IDSL.UFA (version 2.0)

ionization_pathway_deconvoluter: Ionization Pathway Deconvoluter

Description

This function deconvolutes ionization pathways into a coefficient and a numerical vector to simplify prediction ionization pathways.

Usage

ionization_pathway_deconvoluter(IonPathways, Elements)

Value

A list of adduct calculation values for each ionization pathway.

Arguments

IonPathways

A vector of ionization pathways. Pathways should be like [Coeff*M+ADD1-DED1+...] where "Coeff" should be an integer between 1-9 and ADD1 and DED1 may be ionization pathways. ex: 'IonPathways <- c("[M]+", "[M+H]+", "[2M-Cl]-", "[3M+CO2-H2O+Na-KO2+HCl-NH4]-")'

Elements

A vector string of the used elements

Examples

Elements <- element_sorter(alphabeticalOrder = TRUE)[["Elements"]]
IonPathways <- c("[M]+", "[M+H]+", "[2M-Cl]-", "[3M+CO2-H2O+Na-KO2+HCl-NH4]-")
Ion_DC <- ionization_pathway_deconvoluter(IonPathways, Elements)