MetaSense: The software platform for efficient, comprehensive metabolite identification

List of Features

Processing

  • Import files for most major instrument vendor formats
  • Vendor Data Format Import Export Extension
    ACD/Labs ACD/Labs checkmark checkmark *.spectrus, *.esp
    Agilent Technologies ChemStation checkmark *.ms
    MassHunter (6000 series) checkmark *.bin
    Bruker Compass (accurate mass data) checkmark *.d
    Hitachi M-8000 and D-7000 checkmark *.msd; *.dad
    JEOL (Japan) JEOL K9 checkmark *.spe
    LECO Corporation ChromaTOF-HRT™ for Citius™ (LC) and Pegasus® (GC) HRTs checkmark *.smp
    Shimadzu Corporation LCMS-IT-TOF checkmark *.lcd
    LCMSsolution checkmark *.qld
    Thermo Scientific Xcalibur checkmark *.raw
    Varian, Inc. 1200 checkmark *.dat
    XMS checkmark *.xms, *.sms
    Saturn 2000 checkmark *.sms
    Waters Corporation MassLynx checkmark *.raw
    Open Source JCAMP checkmark checkmark *.dx, *.jdx
    mzML checkmark
    netCDF checkmark checkmark *.cdf, *.nc

    If you are a Shimadzu customer or intend to import Shimadzu data, check if any Shimadzu software has already been installed on the same computer prior to installing any of the ACD/Labs mass spectrometry packages. Problems can occur if both are installed on the same computer. For further assistance, please contact ACD/Labs Technical Support.

  • Batch processing for a series of related incubation study
  • Probabilistic structure based prediction model
  • Filter metabolites based on human specific phase I and phase II metabolites
  • Select specific metabolic reactions for prediction including amide hydrolysis and GSH conjugation
  • Use fractional mass filter for unexpected and untargeted metabolites
  • Structure verification based on MS/MS spectra in conjunction with logD prediction
  • Automatic generation of biotransformation map
  • Generation of stability and kinetic plot for API and metabolite, respectively
  • Visualization of biotransformation map within processing window
  • Manually adjust biotransformation maps to add user metabolites
  • Seamlessly update user created metabolites across dataset
  • Manually identify metabolites in a single time point and automatically search across entire incubation study

Data Review

  • Dashboard view of biotransformation map and related spectra
  • Mirrored view of parent and metabolite MS/MS spectra
  • Fragment structures on MS/MS spectra
  • Kinetic plot of metabolites across incubation study
  • Use of Markush notations for ambiguous structures
  • Push spectral and project data from Spectrus DB to the processing window for manual editing

Databasing & Knowledge Management

  • Save complex search queries for applying the same search in other databases
  • Store your Search History, and set Search History files as Macro buttons on the toolbar
  • The audit trail (Search History) for complex searches keeps information about performed searches and is used to perform
  • Molecular structure (exact/substructure/similar)
  • Markush structure using query atoms and bonds
  • Peaks, spectra, or other spectral/chromatographic elements
  • Text or numerical values
  • Formula weight or range
  • Spectral searching capabilities (peak/exact/similar)

Reporting

  • Create Microsoft Word documents
  • Export to Adobe PDF
  • Create report as *.sk2 files
  • Create custom data layouts

Enterprise Features

  • Based on a 3-tiered architecture consisting of Client, Application server, and Database server levels.
  • Support for Oracle and Postgre SQL
  • ACD/Labs Professional Services team are available to configure the system for your IT environment.

Hardware & Software Recommendations

Server
Operating System
  • Microsoft Windows Server 2008 R2 or
    Microsoft Windows Server 2012 or
    Microsoft Windows Server 2012 R2
Hardware
  • Suitable Microsoft Windows Server with min. 2 core CPU (more users/more cores)
  • 4 GB or more RAM (about 2GB per core)
  • Hard disk min. 200 MB + space for log files on hard drive
  • Fast internet connection with database server (1Gb+)
Software
  • Oracle Client 11g/12c (32 bit) or
    PostgreSQL ODBC driver (psqlODBC 9.00.0310 included with delivery)
Client
Operating System
  • Microsoft Windows Vista SP2 or
    Microsoft Windows 7 (x64) SP1 or
    Microsoft Windows 8 (x64) or
    Microsoft Windows 8.1 (x64)
    Microsoft Windows 10 (x64)
Hardware
  • Microsoft Windows compatible PC
  • 4 GB or more RAM
  • Hard disk min. 1.5 GB (up to 8 GB for all modules and databases)
Software
  • .NET Framework Version 2.0, 3.5, and 4.0 (required for importing some file types)
Want to learn more?

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Learn more about MetaSense