Mathematics Faculty Articles
Characterization of a comprehensive flavor database
Document Type
Article
Publication Date
8-26-2011
Publication Title
Journal of Chemometrics
Keywords
flavor fingerprint, principal component analysis, clustering analysis
ISSN
0886-9383
Volume
25
First Page
550
Last Page
560
Abstract
Flavor perception involves, among a number of physiological and psychological processes, the recognition of chemicals by olfactory and taste receptors. The highly complex and multidimensional nature of flavor perception challenges our ability to both predict and design new flavor entities. Toward this endeavor, classifications of flavor descriptors have been proposed. Here, we developed a fingerprint‐based representation of a large data set comprising 4181 molecules taken from the commercially available Leffingwell & Associates Canton, Georgia, USA database marketed as Flavor‐Base Pro©2010. Flavor descriptions of the materials in this database were composite descriptions, collected from numerous sources over the course of more than 40 years. The flavor descriptors were referenced against a detailed and authoritative sensory lexicon (ASTM, American Society for Testing and Materials publication DS 66) comprising 662 flavor attributes. Comparison of clustering analysis, principal component analysis, and descriptor associations provided similar conclusions for various mutually correlated descriptors. Regarding analysis of the flavor similarity of the molecules, the clustering performed provided a means for the quick selection of molecules with either high or low flavor similarity description. Preliminary comparison of the chemical structures to the flavor description demonstrated the feasibility but also the complexity of this task. Additional studies including different structural representations, careful selection of subsets from this data set, as well as the use of a number of classification methods will demonstrate the utility of structure–flavor associations. This work shows that the flavor information contained in databases, such as that used in the present study, can be analyzed following standard chemoinformatics methods.
NSUWorks Citation
Martinez-Mayorga, Karina; Peppard, Terry L.; Yongye, Austin B.; Santos, Radleigh; Giulianotti, Marc; and Medina-Franco, Jose L., "Characterization of a comprehensive flavor database" (2011). Mathematics Faculty Articles. 222.
https://nsuworks.nova.edu/math_facarticles/222
DOI
10.1002/cem.1399
Comments
Copyright © 2011 John Wiley & Sons, Ltd.