237 Chemometric Analysis of Metabonomic NMR Data

Thursday, November 5, 2009: 9:20 AM
Hereford (Camino Real Hotel)
Todd M. Alam, Ph.D. , NMR Facility, Sandia National Laboratories, Albuquerque, NM
In this seminar an overview of the different metabonomic research efforts using NMR spectroscopy at Sandia National Laboratories will be presented. These include recent collaborative efforts into the analysis of metabonomic 1H NMR spectral data following phosphate chemical exposure. The impact of different mathematical normalization and filtering techniques are explored. It is demonstrated that metabolite fingerprints for exposure to tributyl phosphate (TBP) and triphenyl phosphate (TPP) can be distinguished, as well differences in low and high dosage rates of TPP exposure. The present limitations and future goals to improve these analysis methods will be discussed. In the second part of the talk, research directed towards combining data sets from different NMR instrument prior to multi-variate analysis will be present. It is demonstrated that instrumental transfer methods are possible for simple mixtures, but for complex biofluids (metabonomic) NMR data there are several major obstacles that still need to be addressed.
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