Chemicalome and metabolome matching approach to elucidating biological metabolic networks of complex mixtures

Analytical Chemistry
Ping GongHaiping Hao

Abstract

Global metabolite identification of complex compound mixtures in biological systems is a very challenging task. Herein, we developed and validated a chemicalome to metabolome matching approach by taking herbal medicine as an example to delineate the metabolic networks of complex systems. This approach consists of five steps of data processing including raw data output, endogenous background subtraction, parent compound and metabolite differentiation, chemicalome to metabolome correlation, and the final validation via manual fragment comparison. Chemicalome to metabolome correlation, the core step of this approach, was performed based on matching the accurate mass differences of pseudomolecular ions between them with the accurate mass changes of known metabolic pathways and validating the matches by validation ions. A step-forward approach that confers a gradual identification of metabolites generated from different steps (1-4) and types (degradation, phase I/II, or mixed) of metabolic reactions was further proposed for chemicalome to metabolome matching. This approach was validated to be very useful and powerful for the metabolite identification of a single compound, a homologous compound mixture, and a complex herbal system. U...Continue Reading

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Citations

Apr 11, 2013·Evidence-based Complementary and Alternative Medicine : ECAM·Ke LanWei Jia
Mar 4, 2014·Trends in Pharmacological Sciences·Haiping HaoGuangji Wang
Nov 30, 2013·Evidence-based Complementary and Alternative Medicine : ECAM·Shulan SuYuping Tang
Apr 25, 2014·The American Journal of Clinical Nutrition·Augustin ScalbertDavid S Wishart
Aug 17, 2019·Journal of Chromatography. a·Guoxiu CaoHaiping Hao

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