Vitale Giovanni Andrea, Xia Shu-Ning, Dührkop Kai, Zare Shahneh Mohammad Reza, Brötz-Oesterhelt Heike, Mast Yvonne, Brungs Corinna, Böcker Sebastian, Schmid Robin, Wang Mingxun, Hughes Chambers C, Petras Daniel
Department of Microbial Bioactive Compounds, Interfaculty Institute of Microbiology and Infection Medicine (IMIT), University of Tübingen, Tübingen, Germany.
Chair for Bioinformatics, Institute for Computer Science, Friedrich Schiller University Jena, Jena, Germany.
Nat Commun. 2025 Jul 26;16(1):6911. doi: 10.1038/s41467-025-61240-z.
Metabolite identification in non-targeted mass spectrometry-based metabolomics remains a major challenge due to limited spectral library coverage and difficulties in predicting metabolite fragmentation patterns. Here, we introduce Multiplexed Chemical Metabolomics (MCheM), which employs orthogonal post-column derivatization reactions integrated into a unified mass spectrometry data framework. MCheM generates orthogonal structural information that substantially improves metabolite annotation through in silico spectrum matching and open-modification searches, offering a powerful new toolbox for the structure elucidation of unknown metabolites at scale.
由于光谱库覆盖范围有限以及预测代谢物碎片化模式存在困难，基于非靶向质谱的代谢组学中的代谢物鉴定仍然是一项重大挑战。在此，我们引入了多重化学代谢组学（MCheM），它采用了整合到统一质谱数据框架中的正交柱后衍生反应。MCheM生成正交结构信息，通过计算机模拟光谱匹配和开放修饰搜索，显著改善代谢物注释，为大规模解析未知代谢物的结构提供了一个强大的新工具箱。
