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An Improved MatchedIonsFinder Algorithm for Refining ion Feature Assignments among Chromatograms in Liquid Chromatography-Mass Spectrometry

Naoki Yamamoto 1, Takeshi Ara 1, Nozomu Sakurai 1, Hideyuki Suzuki 1, Daisuke Shibata 1, and Taneaki Tsugane 2
1. Kazusa DNA Research Institute, 2-6-7 Kazusa-Kamatari, Kisarazu, Chiba 292-0818, Japan
2. Chiba Prefectural Agriculture Research Center, Daizenno-Cho 808, Midori-ku, Chiba, Chiba 266-0006, Japan

Abstract—Liquid chromatography-mass spectrometry (LC-MS) analysis is a well-known and powerful tool for metabolite analysis. To identify common or unique metabolites between samples, detected features of identical ions in LC-MS are assigned among chromatograms using analytical software. In general, most ion feature assignments between chromatograms are correct, but some parts of assignments must be corrected. To address this issue, we previously established an algorithm to refine feature assignments and provided a software tool MatchedIonsFinder. In this report, we describe an improved algorithm of MatchedIonsFinder for enhanced accuracy in feature assignments. The new algorithm optimizes MS/MS spectra to specify features of identical ions among chromatograms. Sample order dependency in the new algorithm was also eliminated. The effectiveness of the new algorithm was tested in a metabolome data set.

Index Terms—comparative metabolome analysis, feature alignment, LC-MS, mass spectrometry

Cite: Naoki Yamamoto, Takeshi Ara, Nozomu Sakurai, Hideyuki Suzuki, Daisuke Shibata, and Taneaki Tsugane, "An Improved MatchedIonsFinder Algorithm for Refining ion Feature Assignments among Chromatograms in Liquid Chromatography-Mass Spectrometry," Journal of Life Sciences and Technologies, vol. 4, no. 2, pp. 75-78, December 2016. doi: 10.18178/jolst.4.2.75-78
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