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. 2012 Sep;30(9):826-8.
doi: 10.1038/nbt.2348.

An accelerated workflow for untargeted metabolomics using the METLIN database

Ralf Tautenhahn  1 , Kevin Cho, Winnie Uritboonthai, Zhengjiang Zhu, Gary J Patti, Gary Siuzdak
Affiliations

An accelerated workflow for untargeted metabolomics using the METLIN database

Ralf Tautenhahn et al. Nat Biotechnol. 2012 Sep.
No abstract available

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Figures

Figure 1
Figure 1
Schematic representation of the traditional metabolomic workflow involving six steps and the new METLIN-based workflow with only two steps. In the two-step autonomous workflow, MS and MS data are acquired simultaneously during profiling and searched in the METLIN database for automated identification, thereby reducing the time of the workflow from days/weeks to minutes/hours.
Figure 2
Figure 2
Estimate of physiological relevance of metabolite coverage in metabolomic databases. Metabolites from human serum and E.coli were isolated, analyzed in both positive and negative mode by ESI-QTOF mass spectrometry, and the mass of each was searched with a tolerance of 5 ppm in METLIN, LipidMaps, HMDB, and MassBank. LipidMaps contains primarily data on lipids, a subset of the metabolome, but was included in the comparison for the sake of completeness. The total number of features detected that were searched was 12,170 for human serum and 11,641 for E.coli. The number of hits on the basis of accurate mass is shown in light blue and light red. The subset of those hits that also contain tandem mass spectral data is shown in dark blue and dark red, respectively.
See this image and copyright information in PMC

References

    1. Yanes O, et al. Metabolic oxidation regulates embryonic stem cell differentiation. Nat Chem Biol. 2010;6:411–417. doi:10.1038/nchembio.364. - PMC - PubMed
    1. Patti GJ, et al. Metabolomics Implicates Altered Sphingolipid Metabolites in Chronic Pain of Neuropathic Origin. Nature Chemical Biology. (in press) - PMC - PubMed
    1. https://xcmsonline.scripps.edu.
    1. Smith CA, Want EJ, O’Maille G, Abagyan R, Siuzdak G. XCMS: processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching, and identification. Anal Chem. 2006;78:779–787. doi:10.1021/ac051437y. - PubMed
    1. Smith CA, et al. METLIN: a metabolite mass spectral database. Ther Drug Monit. 2005;27:747–751. - PubMed

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