Advances in structure elucidation of small molecules using mass spectrometry.
Advances in structure elucidation of small molecules using mass spectrometry.
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DOI：
10.1007/s12566-010-0015-9
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发表时间：
2010-12
期刊：
影响因子：
--
通讯作者：
Fiehn, Oliver
中科院分区：
文献类型：
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作者：
Kind, Tobias;Fiehn, Oliver
利用质谱法对小分子进行结构解析在现代生命科学和生物分析方法中起着重要作用。本文综述了不同的软、硬电离技术和现代质谱仪的优点，如质量分辨能力、质量准确度、同位素丰度准确度、精确质量多级MS（n）能力，以及混合质谱和正交色谱方法。后一部分讨论了质谱数据处理策略，其中包括背景和噪声扣除，加合物的形成和检测，电荷状态测定，准确的质量测量，元素组成测定，以及复杂的数据依赖的离子图和离子树设置。概述了串联质谱和多级MS（n）质谱的质谱库搜索算法以及结合联合收割机多级质谱的质谱树库的重要性。连续的章节讨论了质谱裂解途径，生物转化反应和药物代谢研究，质谱模拟和生成的计算机质谱，专家系统的质谱解释，以及使用计算化学来解释气相现象。单章讨论了数据处理的联用方法，包括质谱去卷积干净的质谱，化学信息学方法和结构保留关系，保留指数预测气相色谱和液相色谱。最后一节回顾了质谱电子数据共享的现状，并讨论了软件开发对小分子结构解析的重要性。本文的在线版本（doi：10.1007/s12566-010-0015-9）包含补充材料，可供授权用户使用。
The structural elucidation of small molecules using mass spectrometry plays an important role in modern life sciences and bioanalytical approaches. This review covers different soft and hard ionization techniques and figures of merit for modern mass spectrometers, such as mass resolving power, mass accuracy, isotopic abundance accuracy, accurate mass multiple-stage MS(n) capability, as well as hybrid mass spectrometric and orthogonal chromatographic approaches. The latter part discusses mass spectral data handling strategies, which includes background and noise subtraction, adduct formation and detection, charge state determination, accurate mass measurements, elemental composition determinations, and complex data-dependent setups with ion maps and ion trees. The importance of mass spectral library search algorithms for tandem mass spectra and multiple-stage MS(n) mass spectra as well as mass spectral tree libraries that combine multiple-stage mass spectra are outlined. The successive chapter discusses mass spectral fragmentation pathways, biotransformation reactions and drug metabolism studies, the mass spectral simulation and generation of in silico mass spectra, expert systems for mass spectral interpretation, and the use of computational chemistry to explain gas-phase phenomena. A single chapter discusses data handling for hyphenated approaches including mass spectral deconvolution for clean mass spectra, cheminformatics approaches and structure retention relationships, and retention index predictions for gas and liquid chromatography. The last section reviews the current state of electronic data sharing of mass spectra and discusses the importance of software development for the advancement of structure elucidation of small molecules. The online version of this article (doi:10.1007/s12566-010-0015-9) contains supplementary material, which is available to authorized users.