Method for predicting chemical shift values of NMR spin systems in a sample of a fluid class, in particular in a sample of biofluid

摘要

#$%^&*AU2017203959B220201105.pdf#####50 Abstract A method for predicting chemical shift values of NMR spin systems belonging to 5 compounds contained in a sample of a fluid class using NMR spectroscopy, with the following steps: a) providing a model appliance representing a correlation information between captured characteristics of the fluid class, including concentrations of captured substances contained in the fluid class, and chemical shift values of captured 10 NMR spin systems belonging to compounds contained in the fluid class, with said compounds being among said captured substances, wherein the model appliance comprises a definition of reference NMR spin systems, with the reference NMR spin systems being a subset of the captured NMR spin systems, with the reference NMR spin systems belonging to is compounds which are omnipresent in the fluid class, b) recording an NMR spectrum of the sample of the fluid class; c) identifying peaks in the recorded NMR spectrum which belong to the defined reference NMR spin systems of the model appliance, and determining experimental chemical shift values of said peaks from the recorded NMR 20 spectrum; d) predicting a chemical shift value (30) of at least one of the captured NMR spin systems not belonging to the reference NMR spin systems by applying the model appliance onto the experimental chemical shift values (10) of the reference NMR spin systems. 25 The invention allows a more reliable and easier, in particular faster, attribution of peaks in an NMR spectrum of a sample of a fluid class, in particular biofluid, to NMR spins systems of compounds contained in the sample. (Fig. 4)00 0) V*~TUU) (NIO N c~~*)- EQ N VC14 T- LLS aL cv.)( CV -0 (NJ r- a '0 2o "I::1 0 *uu*r* C% LL C wX cq CO V- C%4 -U 00 LL~