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Advanced training in structure elucidation tools from Molecular Discovery: MassMetaSite, WebMetabase, MassChemSite


This event is programmed for already users of MetaSite, MassMetaSite, and WebMetabase systems. The aim of the course is to have a deeper knowledge in the new tools developed intended to specially help metabolite experts in the task to identify new chromatographic peaks and elucidate the structures based on the Mass Spectral data.


September 26-27, 2016


The training will be held during the CPSA USA 2016 meeting in Philadelphia (Sheraton Bucks County Hotel, Langhorne, PA) in two afternoon sessions.

Course information

The registration to the training is necessary (the seats are limited): please book your seat writing to training@moldiscovery.com

Course Agenda

Session 1: September 26, 2016

  • 12:00-12:45 New tools in MassMetaSite and WebMetabase for structural elucidation by Ismael Zamora
  • 13:00-16:00 Hands on session
    • MassMetaSite
      • New settings to reveal hidden peaks.
      • Log system to find out why a peak was discarded by the system
    • WebMetabase
      • Manual edition of the information:
        • Fragment structure edition/Fragment Analysis tree
        • Manual Markush of structure of metabolite
      • Chromatogram browser:
        • Extracted Ion chromatogram by m/z, Reaction mechanism
      • Analog signals: UV, RadioChroamtogram
      • Peak identification/reintegration

Session 2: September 27, 2016

  • 13:00-16:00 Hands on Session:
    • Calibration experiments (MassMetaSite/WebMetabase)
    • WebMetabase:
      • Metabolic pathway kinetic analysis
      • New data mining for business intelligent
      • Fragment Analysis
      • Peptide module
      • Refresh on analysis tools: SMrT, Comparator,etc
    • MassChemSite:
      • Manual addition of chemical reactions