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

In 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...

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Bibliographic Details
Published in:Journal of analytical chemistry (New York, N.Y.) N.Y.), 2021-07, Vol.76 (7), p.844-853
Main Authors: Yong Li, Pang, Tao, Shi, Jun-Li, Lu, Xiu-Ping, Li, Yong-Ping, Lin, Qian
Format: Article
Language:English
Subjects:
Analytical Chemistry
Chemistry
Chemistry and Materials Science
Chromatography
Comparative analysis
Discriminant analysis
Gas chromatography
Instrument industry
International economic relations
Libraries
Mass spectrometry
Metabolites
Quantitative analysis
Software
Tobacco
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Summary:In 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.
ISSN:1061-9348
1608-3199
DOI:10.1134/S1061934821070108