Essential spectral pixels-based improvement of UMAP classifying hyperspectral imaging data to identify minor compounds in food matrix

• Published in: Talanta (Oxford) 2024-06, Vol.273, p.125845-125845, Article 125845
• Main Authors: Qing, Xiangdong, Lu, Guiying, Zhang, Xiaohua, Chen, Qingling, Zhou, Xiaohong, He, Wei, Xu, Ling, Zhang, Jin
• Format: Article
• Language: English
• Subjects: Cluster Analysis; Essential spectral pixels; Food; Food adulteration; HCA; Hyperspectral Imaging; t-SNE; UMAP
• ISSN: 0039-9140; 1873-3573
• DOI: 10.1016/j.talanta.2024.125845

Classifying big data in hyperspectral imaging (HSI) can be challenging when minor (low-concentrated) compounds are present in actual samples, as for chemical additives and adulterants in food matrix. Herein, we propose a new strategy to classify HSI data for the identification of adulterants in food material for the first time. This strategy is based on the selection of essential spectral pixels of full HSI data followed by the feature space construction using uniform manifold approximation and projection as well as the data clustering utilizing hierarchical clustering analysis on the reduced data (named ESPs-UMAP-HCA). We apply our approach to analyze two real NIR datasets and four new Raman datasets. Compared with non-ESPs UMAP-HCA and t-distributed stochastic neighbor embedding combined with ESPs and HCA (ESPs-t-SNE-HCA), the developed strategy provides well-separated clusters for major and minor compounds in food matrix. Finally, the adulterants as minor compounds are accurately identified, which is confirmed by the fact that the extracted spectra of them perfectly match with their pure spectra. In addition, their locations are found in the contribution map even though they are present in a few pixels. What’s more, the proposed strategy does not need any a priori knowledge of the data structure and the class memberships and therefore reduced the studied difficulty and confirmation bias in the analysis of big HSI datasets. Overall, the proposed ESPs-UMAP-HCA method could be a potential approach for food adulteration detection. [Display omitted] •ESPs-UMAP-HCA was developed for the classification of hyperspectral imaging data.•The proposed method was validated for both NIR and Raman HSI datasets.•Compared with non-ESPs UMAP-HCA and ESPs-t-SNE-HCA, the approach provided well-separated clusters.•The developed method was applied to identify adulterants in food matrix.