title: Software-assisted serum metabolite quantification using NMR.
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.
authors: Integrated Metabolomics Research Group, Western Seoul Center, Korea Basic Science Institute, Seoul, 120-140, Republic of Korea.
authors: Young-Sang
authors: YS
authors: Jung
authors: Integrated Metabolomics Research Group, Western Seoul Center, Korea Basic Science Institute, Seoul, 120-140, Republic of Korea.
authors: Jin-Seong
authors: JS
authors: Hyeon
authors: 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.
authors: Geum-Sook
authors: GS
authors: Hwang
mesh_terms: D000818:Animals; D009682:Magnetic Resonance Spectroscopy; D008297:Male; D055432:Metabolomics; D051379:Mice; D008810:Mice, Inbred C57BL; D012709:Serum Albumin / Q000378:metabolism*; D012984:Software
chemical_list: D012709:Serum Albumin
keywords: Metabolomics; Nuclear magnetic resonance; Profiling; Quantification; Serum