Modelling the acid/base 1H NMR chemical shift limits of metabolites in human urine


Despite the use of buffering agents the 1H NMR spectra of biofluid samples in metabolic profiling investigations typically suffer from extensive peak frequency shifting between spectra. These chemical shift changes are mainly due to differences in pH and divalent metal ion concentrations between the samples. This frequency shifting results in a… (More)
DOI: 10.1007/s11306-016-1101-y

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