Dataset Information

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

ABSTRACT: 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.

INSTRUMENT(S): Bruker

PROVIDER: MTBLS540 | MetaboLights | 2018-07-23

REPOSITORIES: MetaboLights

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

Rodriguez-Martinez Andrea A Posma Joram M JM Ayala Rafael R Harvey Nikita N Jimenez Beatriz B Neves Ana L AL Lindon John C JC Sonomura Kazuhiro K Sato Taka-Aki TA Matsuda Fumihiko F Zalloua Pierre P Gauguier Dominique D Nicholson Jeremy K JK Dumas Marc-Emmanuel ME

Analytical chemistry 20171013 21

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 ...[more]

PMID: 28937204

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Project description:Untargeted 1H NMR metabolomics is a robust and reproducible approach to study metabolism in biological samples, providing unprecedented insight into altered cellular processes associated with human diseases. Metabolomics is increasingly used alongside other -omics techniques, such as proteomics and transcriptomics, to detect instantaneous altered cellular function, for example the role of blood neutrophils in the inflammatory response. However, in some clinical settings e.g. pediatrics research, blood samples may be limited, restricting the amount of cellular material available for metabolomics analysis. In this study we wanted to establish the optimal 1D 1H NMR metabolomics pipeline for use with human neutrophil samples with low input material. We compared the effect of neutrophil isolation protocols using Ficoll-Paque or negative selection using antibody-labelled magnetic beads on neutrophil metabolite profiles. We also compared the effect of absolute cell counts ranging from 100,000 to 5 million neutrophils in total on the identities of metabolites that can be detected with increasing number of scans (NS) from 256 to 2,048. We found that variance in neutrophil profile was higher with N isolation method event though choice of isolation method did not significantly alter the metabolite profile of human neutrophils measured by 1D 1H NMR spectroscopy. The minimum number of cells required for detection of human metabolites was 400,000 at NS 256 for spectra acquired with a cryoprobe equipped 700MHz. Increasing the NS to 2,048 increased metabolite detection at the very lowest cell counts (<400,000 neutrophils), however this was associated with a significant increase in analysis time which would be rate-limiting for large studies. Application of a correlation reliability score (CRS) filtering method to the spectral bins preserved the essential discriminatory features of the PLS-DA models whilst improving the dataset robustness and analytical precision.

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Dataset Information

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

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

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