detect_posneg_combinations: Detect possible adducts, neutral losses and positive and...

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

Detect possible adducts, neutral losses and positive and negative peaks to combine.

Description

Detect possible adducts, neutral losses and positive and negative peaks to combine.

Usage

detect_posneg_combinations(
  peaks_data_pos,
  peaks_data_neg,
  threshold_rt,
  threshold_mz,
  adducts_massdiff
)

Arguments

peaks_data_pos	A data.frame containing positive peaks to treat, coming from MSDial.
peaks_data_neg	A data.frame containing negative 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.
adducts_massdiff	A data.frame containing combinations information (adduct1 adduct2 m).

Value

A data.frame of possible links between positive and negative peaks.

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