A Single-Crystal X-ray Diffractometer for High-Power, High-Throughput Chemical Crystallography

我们要求支持最先进的Metaljet单晶x射线衍射仪，该衍射仪配备了自动机器人换样器。该设备将支持英国东南地区目前的各种研究项目，并将在未来实现更多。x射线晶体学是测定固体晶体结构的最重要的技术。英国以在晶体学方面的开创性发现而自豪，其中包括几项诺贝尔奖。今天，研究基地的实力使英国在晶体学方面处于世界领先地位。该技术的范围和影响是显著的，跨越化学、生命科学、材料科学、凝聚态物理和地球科学，并结合了广泛的工业和学术用户社区。我们提案的愿景是实现跨越长度尺度的快速结构测定，从小分子和超分子到化学生物系统和扩展固体。这些材料的例子包括催化剂、分子磁体、药物成分、聚合物、两亲体、结合生物靶标的药物分子、能源材料和金属有机框架。许多这些材料形成非常小的晶体，很难或不可能在现有的内部衍射仪上完全测量，这限制了结构信息的价值，并成为其下游实施的障碍。我们建议利用最近在衍射技术方面取得的惊人进展，包括具有前所未有的高亮度的x射线束和具有非常高灵敏度的探测器的可用性，这将使此类晶体的测量成为可能。由此产生的信息将有助于为感兴趣的材料建立更准确的结构-功能关系。自动机器人换样机将提供改变游戏规则的能力。传统的单晶测量方法可能是耗时的，需要动手努力安装，中心和测量单个晶体。该机器人可以在不需要人工干预的情况下对单晶进行多次连续测量。然后，自动化可以对晶体的质量进行排序，并选择最好的晶体进行进一步的测量。这将对大多数用户群产生直接的好处，他们的样本将在苏塞克斯进行全面测量。它还将使需要在高要求同步加速器上进一步测量样品的用户受益，因为可以提前识别最佳晶体，确保有效利用光束时间。该设备及其研究将与EPSRC在物理科学、量子技术、医疗保健技术和未来制造业方面的主题保持一致。拟议中的设备将为EPSRC在用户群中至少20个研究领域的投资增加重大价值。这将随着衍射仪的使用寿命而增长。英国在分析科学方面处于世界领先地位。x射线晶体学，以及其他分析方法，如核磁共振光谱，显微镜和质谱，是最重要的研究的核心。因此，我们项目的一个主要目标是在更广泛的意义上加强分析科学的国家战略供应。

We request support for a state-of-the-art Metaljet single-crystal X-ray diffractometer equipped with an automated robotic sample changer. This equipment will underpin a variety of current research projects in the South-East region of the UK and will enable many more in the future.X-ray crystallography is the most important technique for determining the structures of crystalline solids. The UK boasts a history of pioneering discovery in crystallography, including several Nobel Prizes. Today, the strength of the research base is such that the UK leads the world in crystallography. The reach and impact of the technique is remarkable, spanning chemistry, life sciences, materials science, condensed matter physics and earth sciences, and incorporating a broad community of industrial and academic users. The vision for our proposal is to enable rapid structure determination across length scales, from small molecules and supramolecules to chemical-biological systems and extended solids. Examples of these materials include catalysts, molecular magnets, pharmaceutical ingredients, polymers, amphiphiles, drug molecules bound to biological targets, energy materials and metal-organic frameworks. Many of these materials form as very small crystals that are difficult or impossible to measure in full on existing in-house diffractometers, which limits the value of the structural information and acts as a barrier to its downstream implementation. We propose to use striking recent advances in diffraction technology, including the availability of X-ray beams with unprecedentedly high brilliance and detectors with very high sensitivity, that will enable the measurement of such crystals. The resulting information will enable the development of more accurate structure-function relationships for the materials of interest.The automated robotic sample changer will provide game-changing capability. Conventional approaches to single-crystal measurements can be time-consuming, requiring hands-on effort to mount, centre and measure individual crystals. The robot will allow multiple consecutive measurements of single crystals without the need for human intervention. Automation then allows the quality of the crystals to be ranked and the best one selected for further measurements. This will be of immediate benefit to the majority of the user base, whose samples will be measured in full in Sussex. It will also benefit users with samples that require further measurement at high-demand synchrotrons because the best crystals can be identified in advance, ensuring efficient use of beamtime.The equipment and the research it will enable are aligned with EPSRC Themes in Physical Sciences, Quantum Technology, Healthcare Technologies and Manufacturing the Future. The proposed equipment will add significant value to EPSRC investment in at least 20 reseach areas across the user base. This will grow over the lifetime of the diffractometer.The UK is world-leading in analytical science. X-ray crystallography, along with other analytical methods such as NMR spectroscopy, microscopy, and mass spectrometry, are at the heart of the most important research. A major aim of our project is, therefore, to enhance national strategic provision in analytical science in a broader sense.