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RIQC-Create Regression Model (version 1.0.2)
Select the RI library file of which all GC columns and their RI values will be used to create a model
Method to use for calculating the model
The minimum number of residuals (datapoints) that both columns should have in common when calculating the model
Moves the range of the usable RI space by the given percentage. Set to 0 to use the full range of available data.
Set the upper limit for the pvalue (calculated) by performing an ANOVA analysis on the created model). All models with higher pvalues are discarded.
Set the lower limit for the R-squared, all models with lower values are discarded.
This will create a ZIP file in the history containing PDF plots

Calculates regression models for a permutation of all GC columns contained in the selected RI database file. The method used for creating the model is either based on a 3rd degree polynomial or a standard linear model.

The Minimum number of residuals option will only allow regression if the columns it is based on has at least that number of datapoints on the same compound.

Filtering is possible by setting an upper limit for the p-value and / or a lower limit for the R squared value. The produced logfile will state how many models have been discarded due to this filtering. The output model file also includes the p-value and R squared value for each created model.

Graphical output of the models is available by selecting the plot option which shows the data points used for the model as well as the fit itself and the range of data that will be usable.

Notes

The output file produced by this tool is required as input for the CasLookup tool when selecting to apply regression when finding hits in the RIDB.