STRUCTURE DETERMINATION BY TRIPLE QUAD MASS SPECTROMETRY

通过三重四极杆质谱法确定结构

• 批准号: 3275550
• 负责人: CHRISTIE G ENKE
• 金额: $ 7.63万
• 依托单位: MICHIGAN STATE UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 1980
• 资助国家: 美国
• 起止时间: 1980-07-01 至 1986-06-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/3275550
• 关键词: artificial intelligence; chemical group; chemical information system; chemical structure; computer graphics /printing; gas chromatography mass spectrometry; hydrocarbons; ionization; organic chemicals

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.

拟议研究的目标是评估和开发技术， 三重四极质谱计在生物医学中的应用 分子结构的测定。 三重四极质量 在TQMS中，来自源的离子在第一次质谱分析中通过质量选择。 四极，然后经历碎片化或反应性碰撞， 非质量选择中心四极中的中性分子。 离子 碰撞产物然后由第三四极进行质量分析， 侦测 这是一种形式的质谱（MS/MS）。 使用TQMS或MS/MS， 可以获得源中产生的每个“母”离子的光谱。 这个三维光谱集合包含了更多的信息 比普通的质谱图更准确。 这是一个目标， 建议推断这些光谱中包含的结构信息， 将子光谱与来自大量 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）继续努力确定结构 子光谱中的变化所包含的信息， 离子内能、离子动能和碰撞气体压力， 确定合理的和可重复的“标准”条件， 收集光谱数据库，2）开发 搜索和排序程序，将产生化合物的清单， 产生离子的数据库给出了类似于那些 一种未知化合物 3)算法的发展，以确定从 化合物的列表，那些可能是 未知化合物并从中产生一系列可能的结构， 4）在仪器和数据库方面作了一定的改进 管理软件，以促进上述目标。 高效有机 结构分析是合成、环境和 药物化学家以及毒理学家和病理学家。