Optimization and validation of a method based on headspace-gas chromatography-ion mobility spectrometry for the rapid and visual analysis of flavor compound interactions in Baijiu

The complexity of flavor compound interactions significantly influences the overall flavor characteristics of alcoholic beverages. The vast diversity of these compounds, however, makes the screening for interactions both labor-intensive and time-consuming. To address this challenge, our study aimed to develop a rapid and visual approach using Headspace Gas Chromatography-Ion Mobility Spectrometry (GC-IMS), optimized via a Box-Behnken design and Response Surface Methodology (RSM). This method was validated through the investigation of interactions between lactic acid and 13 key flavor compounds in Baijiu. Furthermore, Gas Chromatography-Mass Spectrometry was utilized to quantify the impact of lactic acid on the volatility of these compounds, corroborating the findings from GC-IMS. Additionally, molecular docking techniques were employed to explore the interaction mechanisms between lactic acid and ethyl lactate, 3-hydroxy-2-butanone, and 2-methoxy-4-methylphenol, at the molecular level, offering insights into their potential binding configurations. Our findings offer a streamlined approach for screening flavor compound interactions, enhancing the understanding of flavor formation and facilitating future research and development in complex food matrices. [Display omitted] •Devised HS-GC-IMS method for rapid Baijiu flavor analysis.•Revealed lactic acid’s impact on Baijiu flavor release.•Validated HS-GC-IMS findings with robust GC-MS data.•Explored molecular interactions via docking techniques.•Advanced understanding of complex flavor dynamics.