Abstract
Liquid chromatography–mass spectrometry (LC-MS) is one of the most popular technologies in metabolomics. The large-scale and unambiguous identification of metabolite structures remains a challenging task in LC-MS based metabolomics. Tandem mass spectral databases provide experimental and in silico MS/MS spectra to facilitate the identification of both known and unknown metabolites, which has become a gold standard method in metabolomics. In addition, metabolite knowledge databases offer valuable biological and pathway information of metabolites. In this chapter, we have briefly reviewed the most common and important tandem mass spectral and metabolite databases, and illustrated how they could be used for metabolite identification.
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Acknowledgments
The work has been supported by National Key R&D Program of China (2018YFA0800902), National Natural Science Foundation of China (Grants 21575151) and Chinese Academy of Sciences Major Facility-based Open Research Program. Z.-J. Z. is supported by Thousand Youth Talents Program.
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Yi, Z., Zhu, ZJ. (2020). Overview of Tandem Mass Spectral and Metabolite Databases for Metabolite Identification in Metabolomics. In: Li, S. (eds) Computational Methods and Data Analysis for Metabolomics. Methods in Molecular Biology, vol 2104. Humana, New York, NY. https://doi.org/10.1007/978-1-0716-0239-3_8
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DOI: https://doi.org/10.1007/978-1-0716-0239-3_8
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