The function adjust_frm()
is used to modify existing FastRet models based
on changes in chromatographic conditions. It requires a set of molecules with
measured retention times on both the original and new column. This function
selects a sensible subset of molecules from the original dataset for
re-measurement. The selection process includes:
Generating chemical descriptors from the SMILES strings of the molecules. These are the features used by
train_frm()
andadjust_frm()
.Standardizing chemical descriptors to have zero mean and unit variance.
Training a Ridge Regression model with the standardized chemical descriptors as features and the retention times as the target variable.
Scaling the chemical descriptors by coefficients of the Ridge Regression model.
Clustering the entire dataset, which includes the scaled chemical descriptors and the retention times.
Returning the clustering results, which include the cluster assignments, the medoid indicators, and the raw data.
Value
A list containing the following elements:
clustering
: A data frame with columns RT, SMILES, NAME, CLUSTER and IS_MEDOID.clobj
: The clustering object. The object returned by the clustering function. Depends on themethod
parameter.coefs
: The coefficients from the Ridge Regression model.model
: The Ridge Regression model.df
: The preprocessed data.dfz
: The standardized features.dfzb
: The features scaled by the coefficients (betas) of the Ridge Regression model.