Quantitative structure-activity relationship modeling of alcohol, ester, aldehyde, and ketone flavor thresholds in
1Department of Food Science and Technology, Cornell University, Geneva, New York 14456-0462, USA.
Abstract:
Three quantitative structure-activity relationship approaches-principal components regression, partial least-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 beer and their structures. Strong nonlinear relationships between the logarithm of the flavor threshold and four or five 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.
Related Concept Videos
IR and UV–Vis Spectroscopy of Aldehydes and Ketones
Aldehydes and Ketones with Alcohols: Hemiacetal Formation
Structures of Aldehydes and Ketones
In aldehydes (Figures 1a and 1b), the carbonyl...
NMR Spectroscopy and Mass Spectrometry of Aldehydes and Ketones
Mass Spectrometry: Alcohol Fragmentation
Mass Spectrometry: Aldehyde and Ketone Fragmentation


