MetEx, a Metabolomics Explorer Application for Natural Product Discovery.
MetEx, a Metabolomics Explorer Application for Natural Product Discovery.
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DOI：
10.1021/acschembio.1c00737
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发表时间：
2021-12-17
影响因子：
4
通讯作者：
Seyedsayamdost MR
中科院分区：
文献类型：
--
作者：
Covington BC;Seyedsayamdost MR
下一代DNA测序技术、生物信息学和基于质谱的代谢物检测的进步开创了天然产物发现的新时代。微生物次级代谢组是复杂的，特别是当沉默的生物合成基因被激活时，因此需要数据分析软件来探索和绘制所产生的多维数据集。为此，我们在此报告代谢组学探索者（MetEx），一个公开的web应用程序，用于分析平行液相色谱-耦合质谱（LC-MS）为基础的代谢组学数据。MetEx是一个高度交互式的应用程序，便于可视化和分析复杂的代谢组学数据集，包括保留时间，m/z和MS强度特征，作为数百个条件或触发子的函数。该软件能够从三维地图中对线索进行优先排序，从各种高阶图中提取二维切片，通过激发子化学型组织数据集，可定制的基于库的去复制，并自动评分线索选择。我们描述了MetEx在第一个uplc - ms引导的高通量激发子筛选中的应用，其中用750个激发子挑战了gladioli伯克霍尔德菌，并通过UPLC-Qtof-MS对结果进行了查询，随后用应用程序进行了分析。我们通过报告几个隐代代谢物组的激发子和发现新的有待鉴定的天然产物来证明MetEx的效用。
Advances in next-generation DNA sequencing technologies, bioinformatics, and mass spectrometry-based metabolite detection have ushered in a new era of natural product discovery. Microbial secondary metabolomes are complex, especially when otherwise silent biosynthetic genes are activated, and there is therefore a need for data analysis software to explore and map the resulting multidimensional datasets. To that end, we herein report the Metabolomics Explorer (MetEx), a publicly available web application for the analysis of parallel liquid chromatography-coupled mass spectrometry (LC–MS)-based metabolomics data. MetEx is a highly interactive application that facilitates visualization and analysis of complex metabolomics datasets, consisting of retention time, m/z, and MS intensity features, as a function of hundreds of conditions or elicitors. The software enables prioritization of leads from three-dimensional maps, extraction of two-dimensional slices from various higher order plots, organization of datasets by elicitor chemotypes, customizable library-based dereplication, and automatically scored lead selection. We describe the application of MetEx to the first UPLC–MS-guided high-throughput elicitor screen in which Burkholderia gladioli was challenged with 750 elicitors, and the resulting profiles were interrogated by UPLC-Qtof-MS and subsequently analyzed with the app. We demonstrate the utility of MetEx by reporting elicitors for several cryptic metabolite groups and by uncovering new natural products that remain to be characterized.
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DOI：
10.1007/s10295-019-02136-y
发表时间：
2019-03-01
影响因子：
3.4
作者：
Seyedsayamdost, Mohammad R.
通讯作者：
Seyedsayamdost, Mohammad R.
影响因子：
11.9
作者：
Nett M;Ikeda H;Moore BS
通讯作者：
Moore BS
影响因子：
15
作者：
Xu F;Nazari B;Moon K;Bushin LB;Seyedsayamdost MR
通讯作者：
Seyedsayamdost MR
影响因子：
4
作者：
Yoshimura A;Covington BC;Gallant É;Zhang C;Li A;Seyedsayamdost MR
通讯作者：
Seyedsayamdost MR
影响因子：
4.4
作者：
Doroghazi JR;Metcalf WW
通讯作者：
Metcalf WW