Parameter

Equation

Characteristics

RMSEC

All the n molecules are included in the model construction.

RMSECV (leave-one-out approach)

Each molecule (i) is used as test in turn for the model chosen on the remaining molecules, performing the procedure n-1 times

RMSECVi
(leave-one-out approach)

The same as for RMSECV but excluding the two extreme data (i=1, n), after ordering them by their log k values.