The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
Automated workflows for accurate mass-based putative metabolite identification in LC/MS-derived metabolomic datasets
Open accessAbstract
Motivation: The study of metabolites (metabolomics) is increasingly being applied to investigate microbial, plant, environmental and mammalian systems. One of the limiting factors is that of chemically identifying metabolites from mass spectrometric signals present in complex datasets. Results: Three workflows have been developed to allow for the rapid, automated and high-throughput annotation and putative metabolite identification of electrospray LC-MS-derived metabolomic datasets. The collection of workflows are defined as PUTMEDID_LCMS and perform feature annotation, matching of accurate m/z to the accurate mass of neutral molecules and associated molecular formula and matching of the molecular formulae to a reference file of metabolites. The software is independent of the instrument and data pre-processing applied. The number of false positives is reduced by eliminating the inaccurate matching of many artifact, isotope, multiply charged and complex adduct peaks through complex interrogation of experimental data. Availability: The workflows, standard operating procedure and further information are publicly available at http://www.mcisb.org/resources/putmedid.html. Contact: warwick.dunn@manchester.ac.uk
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Cites
Sumner, L. W., Amberg, A., Barrett, D., Beale, M. H., Beger, R., Daykin, C. A., Fan, T. W.-M., Fiehn, O., Goodacre, R., Griffin, J. L., et al. (2007) · Metabolomics · doi:10.1007/s11306-007-0082-2 · Cited by 5,368
Self-citationIn silico fragmentation for computer assisted identification of metabolite mass spectra
Wolf, S., Schmidt, S., Müller-Hannemann, M., & Neumann, S. (2010) · BMC Bioinformatics · doi:10.1186/1471-2105-11-148 · Cited by 698
Metabolomics-assisted breeding: a viable option for crop improvement?
Fernie, A. R., & Schauer, N. (2009) · Trends in Genetics · doi:10.1016/j.tig.2008.10.010 · Cited by 550
Kell, D. B., & Oliver, S. G. (2004) · BioEssays · doi:10.1002/bies.10385 · Cited by 535
Self-citationDraper, J., Enot, D. P., Parker, D., Beckmann, M., Snowdon, S., Lin, W., & Zubair, H. (2009) · BMC Bioinformatics · doi:10.1186/1471-2105-10-227 · Cited by 169
Cited by
The Human Serum Metabolome (HUSERMET) Consortium, Dunn, W. B., Broadhurst, D., Begley, P., Zelena, E., Francis-McIntyre, S., Anderson, N., Brown, M., Knowles, J. D., Halsall, A., et al. (2011) · Nature Protocols · doi:10.1038/nprot.2011.335 · Cited by 3,294
Self-citationKuhl, C., Tautenhahn, R., Böttcher, C., Larson, T. R., & Neumann, S. (2012) · Analytical Chemistry · doi:10.1021/ac202450g · Cited by 1,203
Current approaches and challenges for the metabolite profiling of complex natural extracts
Wolfender, J.-L., Marti, G., Thomas, A., & Bertrand, S. (2015) · Journal of Chromatography A · doi:10.1016/j.chroma.2014.10.091 · Cited by 635
Mass appeal: metabolite identification in mass spectrometry-focused untargeted metabolomics
Dunn, W. B., Erban, A., Weber, R. J. M., Creek, D. J., Brown, M., Breitling, R., Hankemeier, T., Goodacre, R., Neumann, S., Kopka, J., et al. (2013) · Metabolomics · doi:10.1007/s11306-012-0434-4 · Cited by 555
Self-citationCreek, D. J., Jankevics, A., Breitling, R., Watson, D. G., Barrett, M. P., & Burgess, K. E. V. (2011) · Analytical Chemistry · doi:10.1021/ac2021823 · Cited by 344
Metadata
- Authors
- Brown, M., Wedge, D. C., Goodacre, R., Kell, D. B., Baker, P. N., Kenny, L. C., Mamas, M. A., Neyses, L., & Dunn, W. B.
- Venue
- Bioinformatics
- Publisher
- Oxford University Press (OUP)
- Published
- 2011-02-16
- Volume
- 27
- Issue
- 8
- Pages
- 1108-1112
- ISSN
- 1367-4803 (ISSN-L)
- 1367-4811
- OpenAlex
- W2163587256
- Cited by
- 192
- References
- 5
- FWCI
- 9.29
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- Brown, M., Wedge, D. C., Goodacre, R., Kell, D. B., Baker, P. N., Kenny, L. C., Mamas, M. A., Neyses, L., & Dunn, W. B. (2011). Automated workflows for accurate mass-based putative metabolite identification in LC/MS-derived metabolomic datasets. Bioinformatics. https://doi.org/10.1093/bioinformatics/btr079
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