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

用于高功率、高通量化学晶体学的单晶 X 射线衍射仪

• 批准号: EP/X013332/1
• 负责人: Richard Layfield
• 金额: $ 164.47万
• 依托单位: University of Sussex
• 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%2FX013332%2F1
• 关键词: Single; Crystal; ray; Diffractometer; Power

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.

我们要求支持具有自动机器人样品更换器的最先进的金属夹子单晶X射线衍射仪。该设备将支持英国东南部地区的各种当前研究项目，并将在将来启用更多研究。X射线晶体学是确定晶体固体结构的最重要技术。英国拥有晶体学中开创性发现的历史，其中包括几项诺贝尔奖。如今，研究基础的力量使英国以晶体学领导着世界。该技术的覆盖范围和影响非常出色，涵盖化学，生命科学，材料科学，凝结物理和地球科学，并融合了广泛的工业和学术用户社区。我们建议的愿景是实现从小分子和超分子到化学生物学系统和扩展固体的长度范围的快速结构测定。这些材料的例子包括催化剂，分子磁铁，药物成分，聚合物，两亲物，药物分子与生物学靶标，能源材料和金属有机框架结合。这些材料中的许多形成是很小的晶体，在现有内部衍射仪上很难或不可能完全测量，这限制了结构信息的价值，并充当其下游实施的障碍。我们建议使用衍射技术的最新进展，包括具有前所未有的高光彩的X射线梁和具有很高灵敏度的探测器，这将使能够测量此类晶体。最终的信息将使感兴趣材料的更准确的结构 - 功能关系的发展。自动机器人样品更换器将提供改变游戏规则的功能。单晶测量的常规方法可能是耗时的，需要动手努力安装，中心和测量单个晶体。机器人将允许多次连续测量单晶，而无需进行人工干预。然后，自动化允许对晶体的质量进行排名，并选择最佳的晶体进行进一步测量。这将对大多数用户群有直接的好处，其样本将以苏塞克斯为单位进行。它还将使用户使用样品有益于用户需要在高需求同时基因上进行进一步测量的样品，因为可以预先确定最佳晶体，以确保有效利用Beamtime。设备及其将启用的研究与物理科学中的EPSRC对齐，技术，医疗保健技术和制造未来。拟议的设备将为EPSRC投资在整个用户群的至少20个转发区域中增加重要价值。这将在衍射仪的一生中增长。英国在分析科学领域是领先的。 X射线晶体学以及其他分析方法（例如NMR光谱，显微镜和质谱法）是最重要的研究的核心。因此，我们项目的主要目的是在更广泛的意义上增强分析科学中的国家战略规定。