Multi-solvent suppression ultrafast 2D COSY for high-throughput wine screening

This is the data to the manuscript of the mentioned title. Mulit-solvent suppression scheme with ultrafast COSY was tested on repeatability (n = 5) and compared to previously published suppression methods. Exact method details can be found in the publication. Abstract: Nuclear Magnetic Resonance (NMR) is a powerful analytical tool for wine analysis, to identify and quantify a metabolite composition. However, a limiting factor of 1D 1H NMR spectroscopy is the overlap of signals in complex mixtures. While conventional 2D NMR methods disperse the signal over two dimensions, they are associated with long experiment times. In the case of wine, interesting metabolites are also often masked by the large water and ethanol peaks. To improve wine analysis by NMR, a method that uses the advantages of 2D NMR while suppressing solvent signals and being within the timeframe of 1D NMR is highly desirable. Interleaved ultrafast COSY (iuf-COSY) offers a possibility for fast acquisition of a 2D spectrum and has been demonstrated as a powerful tool in metabolomics studies. Here, the iuf-COSY experiment has been adapted to suppress water and ethanol signals by using a shaped pulse and a noesy block. This approach efficiently suppresses solvent signals and gives a 2D COSY spectrum of wine in approximately 20 min. Important metabolites that originally were covered by solvent signals could be annotated, while minimal interleaving artefacts were observed. This is an efficient method to acquire a COSY spectrum of a wine sample, which can aid with the identification and discrimination of metabolites in future wine studies, while working within a high-throughput time scale. This might be particularly interesting in the field of wine metabolomics, quality control, authenticity and fraud.