A Computationally Lightweight Algorithm for Deriving Reliable Metabolite Panel Measurements from 1D ¹H NMR.

ABSTRACT: Small Molecule Enhancement SpectroscopY (SMolESY) was employed to develop a unique and fully automated computational solution for the assignment and integration of ¹H nuclear magnetic resonance (NMR) signals from metabolites in challenging matrices containing macromolecules (herein blood products). Sensitive and reliable quantitation is provided by instant signal deconvolution and straightforward integration bolstered by spectral resolution enhancement and macromolecular signal suppression. The approach is highly efficient, requiring only standard one-dimensional ¹H NMR spectra and avoiding the need for sample preprocessing, complex deconvolution, and spectral baseline fitting. The performance of the algorithm, developed using >4000 NMR serum and plasma spectra, was e

SUBMITTER: Takis PG 

PROVIDER: S-EPMC8041249 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature