MetEx: A Targeted Extraction Strategy for Improving the Coverage and Accuracy of Metabolite Annotation in Liquid Chromatography–High-Resolution Mass Spectrometry Data
MetEx: A Targeted Extraction Strategy for Improving the Coverage and Accuracy of Metabolite Annotation in Liquid Chromatography–High-Resolution Mass Spectrometry Data
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MetEx：提高液相色谱-高分辨率质谱数据中代谢物注释的覆盖范围和准确性的靶向提取策略
DOI：
10.1021/acs.analchem.1c04783
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发表时间：
2022
影响因子：
7.4
通讯作者：
Guowang Xu
中科院分区：
文献类型：
--
作者：
Fujian Zheng;Lei You;Wangshu Qin;Runze Ouyang;Wangjie Lv;Lei Guo;Xin Lu;Enyou Li;Xinjie Zhao;Guowang Xu
液相色谱-高分辨率质谱（LC-HRMS）是非靶向代谢组学研究中最常用的平台，但化合物注释是一个挑战。在这项工作中，我们开发了一种新的LC-HRMS数据靶向提取方法，称为MetEx，用于代谢物注释。MetEx包含来自免费光谱数据库（包括莫纳和KEGG）的30620种代谢物的保留时间（tR）、MS 1和MS 2信息。通过GNN-RT模型计算了数据库中95.4%的化合物的tR值。还使用CFM-ID预测了39.4%化合物的MS 2光谱。考虑到化学覆盖率和准确的代谢物分配，MetEx最初在634种标准品的混合物上进行了检查，随后应用于人血浆（NIST SRM 1950）、人尿液、HepG 2细胞、小鼠肝组织和小鼠粪便。MetEx在我们的仪器中检测到的253种标准品中正确分配了252种。与XCMS、MS-DIAL和MZmine 2相比，该平台还提供了生物样品中多8.0-44.2%的化合物。MetEx是用R语言实现和可视化的，可以在http://www.metaboex.cn/MetEx上免费获得。
Liquid chromatography-high-resolution mass spectrometry (LC-HRMS) is the most popular platform for untargeted metabolomics studies, but compound annotation is a challenge. In this work, we developed a new LC-HRMS data-targeted extraction method called MetEx for metabolite annotation. MetEx contains the retention time (tR), MS1, and MS2 information of 30 620 metabolites from freely available spectral databases, including MoNA and KEGG. The tR values of 95.4% of the compounds in our database were calculated by the GNN-RT model. The MS2 spectra of 39.4% compounds were also predicted using CFM-ID. MetEx was initially examined on a mixture of 634 standards, considering chemical coverage and accurate metabolite assignment, and later applied to human plasma (NIST SRM 1950), human urine, HepG2 cells, mouse liver tissue, and mouse feces. MetEx correctly assigned 252 out of 253 standards detected in our instruments. The platform also provided 8.0-44.2% more compounds in the biological samples compared to XCMS, MS-DIAL, and MZmine 2. MetEx is implemented and visualized in R and freely available at http://www.metaboex.cn/MetEx.