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Structure–odour relations for bitter almond odorants
Author(s) -
Zakarya Driss,
Yahiaoui Mohamed,
FkihTetouani Souäd
Publication year - 1993
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.610061106
Subject(s) - chemistry , principal component analysis , odor , linear discriminant analysis , benzene , thiophene , stereochemistry , organic chemistry , artificial intelligence , computer science
Structure–bitter almond odour relations are established for a set of 65 organic compounds (40 having the bitter almond character) belonging to benzene, pyrrole, thiophene, acyclic and cyclic compounds. Compounds are described using components of autocorrelation method, and the odour is described with a binary variable. Data were analysed using principal component analysis followed by a linear discriminant analysis. The obtained model gives satisfactory classification and prediction of the training set and the test set, respectively. In addition, obtained structure–odour relations were translated to structural elements (and rules) necessary for a stimulus to have bitter almond character.