Virtual Computational Chemistry Laboratory

Input data Output results Examples List List of key words




ANALYSIS

Keyword of ChoiceType
 

This keyword indicates method that will be used to analyzedata. Two methods are currently available for user and can be selectedfrom menu.
fit {0}  Performscalculations using all available input variables;

select params{1} Selects parameters of the algorithm (namely, DEGREEand NUMBER of terms in model) that provide minimumcriterion value according to the minimum LOO RMSEvalue. The keywords  DEGREE and NUMBERindicate maximum values that will be considered in the analysis. The programcalculate LOO results using selected parameters and the LOO results usingparameters selected as important for the fitting.

This option requires very long calculation time and should be used onlyif you have registered.

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