数字农科院2.0

Volume-Corrected Free Energy as a New Criterion for Structural Elucidation in Chemical-Tagging-Based Metabolomics

文献类型： 外文期刊

作者： Xiao, Hua-Ming;Peng, Xiao-Hui;Rao, Di;Zhao, Shuai;Hussain, Dilshad;Chen, Jian-Li;Luo, Dan;Wang, Dan;Lv, Xin;Wang, Xian;Wei, Fang;Chen, Hong

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期刊名称： ANALYTICAL CHEMISTRY

ISSN： 0003-2700

年卷期： 2023 年 95 卷 26 期

页码：

收录情况： SCIE（2023版） ; ; EI（2023版）

摘要： Chemicaltagging via possible derivatization reagentsalters metabolites'retention times, leading to different retention behavior during liquidchromatography-mass spectrometry (LC-MS) analysis. Incorporationof the retention time dimension can dramatically reduce false-positivestructural elucidation in chemical-tagging-based metabolomics. However,few studies predict the retention times of chemically labeled metabolites,especially requiring a simple, easy-to-access, accurate, and universalpredictor or descriptor. This pilot study demonstrates the applicationof volume-corrected free energy (VFE) calculation and region mappingas a new criterion to describe the retention time for structure elucidationin chemical-tagging-based metabolomics. The universality of VFE calculationis first evaluated with four different types of submetabolomes includinghydroxyl-group-, carbonyl-group-, carboxylic-group-, and amino-group-containingcompounds and oxylipins with similar chemical structures and complexisomers on reverse-phase LC. Results indicate a good correlation (r > 0.85) between VFE values and their correspondingretentiontimes using different technicians, instruments, and chromatographiccolumns, describing retention behavior in reverse-phase LC. Finally,the VFE region mapping is described for identifying 1-pentadecanolfrom aged camellia seed oil using three proposed steps, includingpublic database searching, VFE region mapping for its 12 isomers,and chemical standard matching. The possibility of VFE calculationof nonderivatized compounds in retention time prediction is also investigated,demonstrating its effectiveness on retention times with differentinfluence factors.

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