Evaluation of pure shift NMR methods for the analysis of complex metabolite mixtures with a benchtop NMR spectrometer

This dataset presents the results of an analytical evaluation of optimised pure shift (PS) NMR spectroscopy pulse sequences. These pulse sequences were designed to analyse complex biological or metabolite mixtures using a low-cost, cryogen-free and compact benchtop NMR spectrometer. The data were collected with six PS pulse sequences, based on three families of PS NMR techniques: 1D projections of 2D J-resolved spectra, Zangger-Sterk (ZS) and PSYCHE pulse sequences. PS NMR spectroscopy consists of removing the signal multiplicity observed in 1D 1H NMR, thereby simplifying the complex spectral information. The PS NMR methods were evaluated in terms of resolution, sensitivity, spectral purity and repeatability over 22 minutes for each acquisition. Data from these evaluations are included in this dataset. The best PS method was found to be the 1D projections of 2D J-resolved double-echo spectra (J-RES DE), in combination with an improved processing strategy. The potential of this J-RES DE PS strategy was illustrated on a real commercial fish food formulation sample, containing small key metabolites involved in the growth performance of fish. The corresponding spectral data is also included in this dataset. The quality of the resulting PS spectra opens promising perspectives for the profiling of complex biological mixtures on compact NMR systems. These results are discussed in greater detail here: https://pubs.rsc.org/en/content/articlelanding/2025/ay/d5ay00006h Or here: https://doi.org/10.1039/D5AY00006H