基于特征的分子网络用于代谢物注释。

Feature-Based Molecular Networking for Metabolite Annotation.

机构信息

Department of Pharmaceutical Sciences, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of Colorado, Aurora, CO, USA.

出版信息

Methods Mol Biol. 2020;2104:227-243. doi: 10.1007/978-1-0716-0239-3_13.

DOI:10.1007/978-1-0716-0239-3_13

PMID:31953821

Abstract

The Global Natural Product Social Molecular Networking (GNPS) platform leverages tandem mass spectrometry (MS/MS) data for annotation of compounds. Molecular networks aid in the visualization of the chemical space within a metabolomics experiment. Recently, molecular networking has been combined with feature detection methods to yield Feature-Based Molecular Networking (FBMN). FBMN allows for the discrimination of isomers within the molecular network, incorporation of quantitative information generated by the feature detection tools into visualization of the molecular network, and compatibility with forthcoming in silico annotation tools. This chapter provides step-by-step methods for generating a molecular network to annotate microbial natural products using the Global Natural Product Social Molecular Networking (GNPS) Feature-Based Molecular Networking (FBMN) workflow.

摘要

全球天然产物社交分子网络（GNPS）平台利用串联质谱（MS/MS）数据对化合物进行注释。分子网络有助于可视化代谢组学实验中的化学空间。最近，分子网络已与特征检测方法结合使用，产生基于特征的分子网络（FBMN）。FBMN 允许在分子网络中区分异构体，将特征检测工具生成的定量信息纳入分子网络的可视化，并与即将推出的计算机注释工具兼容。本章提供了使用全球天然产物社交分子网络（GNPS）基于特征的分子网络（FBMN）工作流程生成分子网络以注释微生物天然产物的逐步方法。