NMR provided high-throughput metabolites information for various research areas in human diseases, nutritional science, and environmental science studies, the peak overlap issue is one of the most critical problems that limited the applications of NMR in metabolomics. Though 2D NMR has been widely applied in metabolomics, most applications were mainly focused on metabolites identification purposes and the bottle-neck limitations for applying high-throughput 2D NMR data for quantity related statistical analysis lies on the data interpretation methods. Our new developed procedure applied the high-resolution 1D NMR metabolites chemical shift range to filter the 2D NMR data. The new method was demonstrated by a mixture of standard metabolites with 2D Non-uniform sampling (NUS) total correlation spectroscopy (TOCSY) data. With the help of the 1D spectra as the chemical shift range, our method successfully filtered out the important features with a high success rate, and the extracted peaks also showed high linearity between the calculated intensities and the concentrations of metabolites from a range of 0.05 mM to 2 mM. In summary, our study also provided a practical way which makes the 2D NMR experiments as a routine method for future metabolomics studies.

Study of two-dimensional NMR data extraction methods for quantitative analysis

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.