Quantitative Structure-Activity Relationship Modeling of Alcohol, Ester, Aldehyde, and Ketone Flavor Thresholds in Beer from Molecular Features
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- 作者：Yongxi Tan and Karl J. Siebert
- 刊名：Journal of Agricultural and Food Chemistry
- 出版年：2004
- 出版时间：May 19, 2004
- 年：2004
- 卷：52
- 期：10
- 页码：3057 - 3064
- 全文大小：124K
- 年卷期：v.52,no.10(May 19, 2004)
- ISSN：1520-5118
文摘
Three quantitative structure-activity relationship approaches-principal components regression, partialleast-squares regression, and alternating conditional expectations-were used to investigate relationships between the flavor thresholds of 38 alcohols, 40 esters, 45 aldehydes, and 43 ketones in beerand their structures. Strong nonlinear relationships between the logarithm of the flavor threshold andfour or five structure descriptors were found for each class of compounds (R 2 = 0.920, 0.937, 0.920,and 0.928 for alcohols, esters, aldehydes, and ketones, respectively). Simple nonlinear relationshipsbetween the alcohol, ester, and aldehyde thresholds and the numbers of hydrogen atoms in themolecules were also demonstrated.Keywords: Quantitative structure-activity relationships; partial least-squares regression; alternatingconditional expectations; flavor threshold