detect_single_polarity_combinations: Detect possible adducts and neutral losses.

In eMetaboHUB/MS-CleanR: Cleans MS Data for Easier Analyses

Detect possible adducts and neutral losses.

Description

Detect possible adducts and neutral losses.

Usage

detect_single_polarity_combinations(
  peaks_data,
  threshold_rt,
  threshold_mz,
  mass_neutral_loss,
  mass_isotopes
)

Arguments

peaks_data	A data.frame containing peaks to treat, coming from MSDial.
threshold_rt	A numerical value indicating the retention time tolerance.
threshold_mz	A numerical value indicating the mass tolerance in Dalton for the detection of adducts and neutral losses.
mass_neutral_loss	An 2-column data.frame containing information about neutral losses (one column for the name and one column for the mass difference with the base compound).
mass_isotopes	An 2-column data.frame containing information about isotopes (one column for the name and one column for the mass difference with the base compound).

Value

A data.frame of possible links due to neutral losses and isotopes.

eMetaboHUB/MS-CleanR documentation built on Jan. 3, 2024, 8:55 p.m.