NMR and MS-based metabolomics: Development and applications
Abstract
The field of metabolomics focuses on the study of biochemical changes occurring in living systems and utilizes the quantitative measurement of multiple metabolites in parallel. Nuclear magnetic resonance (NMR) and mass spectrometry (MS) are the two most commonly used tools in this field, as they provide comprehensive measurements of complex metabolic profiles in biological systems. In addition, multivariate statistical analysis, when combined with NMR and MS, provides enormous opportunities for metabolomics research beyond simple univariate data comparisons. In this dissertation, the development and application of NMR- and MS-based metabolomics are introduced with an emphasis on biomarker discover for human disease detection. To combine the advantages of both NMR and MS, principal component and orthogonal signal correction directed partial least squares analysis (PC-OSC-PLS) has been developed for the metabolomics field. This novel approach is highly useful for improving the classification related to the biological variation of interest, and should help identify useful biomarkers. It is also shown that NMR- and MS-based metabolomics can differentiate age and dietary effects in urinary metabolic profiles. In addition, NMR- and MS-based metabolomics is shown to be promising for the early and accurate detection of diseases including inborn errors of metabolism and breast cancer. Combination of NMR and MS data using supervised and unsupervised methods as well as correlation calculations are useful for the discovery of new disease biomarkers.^
Degree
Ph.D.
Advisors
Nicholas J. Giordano, Purdue University, M. Daniel Raftery, Purdue University.
Subject Area
Chemistry, Analytical|Biophysics, Medical
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