MetabolitePilot™ Software
Streamlined data analysis and interpretation. In the drug discovery environment, comprehensive metabolite identification is critical. Achieving rapid structural identification and complete characterization of major and low-level metabolites is essential in deciding to push through or fail drug candidates, confidently and quickly. With the ever-increasing use of accurate mass high resolution approaches, the bottleneck of data collection has been overcome, however, this leaves the data analysis portion as the key part of the process that needs to be optimized. MetabolitePilotTM software makes the work of identifying metabolites from HRMS data more efficient, with a workspace that supports quick decision making through Batch Processing, Advanced Peak Finding Algorithms and Integrated MS/MS Fragment Interpretation and Cross Correlation workspaces. MetabolitePilotTM software supports the TripleTOFTM 5600 LC/MS/MS System, a high resolution, accurate mass platform for definitive metabolite detection.
Trial Software DownloadsTo download a trial version and obtain license keys, visit our MetabolitePilotTM Trial Software Download Registration Site
Status: Available
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 MetabolitePilot's Compound Library as a first step to the processing workflow and overall storage of project information. Multiple sample sets can be processed together in a Batch, which means multiple project results can be obtained with minimal interaction. This also allows for the possibility of 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 the processing is complete, you can review the results in the Results Workspace, where you're provided with a confirmation score, so you can easily determine if a peak is a metabolite. The confirmation score is based on many factors including mass accuracy, mass defect, isotope pattern and MS/MS. 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 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. MetabolitePilot then interprets the actual fgragments 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 reults table. Multi-Sample Correlation Workspace MetabolitePilot™ software allows the user to easily perform a correlation analysis of metabolites across multiple samples, automatically generate plots and overlay analog chromatograms, MS and MS/MS data from multiple samples and species. A simple clear view of kinetic trends and relative concentrations can be quickly visualized all within a single integrated workspace. Results Database Finally, the Results Database stores all the important information for the project you're working on, including, found metabolites, assignments and MS/MS spectra. For Research Use Only. Not for use in diagnostic procedures. |
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