Quantitative determination of metabolites in human urine by 1H NMR spectroscopy

NMR spectroscopy reveals acetylsalicylic acid metabolites in the human urine for drug compliance monitoring

“…All spectra were acquired at 25° C. The assignment of signals is given relative to TMS. Spectral assignment of endogenous compounds in urine samples was performed by taking into account the literature data on chemical shifts in biological fluids and spin-spin interaction constants [ 17 , 18 ]. Preliminarily, in order to distinguish the signals of aspirin metabolites against the background of healthy human metabolites, such as hippuric acid, 1 H NMR spectra of standard compounds, purchased from Sigma-Aldrich (salicylic, salicyluric and gentisic acids, corresponding to the major metabolites of acetylsalicylic acid and hippuric acid) were recorded under the same experimental conditions as urine samples.…”

“…NMR spectroscopy is recognized as a rapid, non-invasive, reliable method for metabolomic studies in biological fluids, such as urine or blood, and used in order to develop new analytical methods for diagnosing diseases [ 17 , 18 ]. The main advantages of NMR are the non-destructive nature of NMR spectroscopy and the relative simplicity of sample preparation, as the latter does not require chromatographic separation or chemical derivatization, and high level of experimental reproducibility.…”

“…On the other hand, modern NMR spectrometers with 400–600 MHz frequency allow the detection and quantitative determination of compounds in concentrations of 10–8 M and below relatively fast (about 10 minutes) [ 17 ].…”