Green or purple lettuce varieties produce many secondary metabolites, such as chlorophylls, carotenoids, anthocyanins, flavonoids, and phenolic compounds, which is an emergent search in the field of biomolecule research. The main objective of this study was to use multivariate and machine learning algorithms on Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy (ATR-FTIR)-based spectra to classify, predict, and categorize chemometric attributes. The cluster heatmap showed the highest efficiency in grouping similar lettuce varieties based on pigment profiles. The relationship among pigments was more significant than the absolute contents. Other results allow classification based on ATR-FTIR fingerprints of inflections associated with structural and chemical components present in lettuce, obtaining high accuracy and precision (>97%) by using principal component analysis and discriminant analysis (PCA-LDA)-associated linear LDA and SVM machine learning algorithms. In addition, PLSR models were capable of predicting Chla, Chlb, Chla+b, Car, AnC, Flv, and Phe contents, with R2P and RPDP values considered very good (0.81–0.88) for Car, Anc, and Flv and excellent (0.91–0.93) for Phe. According to the RPDP metric, the models were considered excellent (>2.10) for all variables estimated. Thus, this research shows the potential of machine learning solutions for ATR-FTIR spectroscopy analysis to classify, estimate, and characterize the biomolecules associated with secondary metabolites in lettuce.

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