Fu feces workflow wrapper

Usage

ras.Fu_feces_workflow(
  source = c("Sciex", "Waters"),
  ID = "Sample Name",
  Sample_type = "Sample Type",
  values = "Calculated Concentration (nM)",
  Buffer = "HBSS",
  Dilution_type = "[:digit:]+x",
  Dilution_extract = "[:digit:]+(?=x$)",
  Dilution_factor = 1,
  stab = "Stab",
  czero = "Czero",
  D = (1/((1/4.8) * 0.95)),
  MassBalance_2.5 = 1.75,
  .compound = "Analyte Peak Name",
  .checkValues = TRUE,
  .summarize = FALSE
)

Arguments

source: Data source ("Sciex" or "Waters").
ID: Column name for ID column after splitting.
Sample_type: Name of the type column in raw data.
values: Column name for numeric values.
Buffer: Regex used to select buffer values.
Dilution_type: Regex used to select dilution-factor values.
Dilution_extract: Regex used to extract the dilution factor.
Dilution_factor: Numeric value for dilution factor
stab: Regex used to select stability values.
czero: Regex used to select C-zero values.
D: Numeric value for D.
MassBalance_2.5: Factor for calculating Mass Balance 10.2.5.
.compound: Column name for compounds to prefix Sample_ID, NULL => "Analyte Peak Name"
.checkValues: Removes "<" from the values column to make sure it can be coerced to numeric.
.summarize: Summarize the data into unique rows in grouping column. Drops the original value columns.

Value

Data frame with all variables used and calculated. Also writes the data frame to .csv (EU) and .xlsx files.

Examples

if (interactive()) {
  ras.Fu_feces_workflow(source = "Sciex")
}