CHAPTER 12: Advances in Computational Analysis of Metabolomic NMR Data
Published:04 Jan 2018
Special Collection: 2018 ebook collectionSeries: New Developments in NMR
T. M. D. Ebbels, A. Rodriguez-Martinez, M. Dumas, and H. C. Keun, in NMR-based Metabolomics, ed. H. C. Keun, The Royal Society of Chemistry, 2018, pp. 310-323.
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In this chapter we discuss some of the more recent developments in preprocessing and statistical analysis of NMR spectra in metabolomics. Bayesian methods for analyzing NMR spectra are summarized and we describe one particular approach, BATMAN, in more detail. We consider techniques based on statistical associations, such as correlation spectroscopy (e.g. STOCSY and recent variants), as well as approaches that model the associations as a network and how these change under different biological conditions. The link between metabolism and genotype is explored by looking at metabolic GWAS and related techniques. Finally, we describe the relevance and current status of data standards for NMR metabolomics.