汾酒香味成分分析及定量结构-色谱保留相关研究

Component analysis and quantitative structure-retention relationship study of aroma compounds in fen liquor

以清香型汾酒为研究对象,采用气相色谱/质谱联用方法,分析了汾酒中的主要香味成分,利用Steric and Electronic Descriptors(SEDs)建立了预测香味成分的定量结构-色谱保留相关模型,发现汾酒中主要香味成分酯、醇、酸、醚、烃、醛、酮的保留时间分别与不同的SEDs参数有良好的相关性,建模相关系数分别为酯R=0.991、醇R=0.995、酸R=0.995、醚和烃R=0.995、醛酮R=0.969,留一法交互检验(Leave-one-out,Loo)相关系数分别为酯RLoo=0.986、醇RLoo=0.986、酸RLoo=0.991、醚和烃RLoo=0.944、醛酮RLoo=0.932。结果表明,所建模型具有良好的稳定性和预测能力,为白酒中香味成分的分离检测提供了有效的理论依据。

Fen liquor was selected as the objective and its aroma components were studied by gas chromatography/mass spectrometry. To predict the retention times of aroma components in Fen liquor, the quantitative structure-retention relationship models were generated by using Steric and Electronic Descriptors （SEDs）.It was found that retention times of the aroma components in Fen liquor had good relationships with different selected SEDs parameters.The correlation coefficients（R）for the built models were. esters R = 0.991, alcohols R =0.995,acids R = 0.995, ethers and hydrocarbons R = 0.995, aldehydes and ketones R = 0.969, and the leave- one- out （ LOO ） cross- validation coefficients （ RLoo ） were： esters RLoo = 0.986, alcohols RLoo = 0.986, acids RLoo =0.991,ethers and hydrocarbons RLoo = 0.944, aldehydes and ketones RLoo = 0.932.Results showed that the models were of good stability and predictability, and they were useful to develop methods for identifying and separating aroma components in Chinese liquor.