Flavour and Fragrance Models: Kovats Indices
Odour type is an important property for the Flavour industry. It has been observed that compounds with a similar volatility may have similar odour profiles. Kovats Indices (Gas Chromatography peaks) are routinely used within the industry to identify compound volatility.
Data
We provide 2 models to predict the retention indices for OV101 and C20M columns. Models were generated from literature data for Human odorants, which included experimental and estimated data generated from Professor Terry Acree and Heinrich Arn (College of Agriculture and Life Sciences at Cornell University, NY, USA.)
Data sets comprise 738 odorants for OV101 and 540 odorants for C20M gathered from articles published since 1984. The models were built using StarDrop’s Auto-Modeller module with the default settings (split 70:15:15% using clustering) using the StarDrop fingerprint as descriptors. Further details regarding the dataset are available at; www.flavornet.org/index and data at: www.flavornet.org/flavornet
Results
The best performing models for these two chromatographic methods are both Gaussian Process models.
C20M model
OV101 Model
Using the Kovats Indices Models
The models can be downloaded for use within StarDrop from the following links:
To use these within StarDrop, download and save these files in a convenient place. Load them into StarDrop using the button on the Models tab. Alternatively, the directory in which the model files have been saved can be added to the paths from which models are automatically loaded when StarDrop starts by selecting the File->Preference menu option and adding the directory under Models in the File Locations tab.