Identifying unknown metabolites using NMR-based metabolic profiling techniques.

Nature Protocols
Isabel Garcia-PerezJeremy K Nicholson

Abstract

Metabolic profiling of biological samples provides important insights into multiple physiological and pathological processes but is hindered by a lack of automated annotation and standardized methods for structure elucidation of candidate disease biomarkers. Here we describe a system for identifying molecular species derived from nuclear magnetic resonance (NMR) spectroscopy-based metabolic phenotyping studies, with detailed information on sample preparation, data acquisition and data modeling. We provide eight different modular workflows to be followed in a recommended sequential order according to their level of difficulty. This multi-platform system involves the use of statistical spectroscopic tools such as Statistical Total Correlation Spectroscopy (STOCSY), Subset Optimization by Reference Matching (STORM) and Resolution-Enhanced (RED)-STORM to identify other signals in the NMR spectra relating to the same molecule. It also uses two-dimensional NMR spectroscopic analysis, separation and pre-concentration techniques, multiple hyphenated analytical platforms and data extraction from existing databases. The complete system, using all eight workflows, would take up to a month, as it includes multi-dimensional NMR experiments ...Continue Reading

References

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Citations

Sep 24, 2020·International Journal of Molecular Sciences·Aneta BalcerczykGilles J P Rautureau
Jan 28, 2021·International Journal of Molecular Sciences·Faisal HayatMarie E Migaud
Jan 30, 2021·Nature Reviews. Drug Discovery·Atanas G AtanasovClaudiu T Supuran
Mar 16, 2021·Angewandte Chemie·Rongxin LiJingjing Wan
Aug 14, 2021·Clinical & Translational Immunology·Jingya YanShanlin Fu
Nov 13, 2020·Analytical Chemistry·Arthur S EdisonSicong Zhang
Aug 20, 2021·Cellular and Molecular Life Sciences : CMLS·Andrey S MarchevMilen I Georgiev
Oct 22, 2021·Journal of Natural Products·Alexandra G DuránAna M Simonet

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Methods Mentioned

BETA
NMR
irradiating
by
2D-NMR
urine sample collection
biopsy

Software Mentioned

SampleJet
DOSY
STORM
Bruker
AMIX
Topspin
STOCSY Workflow
_ STORM
JMP
iSTOCSY

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