Supports the TripleTOF 5600 System: MetabolitePilot Software intuitively supports the TripleTOF 5600 LC/MS/MS accurate-mass, metabolite identification workflow. With simple, clear data-reviewing, MetabolitePilot Software enables the identification and characterization of metabolites from complex matrices.
Batch processing: The software is structured around two simple workspaces, Batch and Results. Once the data has been acquired, information about the drug of interest can be stored in the Compound Library as a first step to the processing workflow and overall storage of project information. Multiple sample sets can be processed together as a batch, providing multiple project results with minimal interaction. Batch processing also allows for cross-species correlation and time-point PK work to be done as well.
Figure 1: Intuitive interface.
Figure 2: Integrated fragment interpretation.
Figure 3: Integrated correlation analysis.
Peak-finding algorithms: MetabolitePilot Software finds metabolites through a combination of powerful peak-finding algorithms. The most appropriate processing parameters are automatically determined for the selected compound, making it easy to get started.
Results workspace: Once completed with processing, you can review the results in the Results Workspace. You can easily determine if a peak is a metabolite by evaluting the confirmation score, which is based on many factors including mass accuracy, mass defect, isotope pattern, and MS/MS analysis. Multiple filtering capabilities help sort the potential metabolite candidate list and correlation of analog data helps increase the confidence in the MS assignments.
Integrated fragment interpretation: MetabolitePilot Software offers advanced, integrated interpretation functionality for structural elucidation. First, MetabolitePilot Software performs a theoretical fragmentation of the parent molecular structure. The resulting fragments are then correlated with the actual HR-MS/MS fragment spectrum from the acquired data. The actual fragments are interpretted to verify if the proposed structure of the metabolites is consistent with the actual MS/MS data. The accepted MS/MS fragment interpretation data is then saved to the results table.
Multi-sample correlation workspace: MetabolitePilot Software easily performs a correlation analysis of metabolites across multiple samples, automatically generating plots and overlaying analog chromatograms, MS results, and MS/MS data. A simple, clear view of kinetic trends and relative concentrations can be quickly visualized within a single, integrated workspace.
Results database. Finally, all the important information for your project, including found metabolites, assignments, and MS/MS spectra can be stored in the Results Database.