Abstract
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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Tautenhahn, R., Böttcher, C., Neumann, S. (2007). Annotation of LC/ESI-MS Mass Signals. In: Hochreiter, S., Wagner, R. (eds) Bioinformatics Research and Development. BIRD 2007. Lecture Notes in Computer Science(), vol 4414. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-71233-6_29
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DOI: https://doi.org/10.1007/978-3-540-71233-6_29
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-71232-9
Online ISBN: 978-3-540-71233-6
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