METLIN: A Tandem Mass Spectral Library of Standards.
METLIN: A Tandem Mass Spectral Library of Standards.
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DOI：
10.1007/978-1-0716-0239-3_9
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发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Siuzdak, Gary
中科院分区：
文献类型：
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作者：
Montenegro-Burke, J Rafael;Guijas, Carlos;Siuzdak, Gary
非靶向质谱学代谢组学研究依赖于准确的数据库来识别代谢特征。利用独特的碎裂模式以及特有的解离路线，可以分别获得特定代谢物和分子类别的结构信息。在这里，我们描述了Metlin作为小分子分析资源的演变，以及用于查询数据库的工具(如片段相似性搜索和中性损失搜索)及其识别分子实体的工作流程。此外，我们还将讨论IsMETLIN的功能，这是一个同位素代谢物数据库，以及Metlin家族的最新成员Metlin-MRM，它有助于分析由三重四极杆仪器产生的定量质谱学数据。
Untargeted mass spectrometry metabolomics studies rely on accurate databases for the identification of metabolic features. Leveraging unique fragmentation patterns as well as characteristic dissociation routes, allows structural information to be gained for specific metabolites and molecular classes, respectively. Here we describe the evolution of METLIN as a resource for small molecule analysis as well as the tools (e.g. Fragment Similarity Search and Neutral Loss Search) used to query the database and their workflows for the identification of molecular entities. Additionally, we will discuss the functionalities of isoMETLIN, a database of isotopic metabolites, and the latest addition to the METLIN family, METLIN-MRM, which facilitates the analysis of quantitative mass spectrometry data generated with triple quadrupole instrumentation.