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Public API

FastRet’s Public User Interface

adjust_frm()
Adjust an existing FastRet model for use with a new column
fastret_app()
The FastRet GUI
getCDs()
Get Chemical Descriptors for a list of molecules
predict(<frm>)
Predict retention times using a FastRet Model
preprocess_data()
Preprocess data
selective_measuring()
Selective Measuring
start_gui()
Start the FastRet GUI
train_frm()
Train a new FastRet model (FRM) for retention time prediction

Internal

Internal helper functions. Although exported, they should not be used directly. They are only exported to speed up cluster creation during parallel calculations, as this would require explicit function exporting of every required private function. Additionally, exporting these functions allows them to be referenced in the documentation of public API functions.

CDFeatures
Chemical Descriptors
CDNames
Chemical Descriptors Names
analyzeCDNames()
Analyze Chemical Descriptors Names
catf()
catf function
check_lm_suitability()
Checks which chemical descriptors are suitable for linear models
collect()
Collect elements from a list of lists
getCDsFor1Molecule()
Get Chemical Descriptors for a single molecule
get_cache_dir()
Get cache directory
get_predictors()
Extract predictor names from an 'frm' object
init_log_dir()
Initialize log directory
now()
now function
pkg_file()
Get package file
plot_lm_suitability()
Plot the suitability of predictors for linear models
ram_cache
RAM Cache Environment
withLineEnd()
Add line end
withSink()
Execute an expression while redirecting output to a file
withStopMessage()
Execute an expression and print an error message if it fails
withTimeout()
Execute an expression with a timeout

Datasets

Datasets used in FastRet’s examples and vignettes.

RP
Retention Times (RT) Measured on a Reverse Phase (RP) Column
read_retip_hilic_data()
Download and read the HILIC dataset from Retip the package
read_rp_lasso_model_rds()
LASSO Model trained on RP dataset
read_rp_xlsx()
Read retention times (RT) measured on a reverse phase (RP) column
read_rpadj_xlsx()
Hypothetical retention times (RT) measured on a reverse phase (RP) column