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J-Resolved 1H NMR 1D-Projections for Large-Scale Metabolic Phenotyping Studies: Application to Blood Plasma Analysis

Rodriguez-Martinez, Andrea, Posma, Joram M., Ayala, Rafael, Harvey, Nikita, Jimenez, Beatriz, Neves, Ana L., Lindon, John C., Sonomura, Kazuhiro, Sato, Taka-Aki, Matsuda, Fumihiko, Zalloua, Pierre, Gauguier, Dominique, Nicholson, Jeremy K., Dumas, Marc-Emmanuel
Analytical chemistry 2017 v.89 no.21 pp. 11405-11412
biomarkers, blood plasma, gas chromatography-mass spectrometry, humans, metabolites, molecular epidemiology, nuclear magnetic resonance spectroscopy, phenotype
¹H nuclear magnetic resonance (NMR) spectroscopy-based metabolic phenotyping is now widely used for large-scale epidemiological applications. To minimize signal overlap present in 1D ¹H NMR spectra, we have investigated the use of 2D J-resolved (JRES) ¹H NMR spectroscopy for large-scale phenotyping studies. In particular, we have evaluated the use of the 1D projections of the 2D JRES spectra (pJRES), which provide single peaks for each of the J-coupled multiplets, using 705 human plasma samples from the FGENTCARD cohort. On the basis of the assessment of several objective analytical criteria (spectral dispersion, attenuation of macromolecular signals, cross-spectral correlation with GC-MS metabolites, analytical reproducibility and biomarker discovery potential), we concluded that the pJRES approach exhibits suitable properties for implementation in large-scale molecular epidemiology workflows.