Volume-Corrected Free Energy as a New Criterion for Structural Elucidation in Chemical-Tagging-Based Metabolomics
文献类型: 外文期刊
第一作者: Xiao, Hua-Ming
作者: Xiao, Hua-Ming;Peng, Xiao-Hui;Rao, Di;Wang, Dan;Lv, Xin;Wei, Fang;Chen, Hong;Peng, Xiao-Hui;Wang, Xian;Zhao, Shuai;Hussain, Dilshad;Chen, Jian-Li;Luo, Dan;Wei, Fang
作者机构:
期刊名称:ANALYTICAL CHEMISTRY ( 影响因子:7.4; 五年影响因子:7.0 )
ISSN: 0003-2700
年卷期: 2023 年 95 卷 26 期
页码:
收录情况: SCI
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.
分类号:
- 相关文献
作者其他论文 更多>>
-
Integrated metabolomics and transcriptomics reveals difference involved in flavonoid and indole alkaloids biosynthesis in potato tuber flesh
作者:Wu, Juan;Ma, Yanhong;Zhang, Zhicheng;Zhang, Sheng;Wu, Xiaojuan;Wang, Peijie;Xie, Rui;Lu, Chunxing;Zhang, Zhicheng;Wang, Dan;Ma, Yanhong
关键词:Colored potato tuber flesh; HybridsF1; Flavonoid; Indole alkaloids; Correlation analysis
-
Methods for detection and quantification of gelatin from different sources
作者:Hassan, Mahjabeen;Hussain, Dilshad;Kanwal, Tehreem;Musharraf, Syed Ghulam;Xiao, Hua-Ming
关键词:Porcine gelatin; Bovine gelatin; Donkey hide; Halal-authentication; Adulteration; Biomarkers peptides
-
Flavor precursors identification and thermal degradation mechanisms of glucoerucin in fragrant rapeseed oil
作者:Zhou, Qi;Zheng, Chang;Wei, Fang;Yang, Yini
关键词:Rapeseed; Widely targeted metabolism; Glucoerucin; Fragrant rapeseed oil; Thermally induced aroma; Models
-
Roles of substrates in removing antibiotics and antibiotic resistance genes in constructed wetlands: A review
作者:Cui, Erping;Gao, Feng;Cui, Erping;Zhou, Zhenchao;Chen, Hong;Li, Jianan
关键词:Comblned > Single soll; sand; gravel substrates; Others; speci& good removal; Constructed wetlands; Substrates; Antibiotics; Antibiotic resistance genes; Removal
-
A multi-omics integrative network map of maize
作者:Han, Linqian;Zhong, Wanshun;Qian, Jia;Jin, Minliang;Tian, Peng;Zhu, Wanchao;Sun, Yonghao;Feng, Jia-Wu;Chen, Guo;Farid, Babar;Li, Ruonan;Xiong, Zimo;Li, Juan;Luo, Zi;Du, Dengxiang;Chen, Sijia;Jin, Qixiao;Li, Jiaxin;Li, Zhao;Liang, Yan;Jin, Xiaomeng;Peng, Yong;Zheng, Chang;Chen, Ling-Ling;Li, Qing;Yan, Jianbing;Yang, Fang;Li, Lin;Han, Linqian;Zhong, Wanshun;Qian, Jia;Jin, Minliang;Tian, Peng;Zhu, Wanchao;Sun, Yonghao;Li, Juan;Luo, Zi;Jin, Qixiao;Li, Zhao;Li, Qing;Yan, Jianbing;Yang, Fang;Li, Lin;Zhang, Hongwei;Liu, Xiangguo;Ye, Xinnan;Yin, Yuejia;Chen, Guo;Farid, Babar;Tian, Zhihui;Chen, Hong;Li, Weifu
关键词:
-
Tracking antibiotic resistance genes in microplastic-contaminated soil
作者:Wu, Changcai;Song, Xianpeng;Wang, Dan;Ma, Yajie;Ren, Xiangliang;Hu, Hongyan;Shan, Yongpan;Ma, Xiaoyan;Cui, Jinjie;Ma, Yan;Wu, Changcai;Ren, Xiangliang;Hu, Hongyan;Ma, Xiaoyan;Cui, Jinjie;Ma, Yan
关键词:Plastic mulch film; Microplastics; Soil; Antibiotic resistance genes; Metagenomics
-
Characterization of avain metapneumovirus subgroup C isolated from chickens in Beijing, China
作者:Wang, Jing;Wei, Li;Yan, Xv;Zhu, Shanshan;Quan, Rong;Li, Zixuan;Wang, Dan;Jiang, Haijun;Song, Jiangwei;Hou, Lei;Liu, Jue;Hou, Lei;Liu, Jue
关键词:avian metapneumovirus subgroup C (aMPV; C); isolation and characterization; respiratory disease; nucleoprotein gene sequencing; pathogenicity