STRUCTURE DETERMINATION BY TRIPLE QUAD MASS SPECTROMETRY

通过三重四极杆质谱法确定结构

• 批准号: 3275552
• 负责人: CHRISTIE G ENKE
• 金额: $ 8.35万
• 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 1990-06-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/3275552
• 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 this research is to develop the full capability of tandem mass spectrometry for routine organic structure determination. In tandem mass spectrometry, or MS/MS, ions from the source are selected by the first mass analyzer and then undergo fragmenting collision with neutral molecules in a collision region. The ionic products of the collision process are then mass analyzed by a second mass filter and ion detector. The special potential offered by MS/MS for structure determination comes from the individual fragmentation spectrum available for each ion in the normal mass spectrum. Each ion species in the source is related to some substructure of the original molecule and the identity of each of these species can be deduced from its fragmentation spectrum. The direct correlation of ion fragmentation spectra with precursor substructures is only one of many types of structural information available in the overall MS/MS molecular fragmentation map. To make this potentially powerful technique generally useful, it is necessary to extend the knowledge base to known relationships between MS/MS spectral features and substructures, to obtain the molecular structure from the identified substructures, and to automate the entire process from instrument control to final structure output. To accomplish this, we propose to utilize a tandem quadrupole mass spectrometer (TWMS) MS/MS instrument, spectrum and structure databases designed for MS/MS applications, and spectrum matching functions linked to these databases. These existing and available functions will be combined with an intelligent controller and expert systems for matching, generating, and organizing structures. The goal is an automated system for the determination of molecular structure. This system will be used in semi-automatic mode to extend the spectra/substructure knowledge base. In measurement mode, the intelligent controller will direct the measurement process to acquire the data most likely to resolve the remaining structural uncertainties. This project combines the fields of organic mass spectrometry, instrumentation, and artificial intelligence. It is relevant to health-related research because of its potential to determine complex structures (and therefore the complete identity) of previously unknown compounds, detect particular sought substructures in various materials or mixtures, and do so using only micrograms of sample.

本研究的目标是开发串联质量的全部能力 用于常规有机结构测定的光谱法。 串联质量 在第一质谱或MS/MS中，通过第一质谱选择来自源的离子。 分析仪，然后经历与中性分子在一个 碰撞区 碰撞过程的离子产物是 通过第二质量过滤器和离子检测器进行质量分析。 特别 MS/MS为结构测定提供的潜力来自于 正常质量下每个离子的单个碎片光谱 江西篇章 源中的每个离子种类都与某些子结构有关 原始分子和这些物种中的每一个的身份可以是 从它的碎片光谱推断出来的。 离子的直接相关 具有前体子结构的碎裂谱只是许多碎裂谱中的一个 在整个MS/MS分子中可用的结构信息类型 碎片图 为了使这种潜在的强大技术 有用，有必要将知识库扩展到已知关系 MS/MS光谱特征和亚结构之间的关系，以获得分子 结构，并自动化整个 从仪器控制到最终结构输出的过程。 为了实现这一点，我们建议利用串联四极质量 光谱仪（TWMS）MS/MS仪器、光谱和结构数据库 专为MS/MS应用而设计， 这些数据库。 这些现有的和可用的功能将被合并 通过智能控制器和专家系统来匹配，生成， 组织结构。 目标是一个自动化系统， 分子结构的测定。 该系统将用于 半自动模式扩展谱/子结构知识库。 在 在测量模式下，智能控制器将指导测量 获取最有可能解决剩余结构性问题的数据的过程 不确定性 这个项目结合了有机物质领域 光谱仪、仪器仪表和人工智能。 它是相关 与健康相关的研究，因为它有可能确定复杂的 结构（因此完整的身份）以前未知的 化合物，检测各种材料中特定的子结构， 混合物，并且仅使用微克的样品。