title: Improved methods for the acquisition and interpretation of NMR metabolomic data.
abstract: The high spectral congestion typically observed in one-dimensional (1D) 1H nuclear magnetic resonance (NMR) spectra of tissue extracts and biofluids limits the metabolic information that can be extracted. This study evaluates the application of two-dimensional J-resolved (JRES) spectroscopy for metabolomics, which can provide proton-decoupled projected 1D spectra (p-JRES). This approach is illustrated by an investigation of embryogenesis in Japanese medaka (Oryzias latipes), an established fish model for developmental toxicology. When combined with optimized spectral pre-processing,(2) including a 0.005-ppm bin width for data segmentation and a logarithmic transformation, the reduced congestion in the p-JRES spectra increases the likelihood that a specific metabolite can be accurately integrated and thus increases the extractable information content of the spectra. Principal components analysis of the p-JRES spectra reveals the concept of a developmental trajectory that summarizes the changes in the NMR-visible metabolome throughout medaka embryogenesis. Advantages and potential disadvantages of the p-JRES approach are discussed.
authors.affiliation: Department of Environmental Toxicology, University of California, Davis, CA 95616, USA. MRViant@UCDavis.edu
authors.forename: Mark R
authors.initials: MR
authors.lastname: Viant
mesh_terms: D000818:Animals; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D015999:Multivariate Analysis; D009990:Oryzias / Q000196:embryology / Q000378:metabolism*; D011522:Protons; D013223:Statistics as Topic / Q000379:methods*; D013997:Time Factors
chemical_list: D011522:Protons