A method for predicting chemical shift values of NMR spin systems belonging to 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 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 compounds which are omnipresent in the fluid class, wherein the model appliance is derived from a teaching database, the teaching database comprising for each of a plurality of teaching samples of the fluid class - values of the captured characteristics, including values for the concentrations of the captured substances, - and chemical shift values of the captured NMR spin systems, obtained by means of a teaching NMR spectrum recorded of the respective teaching sample and assignment, in particular manual assignment, of peaks in the teaching NMR spectrum to the captured NMR spin systems and determining their chemical shift values; 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 spectrum; d) predicting a chemical shift value 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 of the reference NMR spin systems. 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 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 compounds which are omnipresent in the fluid class, wherein the model appliance is derived from a teaching database, the teaching database comprising for each of a plurality of teaching samples of the fluid class - values of the captured characteristics, including values for the concentrations of the captured substances, - and chemical shift values of the captured NMR spin systems, obtained by means of a teaching NMR spectrum recorded of the respective teaching sample and assignment, in particular manual assignment, of peaks in the teaching NMR spectrum to the captured NMR spin systems and determining their chemical shift values; - values of the captured characteristics, including values for the concentrations of the captured substances, - and chemical shift values of the captured NMR spin systems, obtained by means of a teaching NMR spectrum recorded of the respective teaching sample and assignment, in particular manual assignment, of peaks in the teaching NMR spectrum to the captured NMR spin systems and determining their chemical shift values; 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 spectrum; d) predicting a chemical shift value 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 of the reference NMR spin systems.