Data Sheet 5_Unraveling the molecular basis of sensory attributes in smoking spices: a nontargeted metabolite analysis using liquid chromatography high resolution mass spectrometry.xlsx

Although natural spices are widely applied for their complex aromas and flavors, the molecular mechanisms that drive these sensory perceptions remain obscure, leaving the selection of compounds for specific taste or aromatic outcomes more art than science. In tobacco industry, this challenge has practical implications for the design and enhancements of tobacco formulations. This study employed liquid chromatography-high resolution mass spectrometry (LC-HRMS) with data-independent acquisition (DIA) to conduct a comprehensive nontargeted metabolite analysis of sensory-enhancing attributes. Fifty-seven natural spices were evaluated and categorized into three groups based on five sensory metrics obtained from smoked blank cigarette evaluations. The result showed astringency and nasal moistening scores exhibited the most significant differences. The analysis revealed 1,853 differential ion features enriched in groups of advantageous sensory perceptions. Among these, 89 metabolites were putatively identified through mass spectral matching, and 28 were confirmed using chemical standards. Sensory evaluations of artificial formulations containing these validated compounds corroborated the accuracy of the nontargeted approach in identifying flavor-enhancing metabolites. Notably, minor components were shown to play a pivotal role in enhancing sensory attributes. This study demonstrates the potential of nontargeted metabolite analysis and chemometrics as useful tools for optimizing spice formulations in the tobacco and flavor industries.