MetaboQuant: a tool combining individual peak calibration and outlier detection for accurate metabolite quantification in 1D 1H and 1H-13C HSQC NMR spectra. (May 2013)

• Record Type: Journal Article
• Authors: Klein, Matthias S.; Oefner, Peter J.; Gronwald, Wolfram
• Is Part Of: Biotechniques. Volume 54:Number 5(2013)
• Page Start: 251
• Page End: 256
• Publication Date: 2013-05
• Subjects: NMR -- metabolites -- quantification -- computer program; Biology, Experimental -- Periodicals; Molecular biology -- Periodicals; Medical technology -- Periodicals; Biology, Experimental; Medical technology; Molecular biology; Clinical Laboratory Techniques -- Periodicals; Research -- Periodicals; Medical Laboratory Science -- Periodicals; Periodicals; Electronic journals; 570
• DOI: 10.2144/000114026
• Languages: English
• ISSNs: 0736-6205

Abstract

Solution nuclear magnetic resonance (NMR) spectroscopy is widely used to analyze complex mixtures of organic compounds such as biological fluids and tissue extracts. Targeted profiling approaches with reliable compound quantitifcation are hampered, however, by signal overlap and other interferences. Here, we present a tool named MetaboQuant for automated compound quantification from pre-processed 1D and 2D heteronuclear single quantum coherence (HSQC) NMR spectral data and concomitant validation of results. Performance of MetaboQuant was tested on a urinary spike-in data set and compared with other quantification strategies. The use of individual calibration factors in combination with the validation algorithms of MetaboQuant raises the reliability of the quantification results. MetaboQuant can be downloaded athttp://genomics.uni-regensburg.de/site/institute/software/metaboquant/ as stand-alone software for Windows or run on other operating systems from within Matlab. Separate software for peak fitting and integration is necessary in order to use MetaboQuant.