Mapping of <sup>1</sup> H NMR chemical shifts relationship with chemical similarities for the acceleration of metabolic profiling: Application on blood products.
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ABSTRACT: One-dimensional (1D) proton-nuclear magnetic resonance (1 H-NMR) spectroscopy is an established technique for the deconvolution of complex biological sample types via the identification/quantification of small molecules. It is highly reproducible and could be easily automated for small to large-scale bioanalytical, epidemiological, and in general metabolomics studies. However, chemical shift variability is a serious issue that must still be solved in order to fully automate metabolite identification. Herein, we demonstrate a strategy to increase the confidence in assignments and effectively predict the chemical shifts of various NMR signals based upon the simplest form of statistical models (i.e., linear regression). To build these models, we were guided by chemical homology in
SUBMITTER: Takis PG
PROVIDER: S-EPMC10946494 | biostudies-literature | 2023 Dec
REPOSITORIES: biostudies-literature
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