Studies on the quantitative relationship between the olfactory thresholds of pyrazine derivatives and their molecular structures

Predictive QSPR modelling for the olfactory threshold of a series of pyrazine derivatives

“…In view of all the QSPR models developed using GFA‐spline and G/PLS techniques, Model 1a is said to have the best prediction ability. The final model has superior prediction capability ( R 2 pred = 0.822) than the QSPR model developed by Luan et al . ( R 2 pred = 0.801) using the same data set.…”

“…The results have been summarized in Table . Further, the cluster analysis technique was employed in the present work for the selection of the test set which comprises 30% of the total dataset, whereas the test set of the model by Luan et al . comprised only 19% of the total dataset which were randomly selected.…”

“…proposed a QSPR model which shows a parabolic equation calculating odour threshold values taking a dataset consisting of pyrazine derivatives using molecular descriptors that are easy to interpret, yielding an acceptable correlation coefficient. Luan et al . established a model, taking into consideration another dataset of pyrazine derivatives, using best multi‐linear regression method.…”

“…Identifying the importance of pyrazine and its derivatives, the set of pyrazine derivatives that was previously used by Luan et al . has been employed in the present work to develop QSPR models for the prediction of odour thresholds.…”

Potential of fluorescence spectroscopy for the characterisation of maple syrup flavours

“…The detailed chemical composition of maple syrup has been much less studied, but it is known that there is a large diversity of compounds, many of which have just recently been discovered . Twenty‐five pyrazines, known for their flavour properties, have recently been identified in a ‘typical’ maple syrup . However, pyrazines are only one of the numerous classes of aromatic compounds in maple syrup .…”