Reproducible molecular networking of untargeted mass spectrometry data using GNPS
Reproducible molecular networking of untargeted mass spectrometry data using GNPS
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DOI：
10.1038/s41596-020-0317-5
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发表时间：
2020-05-13
期刊：
影响因子：
14.8
通讯作者：
Dorrestein, Pieter C.
中科院分区：
文献类型：
--
作者：
Aron, Allegra T.;Gentry, Emily C.;Dorrestein, Pieter C.
全球天然产物社会分子网络(GNPS)是一个交互式在线小分子聚焦串联质谱仪(MS2)数据管理和分析基础设施。它的目的是为无目标的MS2数据集提供尽可能多的化学洞察，并将这种化学洞察与用户潜在的生物学问题联系起来。这可以在一次液相色谱(LC)-MS2实验中或在储存库规模上执行。GNPS-MASK是一个公共数据储存库，用于存储带有样本信息(元数据)和注释的MS2频谱的非定向MS2数据。可以使用GNPS基础设施对这些可公开获取的数据进行注释和更新，以保持对所有更改的连续记录。这一知识在所有公共数据中传播；它是一个活的数据集。分子网络--GNPS平台中使用的主要分析工具之一--通过计算MS2光谱之间的关系作为光谱相似性，创建了一个结构化的数据表，反映了串联质谱学实验中捕获的分子多样性。该协议提供了创建可重现的、高质量的分子网络的逐步说明。出于培训的目的，读者被引导通过90到120分钟的程序，该程序从回忆示例公共数据集及其样本信息开始，并继续创建和解释分子网络。每个数据分析工作都可以共享或克隆，以传播获得的知识，从而传播信息，从而发现分子、代谢途径和生态系统/群落相互作用。全球天然产品社会分子网络(GNPS)是一个在线串联质谱学(MS2)数据管理和分析基础设施。本协议描述了如何使用GNPS来探索上传的代谢组学数据。
Global Natural Product Social Molecular Networking (GNPS) is an interactive online small molecule-focused tandem mass spectrometry (MS2) data curation and analysis infrastructure. It is intended to provide as much chemical insight as possible into an untargeted MS2 dataset and to connect this chemical insight to the user's underlying biological questions. This can be performed within one liquid chromatography (LC)-MS2 experiment or at the repository scale. GNPS-MassIVE is a public data repository for untargeted MS2 data with sample information (metadata) and annotated MS2 spectra. These publicly accessible data can be annotated and updated with the GNPS infrastructure keeping a continuous record of all changes. This knowledge is disseminated across all public data; it is a living dataset. Molecular networking-one of the main analysis tools used within the GNPS platform-creates a structured data table that reflects the molecular diversity captured in tandem mass spectrometry experiments by computing the relationships of the MS2 spectra as spectral similarity. This protocol provides step-by-step instructions for creating reproducible, high-quality molecular networks. For training purposes, the reader is led through a 90- to 120-min procedure that starts by recalling an example public dataset and its sample information and proceeds to creating and interpreting a molecular network. Each data analysis job can be shared or cloned to disseminate the knowledge gained, thus propagating information that can lead to the discovery of molecules, metabolic pathways, and ecosystem/community interactions.Global Natural Product Social Molecular Networking (GNPS) is an online tandem mass spectrometry (MS2) data curation and analysis infrastructure. This protocol describes how to use GNPS to explore uploaded metabolomics data.
Rhamnellosides a和b，ω-苯基戊烷脂肪酸酰胺酰胺从rhamnella franguloides的果实中进行了甘氨酸。
DOI：
10.3390/molecules23040752
发表时间：
2018-03-24
期刊：
Molecules (Basel, Switzerland)
影响因子：
--
作者：
Kang KB;Gao M;Kim GJ;Choi H;Sung SH
通讯作者：
Sung SH