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- Even with the advent of new accurate mass spectrometers, higher resolution separations, and better software tools for data processing, current approaches for finding and identifying metabolites still tend to be “Bottom-Up” only, relying solely on a brain or algorithm’s ability to Predict, Correlate, or Filter metabolites of interest from the total population of components present.
- Arguably, these tools will never be complete in their ability to find Unpredictable or Incalculable metabolites.
- The risk of missing potentially important, even significantly abundant metabolites, will always be present if one only looks for the metabolites that are predictable or calculable.
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- “Top-Down” tools can be added which are structurally unbiased in their ability to find all unique sample related components.
- A combined approach of “Drilling Down” into the set of All Sample Related Components and “Drilling Up” from the set of Predicted, Correlated, and Filtered Components, gives the best chance of finding all significant, parent-related metabolites.
- How can this be done? Use tools from the Metabolomics community to “Drill Down”, plus the latest tools in the MetID community to “Drill Up”, plus custom and proprietary tools to bridge the two approaches.
- Once the set of parent-related “metabolites” is produced, advanced multi-stage MS techniques, combined with expert structure elucidation knowledge, can be used to determine putative biotransformations for any metabolites of interest.
- The likelihood of missing significant parent-related metabolites is greatly reduced with this combined approach.
- Also, the results will be no worse than traditional approaches, since these tools are incorporated as well.
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