omicsTools (version 1.1.7)

detect_duplicates: Detect Duplicate MRM Transitions

Description

This function adds a column `MRM_Duplicate_Flag` to the tibble, indicating if a row is a duplicate based on the criteria: same polarity, less than a 1-minute retention time difference, and the same MRM transition (Q1/Q3).

Usage

detect_duplicates(
  data,
  polarity_col = "polarity",
  retention_time_col = "retention_time",
  mass_info_col = "Mass Info",
  component_name_col = "component_name"
)

Value

The original tibble with an added `MRM_Duplicate_Flag` column.

Arguments

data

A tibble containing the MRM transition data.

polarity_col

Name of the column containing polarity information.

retention_time_col

Name of the column containing retention time information.

mass_info_col

Name of the column containing mass information.

component_name_col

Name of the column containing component name information.

Author

Yaoxiang Li

Examples

if (FALSE) {
sample_data <- tibble::tribble(
  ~polarity, ~`retention_time`, ~`Mass Info`, ~`component_name`,
  "Positive", 1.95, "61.0 / 44.0", "Urea_pos",
  "Positive", 8.34, "206.0 / 189.0", "Lipoamide_pos",
  "Positive", 2.18, "339.1 / 110.0", "AICAR_pos",
  "Positive", 1.76, "175.1 / 70.0", "Arginine_pos",
  "Positive", 1.75, "176.2 / 159.1", "Citrulline_pos",
  "Positive", 8.90, "198.0 / 181.0", "Dopa_pos",
  "Positive", 2.06, "132.1 / 86.0", "Isoleucine_pos",
  "Positive", 1.92, "132.1 / 43.1", "Leucine_pos",
  "Positive", 1.76, "150.1 / 133.0", "Methionine_pos",
  "Positive", 7.79, "166.1 / 103.0", "Phenylalanine_pos"
)
detect_duplicates(sample_data, "polarity", "retention_time", "Mass Info", "component_name")
}