Path-ComDim multi-block data analysis for the study of cachaça: Integrating sensory analysis with mass spectrometry

This study presents an integrated chemical–sensory characterization of cachaça using electrospray ionization mass spectrometry (ESI-MS) and multiblock chemometric analysis. Sixteen cachaça samples were analyzed in triplicate, including samples aged in wooden barrels from Minas Gerais, Brazil (Oak, Balsam, and Umburana), and flavored samples (spices, herbs, and fruits) from the Morretes region in the state of Paraná, Brazil. Molecular fingerprints were obtained by direct infusion ESI-MS operated in both positive and negative ionization modes, while descriptive sensory analysis evaluated appearance, aroma, and flavor attributes using a trained panel. The three datasets (ESI(+)-MS, ESI(−)-MS, and sensory) were integrated using the Path-ComDim multiblock method to identify common latent structures and correlations between chemical composition and sensory perception. The results indicated that high-mass ions, tentatively associated with lignin-, tannin-, and phenolic-derived compounds, are strongly related to wood-aged samples and to sensory attributes such as woody, vanilla, and alcoholic notes. Among the flavored cachaças, those containing cataia and banana showed greater chemical–sensory similarity to the aged samples. This approach demonstrates the potential of combining ESI-MS and multiblock chemometrics for the chemical characterization, differentiation, and quality assessment of cachaça and other distilled beverages. • Mass spectrometric and sensory data were integrated using the Path-ComDim multiblock chemometric method. • Aroma and taste may be similar between aged and flavored cachaça. • High-mass ions associated with lignin-, tannin-, and phenolic-derived compounds were linked to sensory attributes of aged cachaça.