Qingxiangxing Baijiu sensory quality grade classification by 1H NMR and GC combined with multivariate statistical analysis

Abstract

The traditional uniform artificial sensory evaluation makes it difficult to standardize the classification of different sensory quality grades of Baijiu. In this study, a total of 92 authentic Qingxiangxing Baijiu samples with 3 sensory quality grades were carefully collected. Gas chromatography (GC) was used to determine 46 main flavor components and proton nuclear magnetic resonance (1H NMR) spectroscopy was employed to obtain hydrogen atom characteristic information of organic compounds. The principal component analysis (PCA), k-nearest neighbor (KNN) and linear discriminant analysis (LDA) models were conducted and fully validated by internal leave-one-out cross validation (LOOCV) and external repeated double random cross validation (RDRCV). The sensory quality grades of Qingxiangxing Baijiu were effectively classified by using GC and 1H NMR techniques coupled with PCA/KNN analysis with the averaged accuracy higher than 80%. In addition, synthetic minority oversampling technique (SMOTE) algorithm was successfully used to address the model overfitting problem caused by an unbalanced sample composition. This study demonstrated that 1H NMR and GC combined with multivariate statistical analysis were effective for sensory quality classification of Qingxiangxing Baijiu.