UFSA_ionization_pathway_deconvoluter: Ionization Pathway Deconvoluter

In IDSL.FSA: Fragmentation Spectra Analysis (FSA)

Ionization Pathway Deconvoluter

Description

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

Usage

UFSA_ionization_pathway_deconvoluter(IonPathways, Elements, LElements = length(Elements))

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
LElements	Counts of elements

Value

A list of adduct calculation values for each ionization pathway.

Examples

Elements <- UFSA_element_sorter()
IonPathways <- c("[M]+", "[M+H]+", "[2M-Cl]-", "[3M+CO2-H2O+Na-KO2+HCl-NH4]-")
Ion_DC <- UFSA_ionization_pathway_deconvoluter(IonPathways, Elements)

IDSL.FSA documentation built on July 9, 2023, 6:45 p.m.