Klein, Matthias S. and Oefner, Peter J. and Gronwald, Wolfram (2013) MetaboQuant: a tool combining individual peak calibration and outlier detection for accurate metabolite quantification in 1D H-1 and H-1-C-13 HSQC NMR spectra. BIOTECHNIQUES, 54 (5). 251-+. ISSN 0736-6205,
Full text not available from this repository. (Request a copy)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 at http://genomics.uniregensburg.de/site/institute/software/metaboquant/ as stand-alone software for Windows or run on other operating systems from within Madab. Separate software for peak fitting and integration is necessary in order to use MetaboQuant.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | NUCLEAR-MAGNETIC-RESONANCE; DAIRY-COWS; SPECTROSCOPY; METABOLOMICS; URINE; |
| Subjects: | 600 Technology > 610 Medical sciences Medicine |
| Divisions: | Medicine > Institut für Funktionelle Genomik > Lehrstuhl für Funktionelle Genomik (Prof. Oefner) |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 09 Apr 2020 07:33 |
| Last Modified: | 09 Apr 2020 07:33 |
| URI: | https://pred.uni-regensburg.de/id/eprint/16694 |
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