An approach to the simultaneous quantitative analysis of metabolites in table wines by (1)H NMR self-constructed three-dimensional spectra

Abstract

Wine consists of several hundred components with different concentrations, including water, ethanol, glycerol, organic acids and sugars. Accurate quantification of target compounds in such complex samples is a difficult task based on conventional (1)H NMR spectra due to some challenges. In this paper, the three-dimensional spectrum was constructed firstly by simply repeating (1)H NMR spectrum itself so as to extract the features of target compounds by Tchebichef moment method. A proof-of-concept model system, the determination of five metabolites in wines was utilized to evaluate the performance of the proposed strategy. The results indicate that the proposed approach can provide accurate and reliable concentration predictions, probably the best results ever achieved using PLS and interval-PLS methods. Our novel strategy has not only good performance but also does not require laborious multi-step and subjective pretreatments. Therefore, it is expected that the proposed method could extend the application of conventional (1)H NMR.

Keywords: (1)H NMR; Ethanol (PubChem CID: 702); Glycerol (PubChem CID: 753); Lactic acid (PubChem CID: 612); Malic acid (PubChem CID: 525); Metabolites; Methanol (PubChem CID: 887); Partial least square regression; Quantitative analysis; Self-constructed three-dimensional spectrum; Tchebichef moment method.