Advanced NMR and MS methods for metabolite profiling

ANYL 205

Daniel Raftery, raftery@purdue.edu, Zhengzheng Pan, Huawen Chen, Nari Talaty, and R. Graham Cooks, cooks@purdue.edu. Department of Chemistry, Purdue University, 560 Oval Drive, West Lafayette, IN 47907
While the analysis of biofluid samples by 1D NMR and pattern recognition methods have proven effective at discriminating sample populations, these methods tend to focus on the analytes with high concentration. New approaches developed in the Raftery lab focus on both major and minor components to provide improved ability for discriminating similar samples. Two advanced approaches for enhancing the ability of NMR for metabolic profiling with examples using both small animal and human samples will be discussed. We are also combining results of NMR with desorption electrospray ionization mass spectrometry (DESI-MS) to provide additional information for distinguishing diseased and healthy populations. Not only can we use similar statistical approaches to analyze the DESI-MS spectra as we do with NMR, but we can also combine or correlate the results of NMR and MS to identify possible biomarkers and important changes in metabolic pathways due to disease.