Parameter

Equation

Characteristics

RMSEC

 

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All the n molecules are included in the model construction.

RMSECV (leave-one-out approach)

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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)

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

Table 1: Equations and characteristics of RMSEC, RMSECV and RMSECVi.
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