Haeckl, Martina and Tauber, Philipp and Schweda, Frank and Zacharias, Helena U. and Altenbuchinger, Michael and Oefner, Peter J. and Gronwald, Wolfram (2021) An R-Package for the Deconvolution and Integration of 1D NMR Data: MetaboDecon1D. METABOLITES, 11 (7): 452. ISSN , 2218-1989
Full text not available from this repository. (Request a copy)Abstract
NMR spectroscopy is a widely used method for the detection and quantification of metabolites in complex biological fluids. However, the large number of metabolites present in a biological sample such as urine or plasma leads to considerable signal overlap in one-dimensional NMR spectra, which in turn hampers both signal identification and quantification. As a consequence, we have developed an easy to use R-package that allows the fully automated deconvolution of overlapping signals in the underlying Lorentzian line-shapes. We show that precise integral values are computed, which are required to obtain both relative and absolute quantitative information. The algorithm is independent of any knowledge of the corresponding metabolites, which also allows the quantitative description of features of yet unknown identity.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | SPECTRA; QUANTIFICATION; SPECTROSCOPY; NMR; 1D; deconvolution; metabolites; quantification; signal identification |
| Subjects: | 500 Science > 570 Life sciences 600 Technology > 610 Medical sciences Medicine |
| Divisions: | Medicine > Institut für Funktionelle Genomik > Lehrstuhl für Funktionelle Genomik (Prof. Oefner) Biology, Preclinical Medicine > Institut für Physiologie > Prof. Dr. Frank Schweda |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 06 Sep 2022 07:05 |
| Last Modified: | 06 Sep 2022 07:05 |
| URI: | https://pred.uni-regensburg.de/id/eprint/46654 |
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