Imperial College London
Alternate

DrBeatrizJimenez

Faculty of Medicine, Department of Metabolism, Digestion and Reproduction

NMR Manager
 
 
 
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Contact

 

+44 (0)20 7594 2441b.jimenez Website

 
 
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Location

 

E306Burlington DanesHammersmith Campus

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Summary

 

Publications

Citation

BibTex format

@article{Takis:2021:10.1021/acs.analchem.1c00113,
author = {Takis, PG and Jiménez, B and Al-Saffar, NMS and Harvey, N and Chekmeneva, E and Misra, S and Lewis, MR},
doi = {10.1021/acs.analchem.1c00113},
journal = {Analytical Chemistry},
pages = {4995--5000},
title = {A computationally lightweight algorithm for deriving reliable metabolite panel measurements from 1D 1H NMR.},
url = {http://dx.doi.org/10.1021/acs.analchem.1c00113},
volume = {93},
year = {2021}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Takis,PG
AU  - Jiménez,B
AU  - Al-Saffar,NMS
AU  - Harvey,N
AU  - Chekmeneva,E
AU  - Misra,S
AU  - Lewis,MR
DO  - 10.1021/acs.analchem.1c00113
EP  - 5000
PY  - 2021///
SN  - 0003-2700
SP  - 4995
TI  - A computationally lightweight algorithm for deriving reliable metabolite panel measurements from 1D 1H NMR.
T2  - Analytical Chemistry
UR  - http://dx.doi.org/10.1021/acs.analchem.1c00113
UR  - https://www.ncbi.nlm.nih.gov/pubmed/33733737
UR  - https://pubs.acs.org/doi/10.1021/acs.analchem.1c00113
UR  - http://hdl.handle.net/10044/1/87636
VL  - 93
ER  -
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