MRI: Development of a Mass Spectrometer for Isomer-selective Thermochemical, Structural, and Spectroscopic Characterization of Bimolecular Interactions

该奖项由主要研究仪器，化学测量和成像以及化学研究仪器计划共同支持。位于斯托尼布鲁克的纽约的州立大学正在开发一种具有可变温度和离子阱能力的电喷雾串联质谱仪，用于研究双分子相互作用的异构体选择性热化学、结构和光谱表征，以支持克里斯托弗约翰逊教授及其同事埃斯特·博罗斯、卡雷娜·查普曼和迈克尔·白色的研究。该仪器促进了生物化学、药物化学、无机化学、有机金属催化和物理化学领域的研究。串联质谱法促进了作为空间或时间的函数的电离分子的分离。正在开发的仪器使用质谱分离分析物，并使用可变温度阱产生弱结合或瞬时生物分子复合物。电子散射和振动光谱直接集成，以确定样品中的结构和分子间相互作用。该工具增强了许多部门各级学生的教育，研究和教学努力，并提供了在附近机构使用的无障碍环境。变温离子阱质谱仪开发奖旨在加强各级研究和教育，特别是在生物化学，药物化学，无机化学，有机金属催化和物理化学等领域。研究重点是开发一种仪器，对双分子和多分子复合物进行异构体特异性热化学和结构分析。仪器的进步包括从低温到高温的环境中的操作，弱结合或瞬态双分子复合物的产生或分离及其热化学分析所必需的条件。该平台有助于通过电子散射测量直接定量分析复合物的结构，以及结合复合物的结构和分子间相互作用的振动光谱分析。这些技术集成到一个单一的仪器平台，使跟踪结合平衡作为离子阱温度的函数，以确定气相结合熵和熵。此外，电子散射实验和对分布函数分析将通过量化裸分析物及其复合物中的原子-原子距离来揭示这些复合物的结构。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

This award is jointly supported by the Major Research Instrumentation, Chemical Measurement and Imaging, and the Chemistry Research Instrumentation Programs. The State University of New York at Stony Brook is developing an electrospray tandem mass spectrometer with variable temperature and ion trap capabilities for investigations of isomer-selective thermochemical, structural, and spectroscopic characterization of bimolecular interactions to support the research of Professor Christopher Johnson and colleagues Eszter Boros, Karena Chapman, and Michael White. This instrument facilitates research in the areas of biochemistry, medicinal chemistry, inorganic chemistry, organometallic catalysis, and physical chemistry. Tandem mass spectrometry facilitates the separation of ionized molecules as a function of space or time. The instrument being developed isolates analytes using mass spectrometry and generates weakly-bound or transient biomolecular complexes using variable temperature traps. Electron scattering and vibrational spectroscopy are directly integrated to determine structure and intermolecular interactions in samples. This instrument enhances the educational, research, and teaching efforts of students at all levels in many departments as well as provides accessibility for use at nearby institutions. The award for the development of a variable temperature ion trap mass spectrometer is aimed at enhancing research and education at all levels, especially in areas such as biochemistry, medicinal chemistry, inorganic chemistry, organometallic catalysis, and physical chemistry. Research focuses on the development of an instrument that generates isomer-specific thermochemical and structural analysis of bi- and polymolecular complexes. Instrument advances include operation in an environment ranging from cryogenic to elevated temperatures, conditions that are necessary for the generation or isolation of weakly-bound or transient bimolecular complexes and their thermochemical analysis. This platform facilitates the direct quantitative structural analysis of complexes via electron scattering measurements, and the vibrational spectroscopic analysis of structure and intermolecular interactions binding the complexes. The integration of these techniques into a single instrument platform enables the tracking of binding equilibria as a function of ion trap temperature to determine gas-phase binding enthalpies and entropies. In addition, electron scattering experiments and pair distribution function analysis will reveal the structures of these complexes by quantifying atom-atom distances in the bare analytes and their complexes.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.