Data from liquid chromatography coupled to mass spectrometry poses unique challenges to spectra deconvolution. The mobile-phase dependent formation of adducts, as well as the formation of fragments through netrual losses results in multiple mass signals per original metabolite.
The ALLocator web platform provides means to detect and annotate these complex spectra.
The ALLocator spectra deconvolution methods can deal with 12C/13C mixed samples from stable isotopic labeling experiments.
Pave the way for easy semi-quantitation.
Experiments and their contained data are secured by a permission management system. If desired, it is easy to share data with selected colleagues.
Chromatograms for both, positive and negative mode, can be uploaded and oragnized in the same experiment.
First, peak detection with XCMS, then spectra deconvolution with ALLocatorSD or CAMERA.
Finally, manual polishing using the interactive graphical user interface.
Pseudo spectra generated by automated preprocessing can be browsed via the graphical user interface.
By default, pseudo spectra are associated to KEGG Compounds that have a fitting mass. Additionally, a powerful mass decomposition tool is available to give further hints for molecule identification. Search ChemSpider with a single click on a promising sum formula.
The MS2 spectra from MassBank can be queried as well. Sometimes they are very similar to fragment-rich MS1 spectra.
Simply confirm a KEGG compound or create a manual annotation, as soon as a molecule is identified.