從CE-TOFMS中的精確質量數/遷移時間/同位素模式信息預測代謝物

Electrophoresis 2010 Jul :  31(14) :  2311–2318
Masahiro Sugimoto , Akiyoshi Hirayama, Martin Robert, Shinobu Abe, Tomoyoshi Soga, Masaru Tomita

Keywords:

    * CE-TOFMS;
    * Metabolite identification;
    * Metabolome;
    * Non-target analysis

Abstract

CE-TOFMS is a powerful method for profiling charged metabolites. However, the limited availability of metabolite standards hinders the process of identifying compounds from detected features in CE-TOFMS data sets. To overcome this problem, we developed a method to identify unknown peaks based on the predicted migration time (tm) and accurate m/z values. We developed a predictive model using 375 standard cationic metabolites and support vector regression. The model yielded good correlations between the predicted and measured tm (R=0.952 and 0.905 using complete and cross-validation data sets, respectively). Using the trained model, we subsequently predicted the tm for 2938 metabolites available from the public databases and assigned tentative identities to noise-filtered features in human urine samples. While 38.9% of the peaks were assigned metabolite names by matching with the standard library alone, the proportion increased to 52.2%. The proposed methodology increases the value of metabolomic data sets obtained from CE-TOFMS profiling.