A field-invariant method for quantitative analysis with benchtop NMR

Recently developed benchtop instruments have the potential of bringing the benefits of NMR spectroscopy to the wide variety of industrial applications. Unfortunately, their low spectral resolution poses significant challenges for traditional quantification approach. Here we present a novel model-based method designed to overcome these challenges. By defining our models in terms of quantum mechanical properties of the underlying spin system, we make our approach invariant to the spectrometer field strength and especially suitable for analyzing benchtop data. Our experimental results on prepared samples and natural fruit juices confirm the applicability of our method for quantitative analysis of medium-field H-1 NMR spectra. The developed method succeeds in accurately separating the spectra of glucose anomers and even monitoring their interconversion in non-deuterated water. Furthermore, the compositions of unbuffered natural fruit juices estimated using data from 43 MHz to 400 MHz spectrometers are in good agreement with each other and with the reference values from nutrition databases. (C) 2018 Elsevier Inc. All rights reserved.