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Research TutorialsResearch Tutorials MetabonomicsMetabonomics Applications in Drug DevelopmentApplications in Drug Development Structure Elucidation of New BiomarkersStructure Elucidation of New Biomarkers Ranking StudyRanking Study HSQC 2D-NMRHSQC 2D-NMR
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      Specific Biomarkers
      Patterns of Biomarkers
      Structure Elucidation of New Biomarkers
        Competitive Study
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          Influences of Study Protocol
          Clustering of Compounds
          Statistical Identification of Correlated Signals
          HSQC 2D-NMR
          Validation of Structure Identity
          Biochemical Interpretation
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Structure Elucidation by HSQC NMR Experiments

PLS-STOCSY identified three signals of the unknown metabolite at 3.2 ppm, 3.52 ppm and 4.08 ppm. To elucidate the structure a 2D-NMR experiment was performed using a sample of group 2. The special experiment, which is called HSQC, allows elucidating the direct conectivities of proton and carbon atoms. Therefore the carbon atoms directly connected to the proton atoms, which had been identified by PLS-STOCSY, could be identified.

2D-NMR spectrum (HSQC) of a sample of group 2, which allows identifying directly connected proton atoms and carbon atoms. The protons previously identified are marked by green circles. The directly connected carbon atoms are marked by green squares.

Due to the chemical shifts of the carbon atoms, which are connected to the previously identified proton atoms, the unknown metabolite could be identified as choline, which is an important endogenous metabolite.

Structure of Choline

 

 

 

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