Retention Time Prediction in Liquid Chromatography
Read retention times (RT) measured on a reverse phase (RP) column
Hypothetical retention times (RT) measured on a reverse phase (RP) col...
catf function
Chemical Descriptors
Chemical Descriptors Names
Collect elements from a list of lists
The FastRet GUI
Get cache directory
Extract predictor names from an 'frm' object
Get Chemical Descriptors for a list of molecules
Download and read the HILIC dataset from Retip the package
LASSO Model trained on RP dataset
Adjust an existing FastRet model for use with a new column
Analyze Chemical Descriptors Names
Get Chemical Descriptors for a single molecule
Initialize log directory
now function
Get package file
Predict retention times using a FastRet Model
Preprocess data
RAM Cache Environment
Selective Measuring
Start the FastRet GUI
Train a new FastRet model (FRM) for retention time prediction
Add line end
Execute an expression while redirecting output to a file
Try expression with predefined error message
Execute an expression with a timeout
A framework for predicting retention times in liquid chromatography. Users can train custom models for specific chromatography columns, predict retention times using existing models, or adjust existing models to account for altered experimental conditions. The provided functionalities can be accessed either via the R console or via a graphical user interface. Related work: Bonini et al. (2020) <doi:10.1021/acs.analchem.9b05765>.
Useful links