Abstract #5586

A MatLab-based simulation program (tcaSIM2) for predicting NMR spectra and MS data for 13C tracer experiments

A. Dean Sherry^1,2, Qiang Li³, Mark Jeffrey³, Shawn Burgess¹, and Craig R. Malloy¹

¹Advanced Imaging Research Center, University of Texas Southwestern Medical Center, Dallas, TX, United States, ²Chemistry, University of Texas at Dallas, Richardson, TX, United States, ³Advanced Imaging Research Center, UT Southwestern Medical Center

A MatLab-based program is presented for predicting ¹³C NMR spectra and mass ¹³C isotopomer data of various tissue metabolites in a ¹³C tracer experiments. The program is useful for predicting changes in ¹³C multiplet patterns in NMR spectra and changes in mass isotopomer ratios in mass spectral data as a tissue responds to changes in flux of various substrates through completing pathways involving mitochondrial metabolism. The program tcaSIM₂ (copies available free of charge) is also valuable for teaching metabolism and analysis of ¹³C NMR data and mass spec data in metabolic tracer experiments.

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