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Publications - Stress and Develop Biology

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Tautenhahn, R.; Böttcher, C.; Neumann, S. Annotation of LC/ESI-MS Mass Signals BIRD 2007 Proc. of BIRD 2007 - 1st International Conference on Bioinformatics Research and Development 2007 371-380, (2007) DOI: 10.1007/978-3-540-71233-6_29

Mass spectrometry is the work-horse technology of the emerging field of metabolomics. The identification of mass signals remains the largest bottleneck for a non-targeted approach: due to the analytical method, each metabolite in a complex mixture will give rise to a number of mass signals. In contrast to GC/MS measurements, for soft ionisation methods such as ESI-MS there are no extensive libraries of reference spectra or established deconvolution methods. We present a set of annotation methods which aim to group together mass signals measured from a single metabolite, based on rules for mass differences and peak shape comparison.
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