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Feb. 5, 2014, 12:23 p.m.

New release of WebMetaBase 2.0 and Mass-MetaSite 3.0

WebMetaBase is a server-based application that is used for metabolite identification data  storage, reviewing metabolite identification experiments, and extracting the maximum knowledge from the information loaded into the system.

We are now pleased to announce the release of version WebMetaBase 2.0 with new and improvement capabilities to further streamline experimental protocols like metabolite identification, reactive metabolite trapping, Soft Spot identification, etc.

New features in WebMetaBase 2.0

  • New search capabilities:
    • Definition of search domains.
    • Save searches ( criteria and result snapshot).
    • New view for the search results in the form of a table (review tool).

  • User control enhancement in the experimental analysis:

    • Experimental flag system, user defined chromatographic filters, re-numbering of metabolites, user defined metabolite names, metabolite group definition, customizable view of the chromatogram data, manual edition for Markush structures, etc.
    • Handling of isotopes.
    • Handling of UV signal and Radio signal in the chromatogram browser.
    • Specific workflows for GSH trapping experiments.

  • New protocol controls:

    • Enable/disable protocol to be used.
    • A specific replicate variable and calibration variable definition.
    • Assign protocol instances directly to a folder.

  • New Analysis tool called Fragment Analysis: to search in approved experiments for specific substructures to study frequency of metabolism and reactions involved.
  • Administrative controls for maintenance and new documentation to develop the IT WebMetaBase infrastructure.
Mass-MetaSite is a new approach for the automatic identification of metabolites from Liquid Chromatography - Mass Spectrometry data, reducing manual analysis from several hours to only a few minutes per compound

We are now pleased to announce the release of version Mass-MetaSite 3.0 with improvements in signal treatment and also with new workflows that helps in the daily work of ADME scientists.

 

New Features in Mass-MetaSite 3.0

  • Exclusion List for m/z values made available for MS peaks.
  • Improved chromatogram peak correlation measurement for a more accurate filtering of the MS spectrum.
  • Customizable neutral loss and fragment ion definitions for GSH metabolites detection.
  • Added cyanide and methylhydroxylamine trapping.
  • Easy activation/deactivation of uncommon reactions.
  • Improved discarding of metabolites peaks coming from background noise.
  • Importing and exporting of GUI and batch processor settings.
  • Processing of Radio files now supported by the batch processor.
  • Automatic filtering of unusual metabolites for Markush simplification.
  • Typical Glucuronide neutral loss (-176) taken into account for MetId.
  • SD File format exporting.
  • Activation/Deactivation of double-charged peak search. Improved isotopic pattern checking for double-charged ions detection.
  • Better smoothing algorithm for chromatogram peak detection. Smoothing level can now be fine-tuned inside the settings.
  • Batch processor sample list wizard for direct interaction with WebMetaBase 2.0.