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项目联合支持。纽约州立大学石溪分校正在开发一种具有可变温度和离子阱功能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、结构和光谱特征，以支持Christopher Johnson教授及其同事Eszter Boros、Karena Chapman和Michael White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等领域的研究。串联质谱法有助于电离分子的分离，作为空间或时间的函数。正在开发的仪器使用质谱法分离分析物，并使用可变温度陷阱产生弱结合或瞬态生物分子复合物。电子散射和振动光谱直接集成来确定样品的结构和分子间相互作用。该仪器提高了许多院系各级学生的教育、研究和教学努力，并为附近的机构提供了可访问性。变温离子阱质谱计奖旨在加强各级的研究和教育，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。研究的重点是一种仪器的发展，产生异构体特异性的热化学和双分子和多分子复合物的结构分析。仪器的进步包括在从低温到高温的环境中操作，这是产生或分离弱结合或瞬态双分子复合物及其热化学分析所必需的条件。该平台便于通过电子散射测量对配合物进行直接的定量结构分析，以及对配合物的结构和分子间相互作用进行振动光谱分析。将这些技术集成到一个仪器平台中，可以跟踪结合平衡作为离子阱温度的函数，以确定气相结合焓和熵。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配合物中的原子-原子距离来揭示这些配合物的结构。该奖项反映了美国国家科学基金会的法定使命，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.