Virtual Computational Chemistry Laboratory

Input data Output results Examples List List of key words


List of Main Keywords


ANALYSIS Indicates method that will be used to analyze data.
Two methods, i.e. to fit data and to select program parameters, namely DEGREE and NUMBER, according to the LOO results, are currently available.
AVOID Indicates input variables that will not be considered in the analysis.
The variables indicated in this keyword will be deleted from the input data set before any analysis.
CRITERION Indicates criterion that will be used to select the best model.
Two criterions, RR and RSS, are usually used in this approach and are implemented in our program.
DEGREE Indicate maximum degree of terms used in the analysis.
 Increase of this parameter
INCLUDE Indicate input variables that will be considered in the analysis.
The default value is to include all variables.
INPUTS.Indicates the number of input (independent) variables for neural network calculations.
This parameter should be identified for all calculations.
ITERATIONS Number of algorithm iterations for  calculations.
The calculations will be stopped if maximal number of iterations was exceeded.
LOO Perform validation of the approach using the leave-one-out method.
A data entry is removed and its value predicted after neural network calculations. This procedure is repeated for all data entries.
MODELS Indicate if parameters of the models should be saved/loaded.
This keyword is useful to save calculated models for further analysis of new data.
NAMES.Indicate if the first column of data table contains names.
Names should not contain spaces and tabs.
NUMBER Indicates maximal number of terms in the final equation.
 
PRINT This paramter indicates options for output information.
The corresponding checkbox should be checked to activate each option.
REVERSED.Indicates that the reversed order of input and target values is used in the data file.
The standard order is X, independent variables, are followed by Y, targets or dependent variables.
STORED Indicates number of the best models that will be selected by the program.
 
VALIDATION Indicate which data entries (rows) will be used as a validation data set.
This option can be only used with RR criterion.
  Indicate parameters that should be always verified.
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