STRUCTURE DETERMINATION BY TRIPLE QUAD MASS SPECTROMETRY

拟议研究的目标是评估和开发技术 三重四极质谱计在光谱分析中的应用 分子结构的测定。在三重四极质量中 光谱分析(TQMS)，来自源的离子在第一次按质量选择 四极杆，然后经历碎片或反应性碰撞(S) 非质量选择中心四极杆中的中性分子。《离子》 然后用第三个四极杆对碰撞产物进行质量分析 侦测。这是一种形式的质谱仪(MS/MS)。使用TQMS或MS/MS， 人们可以获得源中产生的每一个“母体”离子的光谱。 这一三维光谱集合包含了更多信息 关于样品而不是原始的质谱图。这是我们的目标之一 建议通过以下方式推断这些光谱中所包含的结构信息 子谱与大量的子谱的比较 具有已知和不同结构的化合物。拟议的研究包括 四个方面：1)我们继续努力确定结构 包含在子谱的变化中的信息 离子内能、离子动能和碰撞气体压强 确定合理且可重现的标准条件 为数据库数据库收集光谱，2)开发 将产生化合物列表的搜索和排序程序 该数据库产生的离子给出的子光谱类似于 一种未知的化合物。3)开发用于识别的算法 化合物的列表，这些共同子结构可能是 未知化合物并从它们产生可能结构的列表， 4)对仪器仪表和数据库进行一定的改进 管理软件为实现上述目标提供便利。高效有机食品 结构分析是综合、环境和环境领域的主要需求 制药化学家以及毒物学家和病理学家。

The goal of the proposed research is to evaluate and develop techniques for the application of the triple quadrupole mass spectrometer in the determination of molecular structure. In triple quadrupole mass spectrometry (TQMS), ions from the source are selected by mass in the first quadrupole and then undergo fragmenting or reactive collision(s) with neutral molecules in the non mass-selective center quadrupole. The ionic collision products are then mass-analysed by the third quadrupole before detection. This is a form mass spectrometry (MS/MS). With TQMS or MS/MS, one can obtain a spectrum for every "parent" ion produced in the source. This three-dimensional collection of spectra contains much more information about the sample than the oridinary mass spectrum. It is a goal of this proposal to deduce the structural information contained in these spectra by comparison of the daughter spectra with those from a large number of compounds with known and varied structure. The proposed research includes four areas: 1) a continuation of our effort to identify the structural information contained in the variations in daughter spectra with changes in ion internal energy, ion kinetic energy, and collision gas pressure and to identify reasonable and reproducible "standard" conditions for the collection of spectra for a data base library, 2) the development of searching and ranking procedures which will produce lists of compounds in the data base that produce ions that give daughter spectra similar to those of the unknown compound. 3) The development of algorithms to identify from the lists of compounds, those common substructures which might be part of the unknown compound and from them produce a list of possible structures, and 4) make certain improvements in the instrumentation and data base management software to facilitate the above goals. Efficient organic structural analysis is a major need among synthetic, environmental and pharaceutical chemists as well as toxicologists and pathologists.