West Coast Metabolomics Center, UC Davis, Davis, California, USA.
Department of Chemistry, UC Davis, Davis, California, USA.
Nat Methods. 2018 Jan;15(1):53-56. doi: 10.1038/nmeth.4512. Epub 2017 Nov 27.
Novel metabolites distinct from canonical pathways can be identified through the integration of three cheminformatics tools: BinVestigate, which queries the BinBase gas chromatography-mass spectrometry (GC-MS) metabolome database to match unknowns with biological metadata across over 110,000 samples; MS-DIAL 2.0, a software tool for chromatographic deconvolution of high-resolution GC-MS or liquid chromatography-mass spectrometry (LC-MS); and MS-FINDER 2.0, a structure-elucidation program that uses a combination of 14 metabolome databases in addition to an enzyme promiscuity library. We showcase our workflow by annotating N-methyl-uridine monophosphate (UMP), lysomonogalactosyl-monopalmitin, N-methylalanine, and two propofol derivatives.
通过整合三种 cheminformatics 工具，可以鉴定出不同于经典途径的新型代谢物：BinVestigate，它查询 BinBase 气相色谱-质谱（GC-MS）代谢组数据库，将未知物与超过 110000 个样本的生物元数据相匹配；MS-DIAL 2.0，一种用于高分辨率 GC-MS 或液相色谱-质谱（LC-MS）色谱解卷积的软件工具；以及 MS-FINDER 2.0，一种结构解析程序，它使用除了酶混杂文库之外的 14 种代谢组数据库的组合。我们通过注释 N-甲基-尿苷单磷酸（UMP）、溶血单半乳糖基-单棕榈酸甘油酯、N-甲基丙氨酸和两种丙泊酚衍生物来展示我们的工作流程。
