固态NMR测量，该光谱仪将很快被纳入英国高场固态NMR国家研究设施（NRF）。在这里，我们建议通过将1.0 GHz光谱仪与最先进的200 kHz MAS探头相结合，最大限度地提高这一世界领先设施的能力和影响力。我们还建议采购一个冷却装置，以提高低温和室温测量的能力-这是抵消快速MAS导致的样品摩擦加热所必需的。最先进的200 kHz MAS探头的可用性将显着提高英国高场固态NMR国家研究设施的能力，并帮助英国保持其在固态NMR研究方面的世界领先地位。1.0 GHz光谱仪与如此快速的MAS相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1H核的NMR实验以及与药物、蛋白质复合物和植物细胞等系统中的13 C和15 N等其他核的相关性至关重要。高磁场和快速MAS的结合对于研究四极核也很重要，四极核占周期表的三分之二以上，在材料科学中非常重要，但在低磁场和MAS频率下，它们会受到额外的增宽相互作用的影响，使它们的观察变得复杂。硬件的使用将得到经验丰富的设施管理团队（FMT）的支持，他们将利用他们的技术专长帮助用户最大限度地提高设备的功能。FMT还将在投资的基础上推动新方法的发展，从而在固态NMR研究界产生更广泛的影响。此外，该设施将积极与英国核磁共振社区合作，以促进和提高对新硬件功能的认识。这将通过与最近建立的由EPSRC资助的Connect NMR UK网络的密切互动来实现，并通过该基金的现有方案，通过一系列外联和参与活动，扩大其用户群并使其多样化。

Solid-state nuclear magnetic resonance (NMR) spectroscopy is one of the most powerful analytical approaches for characterising molecular-level structure and dynamics. Researchers in the physical and life sciences apply the technique 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 technological advances in NMR hardware.An important area of NMR hardware development is magic-angle spinning (MAS) probe design. MAS involves physical rotation of the sample within the NMR spectrometer to remove the effects of interactions which broaden and complicate solid-state NMR spectra. Fast MAS frequencies remove these interactions more efficiently, thereby improving both the sensitivity and resolution of NMR spectra so that more information can be obtained. Over the last 30 years, advances in MAS probe design have led to continual increases in maximum MAS frequencies - from ~30 kHz in the 1990s to ~60 kHz in the late 2000s, and to ~110 kHz in the mid 2010s. Very recently, a MAS frequency of ~200 kHz has become available. This represents a big jump in MAS frequency and provides an exciting opportunity to study systems with unprecedented detail as well as opening up systems that are inaccessible at lower MAS frequencies.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, which will soon be incorporated into the UK High-Field Solid-State NMR National Research Facility (NRF). Here, we propose to maximise the capability and impact of this world-leading Facility by combining the 1.0 GHz spectrometer with a state-of-the-art 200 kHz MAS probe. We also propose to procure a chiller unit to provide increased capability for low- and room-temperature measurements - something which is required to counteract the frictional heating of the sample that results from fast MAS. The availability of the state-of-the-art 200 kHz MAS probe will significantly increase the capabilities of the UK High-Field Solid-State NMR National Research Facility and help the UK to maintain its world-leading position in solid-state NMR research. The combination of the 1.0 GHz spectrometer with such fast MAS will enable experiments to be performed at the highest possible resolution and sensitivity; this is critical for NMR experiments on 1H nuclei and in correlation with other nuclei such as, 13C and 15N in systems such as pharmaceuticals, protein complexes and plant cells. The combination of high magnetic field and fast MAS is also important for studying quadrupolar nuclei, which make up over two thirds of the periodic table and are of great importance in materials science, but suffer from additional broadening interactions that complicate their observation at low magnetic fields and MAS frequencies. Use of the hardware will be supported by the highly experienced Facility Management Team (FMT) who will use their technical expertise to help users maximise the capabilities of the equipment. The FMT will also drive forward new methodological developments based upon the investment, leading to wider impact in the solid-state NMR research community. In addition, the Facility will actively engage with the UK NMR community to promote and raise awareness of the new hardware capabilities. This will be done through close interaction with the recently-established Connect NMR UK network funded by EPSRC, and also through the Facility's existing programme to grow and diversify its user base beyond the NMR community through a range of outreach and engagement activities.