MetLab Profiler Software
|Novatia offers MetLab Profiler, a software tool for automated processing of LC/MS/MS data in drug metabolite and related pharamaceutical profiling studies. MetLab is designed for high-throughput metabolite characterization. MetLab employs a patented auto-shift cross-correlation algorithm to compare MS/MS spectra (parent drug vs. unknown) and identify potential metabolites more quickly.|
- Uses a patented algorithm to find and identify metabolites, employing a novel combination of “ion shifting” and cross-correlation technologies (aka, Auto-shift cross-correlation)
- Works on entire LC/MS/MS datasets containing data-dependent or user-directed MS/MS experiments
- Currently integrated with the ThermoFinnigan Xcalibur data system
- A perfect complement to ion trap systems employing data-dependent LC/MS/MS for metabolism studies
- Reporting features include tabulated listing of potential metabolites and “shifted” ions, as well as graphical data showing unknown MS/MS spectrum and potential ions involved in biotransformation
- Automatic exporting of results to an Excel workbook
- Fully customizable parameters for altering the correlation algorithm and organizing results
- Correlates single spectra or entire LC/MS/MS datasets
- Performs either automatic screening of an entire list of mass modifications or directed screening of selected mass modifications
- Also highly useful for identifying drug-related compounds in mixtures containing impurities and/or degradants
Why MetLab is different:
Most metabolism software packages focus on using the normal full scan MS data and background subtraction to locate new peaks that appear in an unknown sample. Often, the user still must manually plow through piles of data to validate the candidate metabolites as being related to the parent drug. Some software packages do employ cross-correlation analysis. However, the majority of cross-correlation analysis methods in use do not consider that the product ions could be shifted by a complex combination of mass modifications. In cases where many of the ions in a metabolite MS/MS product ion spectrum are mass-shifted, the correlation of parent to unknown can be quite low, causing you to possibly miss these metabolites. MetLab correlates spectra using a unique algorithm called Auto-shift, which can account for possible metabolites that yield both mass-shifted product ions and non-shifted product ions. In addition, since MetLab focuses on the use of the MS/MS instead of MS data alone to find related components, the methods do not rely on the use of a blank sample. MetLab automates the process of finding related components and organizes the results in such a way that actually saves you time.
MetLab Profiler software screenshot showing operation in single spectrum mode. The top spectrum shows the parent spectrum of buspirone. The bottom spectrum is a di-hydroxy metabolite identified by Auto-shift correlation. The software automatically determines which ions have shifted from the parent spectrum, allowing you to rapidly identify and assign metabolite structures.
In full dataset mode, MetLab will Auto-shift correlate all MS/MS spectra in a data-dependent run with the parent drug spectrum. All components resulting in a high correlation are marked with green triangles, as shown on the chromatogram below. Double-clicking on the colored markers in the Analyze Chromatogram view automatically hyperlinks to the Results view showing the correlated spectrum and its shifted and common ions. MetLab processing of the entire LC/MS/MS chromatogram shown below required less than 30 seconds, including correlation and report generation.
MetLab automatically organizes the results based on how well the candidate MS/MS spectra were correlated with the parent compound MS/MS spectrum (High, Mid, and Low). One can also readily see which ions were shifted and by what mass value. The output for each correlated spectrum can be saved as an Excel workbook for easy reference.
The MS/MS product ion spectrum of a di-hydroxy metabolite of buspirone, which was identified by MetLab Auto-shift correlation analysis, is shown below.