This page facilitates the search of metabolites within the GMD by means of user
submitted GC-MS spectra consiting of retention index (n-alkanes, if vailable) and
mass intensities ratios. In addition, a functional group prediction will help to
characterise those metabolites without available reference mass spectra included
in the GMD so far. Instead, the unknown metabolite is characterised by predicted
presence or absense of functional groups. For power users this functionilty presented
here is exposed as soap based web services.
We kindly ask users to cite the following paper when publishing results derived from this service:
Hummel, J., Strehmel, N., Selbig, J., Walther, D. and Kopka, J. (2010) Decision tree supported substructure prediction of metabolites from GC-MS profiles, Metabolomics. http://dx.doi.org/10.1007/s11306-010-0198-7
NEW! You can directly hyperlink your spectra for a automatic search in the GMD!