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Metabolite Identification Software That Makes Decisions Easier

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MetaSense® Overview

Understand Your Biotransformation Data

MetaSense helps you make sense of all your metabolite identification (MetID) data. Move beyond complex workflows that have you flipping back and forth between a dozen programs.

With a single interface for prediction, data analysis, and knowledge dashboards, make data-driven decisions swiftly.

  • Collect all your MetID data and view it in one place
  • Auto-generate biotransformation maps and kinetic plots
  • Click between interactively linked maps and plots to see your data at any depth
  • Reprocess data directly from MetaSense
  • Draw conclusions about a drug candidate’s metabolism and viability

One Stop for Your MetID Analysis

Get straight to what matters

  • Jump straight to what you want to know: how your compound metabolizes
  • Breeze through deconvolution, peak detection, peak assignment, and integration with MetaSense’s built-in algorithms
  • Get biotransformation maps and kinetic plots auto-generated for you

Understand in a glance

  • See everything at once—chromatograms, spectra, biotransformation maps, metabolite tables, and kinetic plots
  • No more flipping between half-a-dozen windows to understand your data and analysis.

Review the data

  • Interactive linking makes accessing the raw data easy
  • Delve straight from a summary table or plot into the original chromatograms and spectra, and reanalyze as needed

Share your results

  • Produce customizable reports
  • Share results with colleagues across your enterprise

One dashboard for all your data: chromatograms, spectra, structures, biotransformation maps, metabolite tables, and kinetic plots.

Double-check metabolite identities with mirror plots to compare to the parent compound.

How it Works

Steps to Metabolite Identification

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  • 1 Draw your metabolite and predict its biotransformation using the built-in probabilistic model. Or import metabolite predictions from third-party files.
  • 2 Acquire data.
  • 3 Import your data into MetaSense. (Or set up your network for automatic import.)
  • 4 Review the data analysis. Check the mirror plots to confirm identified metabolites. Revise processing parameters if necessary.
  • 5 Draw conclusions about your compound’s metabolism from the biotransformation map and kinetic plot.
  • 6 Report your results.
Product Features

Features of MetaSense

  • Predict metabolites using the built-in probabilistic, structure-based prediction model
  • Define your own unique metabolic reactions
  • Filter metabolites based on specific Phase I & II reactions
  • Select specific reaction types (e.g., amide hydrolysis, GSH conjugation) for prediction
  • Import prediction lists from third-party software (Meteor Nexus and MetaSite) or your own list of metabolites
  • Manually add missing metabolites if necessary
  • Import files in all major-instrument-vendor formats
    Review the list of supported formats
  • Batch process data with the easy-to-use wizard
    • Handle all the data from a series of related incubation studies in one go
  • Use the fractional mass filter for unexpected and untargeted metabolites
  • Verify structures based on MS/MS spectra in conjunction with logD predictions
  • Manually add a metabolite, and MetaSense will screen the LC/MS data for matching peaks across all timepoints
  • See your project at a glance with a dashboard that displays the biotransformation map, kinetic plot, metabolite table, chromatograms, spectra, and associated analytical data
    • Chemical structures and analytical data are interlinked for easy navigation
    • Data is live (can be reprocessed and reanalyzed)
  • Use the mirrored plot view to compare parent and metabolite MS/MS spectra, and confirm metabolite identities
  • Mark ambiguous structures with Markush notation
  • Manually reduce Markush structures to discrete structures as additional data is available
  • Automatically generate biotransformation maps
  • Automatically generate stability and kinetic plots for your API and metabolite(s)
  • Add additional metabolites to the map as necessary
    • Seamlessly update across the dataset: automatically find added metabolites in the data and add them to the metabolite table and kinetic plot
  • Create species-specific biotransformation maps (e.g., human, mouse, rat, dog)
  • View a global biotransformation map containing all metabolites detected in all species
  • Store your project in a searchable, shareable database
    • Include structures (including substructures and Markush structures), reactions, biotransformation maps, spectra, formula weight, and metadata (e.g., sample name, instrument)
    • Link to associated documents (e.g., .docx, .xlsx, .pptx, .pdf, .txt)
  • Search by structure, spectra, text, or other parameters
    • Save complex search queries to repeat your search in other databases
  • Give collaborators access to data and results via the MetaSense web portal
    • Built on JavaScript and accessible from any browser
  • Produce detailed reports as Word documents, PDF files, and *.sk2 files
    • Create customized report templates
  • Use the processing interface as a stand-alone data processor and analyzer to process your other MS, LC/MS, and GS/MS data
Deployment/Integration Options

How MetaSense Fits into Your Organization

Work with Any Instruments

Whatever LC and MS instruments you use, MetaSense can work for you. As the leader in vendor-agnostic chemistry software, ACD/Labs partners with dozens of vendors to support > 150 file types and thousands of instruments. MetaSense builds on the cross-vendor support in our Spectrus Platform technology for multi-technique processing.

Automate Workflows

Our professional services team can help you set up MetaSense within your corporate IT environment, so data will automatically flow in from your instruments. No copying-and-pasting, USB transfer, or manual transcribing required.

Compatible with All Your Instruments and Techniques

  • JEOL
More Reasons to Use MetaSense

How does MetaSense predict metabolites?

MetaSense uses structure-based prediction. Hotspots for likely metabolism are identified using a statistical model. Biotransformation rules are then applied to these metabolic sites.

MetaSense predictions are iterative: downstream metabolites are subjected to more rounds of metabolic prediction, producing a full tree of both Phase I and II metabolites. Users can prune this tree by selecting specific reactions of interest, or add to it by entering their own reactions.

How does the software do automatic data processing?

LC/MS traces are separated into extracted ion chromatograms (XIC). Compounds from the predicted metabolite list are matched to peaks by mass and isotopic pattern.

Since each XIC may contain peaks from several isomeric metabolites, the biotransformation site is located by examining the MS/MS spectrum and applying fragmentation rules and fragment-ion mass shifts. When the site still remains ambiguous, metabolite structures are represented with Markush notation. The software supports data-dependent acquisition, all-ion fragmentation, and MSE.

What's New!

What's New in MetaSense v2023

  • Improved accuracy in the identification of metabolites using the information you know
  • Simpler review of metabolite peak areas using scientific notation
  • Expanded database search options
Learn More about MetaSense