Prediction of metabolite identity from accurate mass, migration time prediction and isotopic pattern information in CE-TOFMS data

Masahiro Sugimoto, Akiyoshi Hirayama, Martin Robert, Shinobu Abe, Tomoyoshi Soga, Masaru Tomita

研究成果: Article査読

64 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)2311-2318
ページ数8
ジャーナルELECTROPHORESIS
31
14
DOI
出版ステータスPublished - 2010 7月 1

ASJC Scopus subject areas

  • 分析化学
  • 生化学
  • 臨床生化学

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