Targeted Profiling:  Quantitative Analysis of 1 H NMR Metabolomics Data

Extracting meaningful information from complex spectroscopic data of metabolite mixtures is an area of active research in the emerging field of "metabolomics", which combines metabolism, spectroscopy, and multivariate statistical analysis (pattern recognition) methods. Chemometric analysis and comparison of 1H NMR1 spectra is commonly hampered by intersample peak position and line width variation due to matrix effects (pH, ionic strength, etc.). Here a novel method for mixture analysis is presented, defined as "targeted profiling". Individual NMR resonances of interest are mathematically modeled from pure compound spectra. This database is then interrogated to identify and quantify metabolites in complex…