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Mass-MetaSite

High-Throughput MetID

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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 [1]. The program is able to assign chemical structures to each automatically detected chromatographic peak based on the MS and MS/MS fragmentation pattern of the substrates and metabolites. Validation has been performed using over 400 metabolite incubations in recombinant and/or Human Liver microsomes, yielding a top-ranked prediction success rate of >95%. The same accuracy has been reached in an in-vivo metabolite identification exercise [2].

From data acquisition to metabolite structure elucidation in 2 minutes.

Mass-MetaSite screenshots

A revolution in Met ID for Drug Discovery

  • Reading of the most common file formats.
  • Agilent Q-Tof(*.d): AutoMS and full scan at multiple energies of collision.
  • Waters (*.raw): MSe, HDMSe and MSMS.
  • Thermo-Fisher (*.RAW): Ion-Trap and Orbitrap Data Dependent Scan, Exactive, Q-Exactive.
  • ABSCiex *.wiff file format.
  • Bruker (*.d): QTof data dependent scan.

New features in version 3.4

  • Neutralize charged macromolecules during import
  • Option to fragment 6-membered heteroaromatic rings
  • Option to filter Met-id fragments by ppm error tolerance
  • Option to merge MS/MS spectra from multiple charge states in TEC mode
  • Added reactions: "Generic Dearylation", "Oxadiazole Ring Opening"
  • New reorganizations and scores (Amide Water Loss, Benzyl alcohol, alkyl sulphate, Aryl Methoxy)
  • Handle polarity switching for Thermo
  • Batch Processor: Small molecule and MacroMolecule options for autoprocess upload to WebMetabase 4
  • Batch Processor: Connect to UNIFI (Waters)

New features in version 3.3

  • Ability to merge chromatogram signal from adducts or neutral losses
  • Added Reactions: "Sulfonimidoamide Hydrolysis", "General Hydrolysis for Csp2 (O,N,S) derivatives"
  • Fix SMILES string for pyrrole nitrogens
  • Properly handle Deuterium and Tritium when importing SDF molecule
  • Batch Processor: Show extra properties in batch table
  • Batch Processor: Drag and drop from folder file listAutofill of output file names
  • Batch Processor: Retry upload if network error occurred
  • Improved mass accuracy for Waters ion-mobility data
  • Ability to import macromolecules that are not peptides
  • Batch Processor: include extra properties qualifiers in blank file names at autoprocess.
  • Batch Processor: improve error information management at WebMetabase interface.
  • Implement result filtering (ppm and lack of formula)
  • Fix O-Dealkylation of cyclopropyls
  • Output Mass list in Waters DDA format
  • Accept minor version changes in SMS file schema
  • Batch Processor: include incubation conditions qualifiers in blank file names at autoprocess.
  • Handle Dansyl-GSH Fluorescence acquisitions from ABSciex Triple-TOF
  • Implemented new algrorithm for UV wavelength selection based on peak's maxima
  • Support Waters Ion-Mobility acquisitions
  • Support AB Sciex SWATH acquisitions
  • Support Bruker Broadband acquisitions
  • Allowed fine tuning of unexpected metabolite detection
  • Level of smoothing of radio signal changeable
  • Fix bad 2d stereo perception of peptides
  • Added reactions: "Dealkylation of Sulphonyls", "N-Dealkylation of cyclopropyls", "S-Oxidation of thiophene-like sulphurs", "Semicarbazide trapping of aldehydes", "Glutathione conjugation of disulfides", "Difluoro and trifluomethylation", "Hydroxyl reduction"
  • Reviewed "Dealkylation of oxetane rings"
  • Allowed deletion and exporting of autoprocess lines
  • Easier edition of autoprocess lines while processes are running
  • Increased minimum metabolite mass limit

Please login to see an overview of the Mass-MetaSite capabilities.

References