Chapter 5 Metabolomics Copyright 2016 Elsevier Inc All

FIGURE 5. 1 Schematic diagram depicting the application of NMR and MS-based metabolic profiling for early disease diagnosis, systems biology research, and discovery of dietary and nutritional biomarkers and drug targets. Copyright © 2016 Elsevier Inc. All rights reserved. 2

FIGURE 5. 2 (A) ROC curve for a 12 -metabolite NMR-based statistical model for detecting pancreatic cancer; (B) Score plots from the results of PCA analysis of NMR spectra from breast cancer and normal controls. Open diamonds represent normal samples and black solid diamonds represent breast cancer samples. Ellipses in the score plots illustrate the 95% confidence level; and (C) Typical results of a HCA of metabolic profiles from three types of cells with and without treatment with a drug. Part (A) modified from [101] K. Owusu-Sarfo, V. M. Asiago, L. Deng, H. Gu, S. Wei, N. Shanaiah, et al. , NMRbased metabolite profiling of pancreatic cancer. Curr. Metabolomics 2 (2014) 204212 and Part (B) modified from H. Gu, Z. Pan, B. Xi, V. Asiago, B. Musselman, D. Raftery, Principal component directed partial least squares analysis for combining nuclear magnetic resonance and mass spectrometry data in metabolomics: application to the detection of breast cancer. Anal. Chim. Acta. 686 (2011) 5763. Copyright © 2016 Elsevier Inc. All rights 3 reserved.