Annotation of LC/ESI-MS Mass Signals

@incollection{citeulike:2503804, 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. Availability: The software and documentation is available as an R package on http://msbi.ipb-halle.de/}, author = {Tautenhahn, Ralf and B\"{o}ttcher, Christoph and Neumann, Steffen }, citeulike-article-id = {2503804}, doi = {http://dx.doi.org/10.1007/978-3-540-71233-6\_29}, journal = {Bioinformatics Research and Development}, keywords = {massspec, metabolomics}, pages = {371--380}, posted-at = {2008-03-10 17:53:25}, priority = {4}, title = {Annotation of LC/ESI-MS Mass Signals}, url = {http://dx.doi.org/10.1007/978-3-540-71233-6\_29}, year = {2007} }

TY - CHAP ID - citeulike:2503804 L3 - citeulike-article-id:2503804 TI - Annotation of LC/ESI-MS Mass Signals JF - Bioinformatics Research and Development SP - 371 EP - 380 N2 - 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/ KW - massspec KW - metabolomics AU - Tautenhahn, Ralf AU - Böttcher, Christoph AU - Neumann, Steffen PY - 2007/// UR - http://dx.doi.org/10.1007/978-3-540-71233-6_29 ER -