Function reference • FastRet

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