Software-assisted serum metabolite quantification using NMR

• Published in: Analytica chimica acta Vol. 934; pp. 194 - 202
• Main Authors: Jung, Young-Sang, Hyeon, Jin-Seong, Hwang, Geum-Sook
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 31.08.2016
• Subjects: Metabolomics; Nuclear magnetic resonance; Profiling; Quantification; Serum; Metabolomics; Profiling; Quantification; QUANTAS; EINT; RORIGIN; PULCON; ELW; ERETIC; SNR; HSA; CPMG; CSI; Serum; ECORR; Nuclear magnetic resonance; T1; T2; fHSA; FID; DSS; ER; VC; Acq; VD; EPOS; TSP; NMR; RD; FWHM; NOESY
• ISSN: 0003-2670; 1873-4324
• DOI: 10.1016/j.aca.2016.04.054

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. [Display omitted] •We present the software-assisted serum metabolite quantification (SASMeQ) method for NMR-based metabolic profiling.•SASMeQ integrated Chenomx and ERETIC2 software for quantification of serum metabolites.•SASMeQ provides an accurate and reliable method for absolute quantification.