molecular_formula_library_search {IDSL.UFA}

Molecular Formula Library Search

Description

This function attempts to match candidate molecular formulas against a library of molecular formulas using a set of ionization pathways.

Usage

molecular_formula_library_search(MolecularFormulaAnnotationTable, MFlibrary,
IonPathways, number_processing_threads = 1)

Arguments

MolecularFormulaAnnotationTable

A molecular formula annotation table from the 'molecular_formula_annotator' module.

MFlibrary

A library of molecular formulas generated using the 'molecular_formula_library_generator' module.

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]-")'

number_processing_threads

Number of processing threads for multi-threaded processing