Bioinformatics Research and Development pp 371-380
Annotation of LC/ESI-MS Mass Signals
- Cite this paper as:
- Tautenhahn R., Böttcher C., Neumann S. (2007) Annotation of LC/ESI-MS Mass Signals. In: Hochreiter S., Wagner R. (eds) Bioinformatics Research and Development. Lecture Notes in Computer Science, vol 4414. Springer, Berlin, Heidelberg
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.
Availability: The software and documentation is available as an R package on http://msbi.ipb-halle.de/
Unable to display preview. Download preview PDF.