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Anal Chim Acta. 2016 Aug 31;934:194-202. doi: 10.1016/j.aca.2016.04.054. Epub 2016 Jun 25.

Software-assisted serum metabolite quantification using NMR.

Author information

1
Integrated Metabolomics Research Group, Western Seoul Center, Korea Basic Science Institute, Seoul, 120-140, Republic of Korea.
2
Integrated Metabolomics Research Group, Western Seoul Center, Korea Basic Science Institute, Seoul, 120-140, Republic of Korea; Chenistry & Nano Science, Ewha Womans University, Seoul, Republic of Korea. Electronic address: gshwang@kbsi.re.kr.

Abstract

The goal of metabolomics is to analyze a whole metabolome under a given set of conditions, and accurate and reliable quantitation of metabolites is crucial. Absolute concentration is more valuable than relative concentration; however, the most commonly used method in NMR-based serum metabolic profiling, bin-based and full data point peak quantification, provides relative concentration levels of metabolites and are not reliable when metabolite peaks overlap in a spectrum. In this study, we present the software-assisted serum metabolite quantification (SASMeQ) method, which allows us to identify and quantify metabolites in NMR spectra using Chenomx software. This software uses the ERETIC2 utility from TopSpin to add a digitally synthesized peak to a spectrum. The SASMeQ method will advance NMR-based serum metabolic profiling by providing an accurate and reliable method for absolute quantification that is superior to bin-based quantification.

KEYWORDS:

Metabolomics; Nuclear magnetic resonance; Profiling; Quantification; Serum

PMID:
27506360
DOI:
10.1016/j.aca.2016.04.054
[Indexed for MEDLINE]

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