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Metabolites. 2016 Sep 2;6(3). pii: E27. doi: 10.3390/metabo6030027.

NMR Chemical Shift Ranges of Urine Metabolites in Various Organic Solvents.

Author information

1
Institute of Organic Chemistry, Karlsruhe Institute of Technology, Fritz-Haber-Weg 6, Karlsruhe 76131, Germany. benjamin.goerling@kit.edu.
2
Institute for Biological Interfaces 4-Magnetic Resonance, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, Eggenstein-Leopoldshafen 76344, Germany. benjamin.goerling@kit.edu.
3
Institute of Organic Chemistry, Karlsruhe Institute of Technology, Fritz-Haber-Weg 6, Karlsruhe 76131, Germany. stefan.braese@kit.edu.
4
Institute for Toxicology and Genetics, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, Eggenstein-Leopoldshafen 76344, Germany. stefan.braese@kit.edu.
5
Institute of Organic Chemistry, Karlsruhe Institute of Technology, Fritz-Haber-Weg 6, Karlsruhe 76131, Germany. burkhard.luy@kit.edu.
6
Institute for Biological Interfaces 4-Magnetic Resonance, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, Eggenstein-Leopoldshafen 76344, Germany. burkhard.luy@kit.edu.

Abstract

Signal stability is essential for reliable multivariate data analysis. Urine samples show strong variance in signal positions due to inter patient differences. Here we study the exchange of the solvent of a defined urine matrix and how it affects signal and integral stability of the urinary metabolites by NMR spectroscopy. The exchange solvents were methanol, acetonitrile, dimethyl sulfoxide, chloroform, acetone, dichloromethane, and dimethyl formamide. Some of these solvents showed promising results with a single batch of urine. To evaluate further differences between urine samples, various acid, base, and salt solutions were added in a defined way mimicking to some extent inter human differences. Corresponding chemical shift changes were monitored.

KEYWORDS:

DMSO; NMR spectroscopy; methanol; solvents; urine

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