Accelerating Two-Dimensional NMR-based Metabolite Identification by Developing POKY Extensions

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Presenter(s)

Abigail Chiu

Abstract or Description

Metabolomics is a rising field that studies the metabolites of organisms to understand its biochemical pathways. Nuclear magnetic resonance (NMR) spectroscopy and mass spectrometer (MS) are two major techniques for metabolomics that are complementary to each other. NMR-based approach is highly reproducible and quantitative, and MS-based approach is more sensitive. It is common to use 1D and 2D NMR for quantification and identification respectively. Despite ¹H,¹³C heteronuclear single quantum coherence (HSQC) experiment provides the fingerprint of the sample, it is cumbersome to analyze the acquired spectrum because the user needs to download each HSQC spectrum from a standard compound with hundreds and thousands of compounds to compare against the data acquired from the sample. Therefore, I believe my project “Accelerating Two-Dimensional NMR-based Metabolite Identification by Developing POKY Extensions” is impactful because it will create a user-friendly foundation for the identification of metabolites by preprocessing the standard HSQC library from BMRB that allows the user to just drag-and-drop the preprocessed data into the POKY suite to compare to their metabolites data.