Takis, Panteleimon G; Jimenez, Beatriz; Al-Saffar, Nada MS; Harvey, Nikita; Chekmeneva, Elena; Misra, Shivani; Lewis, Matthew R; (2021) A Computationally Lightweight Algorithm for Deriving Reliable Metabolite Panel Measurements from 1D H-1 NMR. Analytical Chemistry , 93 (12) pp. 4995-5000. 10.1021/acs.analchem.1c00113.

Preview

Text A Computationally Lightweight Algorithm for Deriving Reliable Metabolite Panel Measurements from 1D sup1supH NMR.pdf - Published Version Download (2MB) | Preview

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 evaluated using an additional >8800 spectra, yielding an assignment accuracy greater than 99.5% for all 22 metabolites targeted. Further validation of its quantitation capabilities illustrated a reliable performance among challenging phenotypes. The simplicity and complete automation of the approach support the application of NMR-based metabolite panel measurements in clinical and population screening applications.

Download activity - last month

Export as JSONCSVXML

Download activity - last 12 months

Export as CSVXMLJSON

Downloads by country - last 12 months

Export as CSVXMLJSON

Archive Staff Only

View Item