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Sample-Specific Metabolites Library with Retention Neighbor: an Improved Identification and Quantitation Strategy for Gas Chromatography–Mass Spectrometry-Based Metabolomics

Authors
  • Yong Li,1
  • Pang, Tao1
  • Shi, Jun-Li1
  • Lu, Xiu-Ping1
  • Li, Yong-Ping1
  • Lin, Qian2
  • 1 Yunnan Academy of Tobacco Agricultural Sciences, Yuxi, 653100, China , Yuxi (China)
  • 2 Yuxi Normal University, Yuxi, 653100, P. R. China , Yuxi (China)
Type
Published Article
Journal
Journal of Analytical Chemistry
Publisher
Pleiades Publishing
Publication Date
Jul 03, 2021
Volume
76
Issue
7
Pages
844–853
Identifiers
DOI: 10.1134/S1061934821070108
Source
Springer Nature
Keywords
Disciplines
  • Articles
License
Yellow

Abstract

AbstractIn this study, the idea of sample-specific metabolites library with retention neighbor was presented for better identification and quantitation of metabolites. Compared with universal libraries, the established library was found to have significantly improved match indices (similarity, reverse, and probability), indicating better identification of metabolites. For quantitative metabolic profiling of temperature treated tobacco samples, the established method integrated and aligned 175 metabolites with no missing value, better than the widely used metabolomics software including XCMS Online, MetaboliteDetector, SpectConnect, and ChromaTOF. Partial least squares discriminant analysis models were also used for quantitative evaluation and the established method produced better values of model parameters than the compared software, indicating a better model was established using the present method.

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