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Abstract #5586

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

A. Dean Sherry1,2, 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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