STRUCTURE DETERMINATION BY TRIPLE QUAD MASS SPECTROMETRY

这项研究的目标是开发串联质量的全部能力 光谱分析用于常规的有机结构测定。串联的质量 光谱分析或MS/MS是通过第一质量选择来源的离子 分析器，然后与中性分子在 碰撞区域。碰撞过程中产生的离子产物 通过第二个质量过滤器和离子检测器进行质量分析。特价商品 MS/MS为结构鉴定提供的潜力来自于 正常质量中每个离子的单独碎裂光谱 频谱。源中的每个离子物种都与一些亚结构有关 原始分子和这些物种中每一个物种的身份 从它的碎片光谱中推断出来。离子的直接关联 具有前驱体亚结构的碎裂谱只是众多碎裂谱中的一个 在整个MS/MS分子中可获得的结构信息类型 碎片化地图。要使这项潜在的强大技术在一般情况下 为了有用，有必要将知识库扩展到已知关系 MS/MS光谱特征与亚结构之间的关系，以获得分子 结构，并将整个 从仪器控制到最终结构输出的过程。 为了实现这一点，我们建议利用串列四极杆质量 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，并且频谱匹配功能链接到 这些数据库。这些现有的和可用的功能将合并在一起 具有智能控制器和专家系统，用于匹配、生成 和组织结构。我们的目标是建立一个自动化系统 分子结构的测定。该系统将用于 半自动模式，扩展光谱/子结构知识库。在……里面 测量模式，智能控制器将指导测量 获取最有可能解决剩余结构问题的数据的过程 不确定因素。这个项目结合了有机物质的领域 光谱学、仪器仪表和人工智能。这是相关的 与健康相关的研究，因为它有可能确定复杂的 结构(因此是以前未知的完整身份) 化合物，检测各种材料中特定寻找的亚结构或 混合物，并且只使用微克样品进行检测。

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.