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An R-Package for the Deconvolution and Integration of 1D NMR Data: MetaboDecon1D
Häckl, Martina, Tauber, Philipp, Schweda, Frank, Zacharias, Helena U., Altenbuchinger, Michael, Oefner, Peter J.
und Gronwald, Wolfram
(2021)
An R-Package for the Deconvolution and Integration of 1D NMR Data: MetaboDecon1D.
Metabolites 11 (7), S. 452.
Veröffentlichungsdatum dieses Volltextes: 28 Jul 2021 10:21
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.46441
Zusammenfassung
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 ...
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.
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| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Metabolites | ||||
| Verlag: | MDPI | ||||
|---|---|---|---|---|---|
| Ort der Veröffentlichung: | BASEL | ||||
| Band: | 11 | ||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 7 | ||||
| Seitenbereich: | S. 452 | ||||
| Datum | 13 Juli 2021 | ||||
| Institutionen | Medizin > Institut für Funktionelle Genomik > Lehrstuhl für Funktionelle Genomik (Prof. Oefner) Biologie und Vorklinische Medizin > Institut für Physiologie > Prof. Dr. Frank Schweda | ||||
| Identifikationsnummer |
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| Stichwörter / Keywords | SPECTRA; QUANTIFICATION; SPECTROSCOPY; NMR; 1D; deconvolution; metabolites; quantification; signal identification | ||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 570 Biowissenschaften, Biologie 600 Technik, Medizin, angewandte Wissenschaften > 610 Medizin | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Zum Teil | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-464414 | ||||
| Dokumenten-ID | 46441 |
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