Abstract 085
Quantitative Structure-Activity Relationship modeling of alcohol, ester, aldehyde and ketone flavor thresholds in beer from molecular features
J. Agric. Food Chem. 52 (10): 3057-3064, 2004
Y. Tan and K.J. Siebert
Three quantitative structure activity relationship (QSAR) approaches; principal components regression (PCR), partial least squares regression (PLSR), and alternating conditional expectations (ACE); were used to investigate relationships between the flavor thresholds of 38 alcohols, 40 esters, 45 aldehydes and 43 ketones in beer and their structures. Strong non-linear relationships between the logarithm of the flavor threshold and 4-5 structure descriptors were found for each class of compounds (R2 = 0.920, 0.937, 0.920 and 0.928 for alcohols, esters, aldehydes and ketones, respectively). Simple nonlinear relationships between the alcohol, ester and aldehyde thresholds and the numbers of hydrogen atoms in the molecules were also demonstrated.
Back to K.J. Siebert home page | Back to publication list