Complete Metabolite Identification Software | MetaSense by ACD/Labs
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The Software Solution for Efficient, Comprehensive Metabolite Identification



Metabolite Identification that Just Makes Sense

Master traditional metabolite identification (MetID) challenges, while saving time and enhancing collaboration, with MetaSense.

Whether detecting metabolites from LC/MS data via radiotrace, UV trace, or isotopic scanning, revolutionize your MetID workflow through the following key features:

  • Automate metabolite prediction and identification
  • Autogenerate biotransformation maps and reports
  • Readily compile interactive, searchable databases of MetID data
  • Easily access results and share reports through the MetaSense web portal

A video introduction to MetaSense

  • Metabolite Detection and Identification
  • Radiotrace Workflow
  • UV Trace Workflow
  • Isotopic Scan Workflow
Metabolite Detection and Identification

An Overview of the Various MetID Approaches in MetaSense

Key Metabolite Identification Features

Processing

  • Import files for most major instrument vendor formats
  • Efficiently batch process data from series of related incubation studies using the Setup Wizard
  • Utilize a probabilistic, structure-based metabolite prediction model
  • Filter metabolites based on human-specific Phase I & Phase II metabolic reactions
  • Select specific reaction types for prediction, such as amide hydrolysis and GSH conjugation
  • Use the fractional mass filter for unexpected and untargeted metabolites
  • Verify structures based on MS/MS spectra in conjunction with logD predictions
  • Automatically generate biotransformation maps
  • Generate stability and kinetic plots for your API and metabolite(s), respectively
  • Visualize biotransformation maps within the processing window
  • Generate additional metabolites via user-defined reactions and add them to biotransformation maps
  • Seamlessly update user-created metabolites across a dataset
  • Distinguish experimental data from distinct species (human, mouse, rat, dog) and view a global biotransformation map containing all components detected across species
  • Manually identify metabolites at a single timepoint, and then automatically search for them across an entire incubation study
The MetaSense interface, displaying biotransformation map, metabolite table, kinetic plot, selected structure, and live analytical data
The MetaSense interface, displaying biotransformation map, metabolite table, kinetic plot, selected structure, and live analytical data
The MetaSense Setup Wizard, which presents a clear, stepwise workflow for processing experimental data
The MetaSense Setup Wizard, which presents a clear, stepwise workflow for processing experimental data
Easily archive & reanalyze MetID projects
Easily archive & reanalyze MetID projects

Data Review

  • Utilize different visualization frameworks for your MetID data:
    • Use the dashboard view to visualize the biotranformation map & related spectra
    • Employ the mirrored view to compare parent and metabolite MS/MS spectra
    • Display fragment structures on MS/MS spectra
    • View kinetic plots of all metabolites across an incubation study
  • Use 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 to repeat the same search in other databases
  • Store your Search History, and set Search History files as Macro buttons on the toolbar
  • Retain information about previously performed searches automatically in the Search History audit trail, including the following parameters
    • Molecular structures (exact/substructure/similar)
    • Markush structures, 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)
Access results via the MetaSense web portal, a browser-independent interface that simplifies MetID collaboration and data sharing
Access results via the MetaSense web portal, a browser-independent interface that simplifies MetID collaboration and data sharing
Create customized report templates
Create customized report templates

Reporting

  • Produce detailed project reports in various formats
    • Microsoft Word
    • Adobe PDF
    • *.sk2 files
  • Easily create customized ChemSketch templates for PDF project reports
    • Choose which project elements to include: overall biotransformation map, kinetic plot, table of species summary, etc.

Enterprise Features

  • Employ a 3-tiered MetaSense architecture consisting of Client, Application, and Database Server levels
  • Utilize Oracle or Postgre SQL database management systems
  • Enlist ACD/Labs’ Professional Services team for support in configuring MetaSense for your corporate IT environment

Hardware & Software Requirements

Server
Operating System
  • Microsoft Windows Server 2008 R2,
    2012 R2, 2016, or 2019
Hardware
  • Suitable Microsoft Windows Server with min. 8 core CPU (more users/more cores)
  • 16 GB or more RAM (about 2GB per core)
  • Hard disk min. 100 GB + space for log files on hard drive
  • Fast internet connection with database server (1Gb+)
Software
  • Oracle Client 11g/12c/18c (x64) or
  • PostgreSQL ODBC driver (psqlODBC 9.00.0310 included with delivery)
Client
Operating System
  • Microsoft Windows 7 SP1, 8.1, or 10
Hardware
  • Microsoft Windows compatible PC (2 cores or more)
  • 4 GB or more RAM
  • Hard disk min. 40 GB
Software
  • .NET Framework Version 2.0, 3.5, and 4.0 (required for importing some file types)

MetaSense Resources

Watch this webinar to see how ACD/Labs' MS tools can ensure you meet your own MASSive exSPECtations in MetID
Watch on Demand

This webinar highlights how the MetID reporting processes can be streamlined for reaching short and long-term goals with an easy and interactive solution.
Watch on Demand

Learn about functionality recently added to MetaSense that allows users to input unique and/or uncommon metabolic reactions into projects via a structure design system.
Read more

Read about preliminary findings from a MetaSense pilot at Grünenthal that demonstrated its "capacity saving" capabilities convincingly for a liver microsome-based MetID project.
Read more

Learn about the manual, semi-automated, or fully automated MetID options in MetaSense, and understand how it carries out data processing and analysis for complete metabolite identification.
Read more