preprocess_data: Preprocess data

In FastRet: Retention Time Prediction in Liquid Chromatography

Preprocess data

Description

Preprocess data so they can be used as input for train_frm().

Usage

preprocess_data(
  data = read_rp_xlsx(),
  degree_polynomial = 1,
  interaction_terms = FALSE,
  verbose = 1,
  nw = 1
)

Arguments

data	dataframe with columns RT, NAME, SMILES
degree_polynomial	defines how many polynomials get added (if 3 quadratic and cubic terms get added)
interaction_terms	if TRUE all interaction terms get added to data set
verbose	0 == no output, 1 == show progress, 2 == show progress and warnings
nw	number of workers to use for parallel processing

Value

A dataframe with the preprocessed data

Examples

data <- head(RP, 3)
pre <- preprocess_data(data, verbose = 0)

FastRet documentation built on June 25, 2024, 5:07 p.m.