基于DRAUG和奇异值分解探究大曲中挥发性组分贡献的规律

摘要

Abstratc [Objective] To study major flavoring compositions of Daqu and correlations between flavoring compositions to provide references for studies of Daqu and flavoring substances of Daqu liquor.[Method] Twelve blocks of Daqu were randomly selected from a workshop as samples, in which flavoring compositions were determined by headspace solid-phase microextraction ( HS-SPME ) and scan mode of gas chromatography coupled to triple quadrupole mass spectrometry (GC-QQQ).The original data matrix contained peak areas of volatile components tested.After-wards, DRAUG was used to calculate the number of primary components in the initial data .Then SVD algorithm was used to calculate eigenvalues and eigenvectors of the initial data.Meanwhile, the data were translated into a series of principal components by eigenvectors.These blocks of Daqu were classified.Finally the composite score of every block of Daqu was sorted.[Result] 2-pentyl-furan, phenolics, and esters were main flavoring compositions of Daqu ; sample B17 had the best flavor, and sample B33 had the worst flavor;the correlation coefficient between esters was greater than 0.8.[Conclusion] Major flavoring components in Daqu are phenolics and esters, and there is a substantial correlation between esters.%[目的]研究大曲中占主要贡献的风味物质，探究各风味物质间的相关性，为研究大曲及大曲酒中风味物质提供参考。[方法]从车间随机选取12块大曲作为样品，应用顶空－固相微萃取（HS－SPME）结合三重四级杆气质联用（GC－QQQ）全扫描技术分析大曲中挥发性组分，以峰面积作为原始数据矩阵，使用DRAUG算法计算出数据中的主要组分数，然后使用奇异值分解计算出原始数据的特征值、特征向量，经特征向量将原始数据转化为一系列主成分，对这些曲块进行分类，最终以综合得分的形式对各块大曲进行排序。[结果]大曲的主要风味物质主要指向2－戊基呋喃、酚类物质、酯类物质；供试样品中B17号样品风味最好，B33号样品风味最差；酯类物质间的相关系数大于0．8。[结论]大曲的主要风味物质为酚类物质、酯类物质，酯类物质间的相关性强。