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Creators/Authors contains: "Hubbard, Allen H."

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  1. Abstract The capacity to leverage high resolution mass spectrometry (HRMS) with transient isotope labeling experiments is an untapped opportunity to derive insights on context-specific metabolism, that is difficult to assess quantitatively. Tools are needed to comprehensively mine isotopologue information in an automated, high-throughput way without errors. We describe a tool, Stable Isotope-assisted Metabolomics for Pathway Elucidation (SIMPEL), to simplify analysis and interpretation of isotope-enriched HRMS datasets. The efficacy ofSIMPELis demonstrated through examples of central carbon and lipid metabolism. In the first description, a dual-isotope labeling experiment is paired withSIMPELand isotopically nonstationary metabolic flux analysis (INST-MFA) to resolve fluxes in central metabolism that would be otherwise challenging to quantify. In the second example,SIMPELwas paired with HRMS-based lipidomics data to describe lipid metabolism based on a single labeling experiment. Available as an R package,SIMPELextends metabolomics analyses to include isotopologue signatures necessary to quantify metabolic flux. 
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