MassMetaSite

MassMetaSite is an established approach for the automatic identification of metabolites for small molecule and peptides using Liquid Chromatography – Mass Spectrometry, UV, fluorescence, and radio-chromatogram data, reducing manual analysis from several hours to only a few minutes per compound. The program can assign chemical structures to each automatically detected chromatographic peak based on the MS and MS/MS fragmentation pattern of the substrates and metabolites.

It can process from multiple vendors: Agilent, Bruker, Sciex, Thermo and Waters, and it is also able to analyze data from different acquisition modes: DDA, DDA, MSE, HDMSE, AIF, AF, Broad band, SWATH, Sonar, etc.

In the cases where the data cannot be used to propose a single structure for the chromatographic peaks found, the system also introduces the Site of Metabolism (SoM) prediction from MetaSite computation (the leader in the metabolism prediction market), that ranks the multiple structural options. Moreover, the user has access to the visual analysis of the enzyme-metabolite interaction CYPs, FMO and AOX proteins, and it can even propose structural modification to overcome the metabolic liability.

  • Automatic peak detection 
  • Structure elucidation 
    • Comparison with parent 
    • Metabolite specific fragmentation 
  • Batch processor: 
    • Auto-processing of experiment files 
    • Multiple process batches 
    • New tool to create WebMetabase Protocol Instances/Batches on sample list import time 
    • Setting/mode to process data for calibration curves 
    • Exporting to excel report 
  • Markush handling depiction 
  • Modes of operation: 
    • Standard 
    • GSH: Neutral lost and fragment ions 
    • Cyanide 
    • Peptide (up to 4500 amu) 
  • Signal process: 
    • Mass Spectrometry, UV, Fluorescence and Radio files 
  • Direct connection to design tools: 
    • MetaDesign module available, 32D, MetaSite, Metabolite generation, Automatic validation 
  • Isotope labeling: 
    • Stable GSH and cyanide isotope labeling 
    • Radio isotope labeling 
  • Enhanced peak quality analysis: 
    • Area compared to the Blank 
    • Area compared to the Substrate 
    • Isotope similarity score 
  • Improved connection to UNIFI 
  • Allows missing zero values in Mol or SDF files
  • Tagging of metabolie names based on custom mass shifts
  • Custom biotransformations based on formula changes
  • Automatic update of metabolite formulas based on selected structures in detail view
  • Bruker tsf files supported
  • Agilent SLIM files supported
  • Automatic peak detection
  • Structure elucidation
    • Comparison with parent
    • Metabolite specific fragmentation
  • Batch processor:
    • Multiple process batches
    • Tool to create WebMetabase Protocol Instances/Batches on sample list import time
  • Visualization in monomers and/or atomic notation
  • Signal process:
    • Mass Spectrometry, UV, Fluorescence and Radio files
  • Isotope labeling:
    • Radio isotope labeling
  • Enhanced peak quality analysis:
    • Area compared to the Blank
    • Area compared to the Substrate
    • Isotope similarity score
  • Improved connection to UNIFI
  • Allows missing zero values in Mol or SDF files
  • Process Oligo monomers having a cyclic phosphoamidate group instead of the usual phosphodiester
  • Better support for oligopeptides
  • Tagging of metabolie names based on custom mass shifts
  • Custom biotransformations based on formula changes
  • Automatic update of metabolite formulas based on selected structures in detail view
  • Bruker tsf files supported
  • Agilent SLIM files supported

Data

  • Vendor, Instrument & Acquisition neutral analysis 
  • Multiple Signal Analysis
  • Chemical structure diversity 

Automation

  • Batch
  • Autoprocess
  • WebMetabase connection 

MacroMolecule

  • Automatic Monomer detection 
  • Proprietary MacroMolecule visualization tool 
  • Batch process of peptides 

Information

  • Peak Finding, Structure Elucidation and SoM Prediction. 

Workflows

  • Reactive Metabolite 
  • Isotope labelling 

System Requirements & Installation

  • System requirements
  • Installation instructions

MassMetaSite Training documents

  • MassMetaSite: Getting started:
    • Tutorial_MMS_01. Metabolite Identification for Human Liver Microsome Incubation of Verapamil and Data Dependent scan acquisition using Thermo FT Orbitrap
    • Tutorial_MMS_02. Effect of UV Acquisition: Metabolite Identification for Hepatocytes Incubation of Ebastine and Data Dependent scan acquisition using Thermo FT Orbitrap
    • Tutorial_MMS_03. Effect of the filtering threshold settings: Metabolite Identification for Human Liver Microsomes incubation of Dextromethorphan in MSe acquisition

 

  • Batch Process:
    • Tutorial_MMS_04. MassMetaSite Batch processing: soft spot batch for h compound. Sample List
    • Tutorial_MMS_05. MassMetaSite Batch processing: soft spot batch for h compound, directly in the application without Sample List

 

  • Tutorial_MMS_06. UNIFI connection. Running samples from a UNIFI server using Ion Mobility data

 

 

  • Macromolecule:
    • Single Molecule process:
      • Tutorial_MMS_09: Analysis of a linear peptide with natural amino acids: the calcitonin case
      • Tutorial_MMS_10: Analysis of a cyclic peptide with natural amino acids: the somatostatin case
      • Tutorial_MMS_11: Analysis of a cyclic peptide with natural amino acids: the Somatostatin derivative case
      • Tutorial_MMS_14: Analysis of an antisense oligonucleotide
    • Batch process:

Pharma – Data Analysis – Met ID

Articles:
Posters:

 

Videos:

 

Pharma –  Data Analysis –  Reactive Metabolite Screening

Articles:

 

Biopharma –  Data Analysis –  Peptide Metabolite Identification

Articles:
Posters:
Videos:

 

Biopharma –  Data Analysis –  Peptide Degradation

Posters:

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