Case studies with separate learning and test sets

5 Case studies with separate learning and test sets 

A fundamental physical property of a compound is its physical density (PD). This quantity is defined as the ratio of mass and volume at 20 °C and normal pressure. In the fol- 

Our structure search result included many compounds in which the C=C double bond is part of an aromatic system. Although strictly speaMng these are not acrylates, we kept them in our QSPR study. Five compounds had to be excluded for densities measured at temperatures other than 20 °C or for other dubious data, one organotin compound likewise was removed due to its unusual composition. Finally there were 160 compounds in the real library. 

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