A Statistical Procedure to Selectively Detect Metabolite Signals in LC-MS Data Based on Using Variable Isotope Ratios

Lung Cheng Lin, Hsin Yi Wu, Vincent S. Tseng, Lien Chin Chen, Yu Chen Chang, Pao Chi Liao*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

The tracing of metabolite signals in LC-MS data using stable isotope-labeled compounds has been described in the literature. However, the filtering efficiency and confidence when mining metabolite signals in complex LC-MS datasets can be improved. Here, we propose an additional statistical procedure to increase the compound-derived signal mining efficiency. This method also provides a highly confident approach to screen out metabolite signals because the correlation of varying concentration ratios of native/stable isotope-labeled compounds and their instrumental response ratio is used. An in-house computational program [signal mining algorithm with isotope tracing (SMAIT)] was developed to perform the statistical procedure. To illustrate the SMAIT concept and its effectiveness for mining metabolite signals in LC-MS data, the plasticizer, di-(2-ethylhexyl) phthalate (DEHP), was used as an example. The statistical procedure effectively filtered 15 probable metabolite signals from 3617 peaks in the LC-MS data. These probable metabolite signals were considered structurally related to DEHP. Results obtained here suggest that the statistical procedure could be used to confidently facilitate the detection of probable metabolites from a compound-derived precursor presented in a complex LC-MS dataset.

Original languageEnglish
Pages (from-to)232-241
Number of pages10
JournalJournal of the American Society for Mass Spectrometry
Volume21
Issue number2
DOIs
StatePublished - 1 Feb 2010

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