Towards robustness and sensitivity of rapid Baijiu (Chinese liquor) discrimination using Raman spectroscopy and chemometrics: Dimension reduction, machine learning, and auxiliary sample

• Published in: Journal of food composition and analysis 2023-05, Vol.118, p.105217, Article 105217
• Main Authors: Wang, Chenhui, Shi, Zhuangwei, Shen, Haoqi, Fang, Yifei, He, Songgui, Bi, Hai
• Format: Article
• Language: English
• Subjects: Auxiliary data; Ensemble learning; Feature extraction; LDA; Liquor; Raman spectroscopy; Rapid analysis; Spectral preprocessing
• ISSN: 0889-1575; 1096-0481
• DOI: 10.1016/j.jfca.2023.105217

Rapid and non-invasive discrimination of two types of similar baijiu with the same alcohol content was investigated using chemometrics-assisted Raman spectroscopy. Baijiu samples manufactured across six months were subjected to Raman spectrum acquisition to form chronologically independent training and testing data sets for the optimization and evaluation of chemometric approaches. Discrimination capacities of machine learning (ML) algorithms were enhanced by the supervised spectral dimension reduction with linear discrimination analysis (LDA). The LDA-LightGBM model optimized with the binary training set led to an overall testing discrimination accuracy of 79%. Supplementing the Raman spectra of an auxiliary type of baijiu into the binary training data set considerably enhances the feature extraction capacity of LDA. Performances of the LDA-ML models were further elevated by the spectral preprocessing of “constant background subtraction” that shifts each spectrum downwards by its spectral intensity minimum. The chemometric approach that involved auxiliary training data, constant background subtraction, LDA dimension reduction, and ensemble learning classifier contributed to an overall testing discrimination accuracy of 97%. The proposed chemometric-assisted Raman spectroscopic approach facilitated robust and sensitive discrimination of highly similar baijiu products, which highlights the potential applications of the technique in manufacturing quality control and product authentication. •Discrimination of highly similar Baijiu with Raman spectroscopy.•LDA dimension reduction enhanced the accuracy of ML classifiers by 30–100%.•Auxiliary sample facilitated the LDA-ML discrimination of two similar Baijiu.•“Constant background subtraction” elevated the LDA-ML discrimination models.•The optimized approach led to a 97% discrimination accuracy of the tested samples.