extendedSENIORrule {IDSL.UFA}

extended SENIOR rule check

Description

This function checks whether a molecular formula follows the extended SENIOR rule.

Usage

extendedSENIORrule(mol_vec, valence_vec, ionization_correction = 0)

Arguments

mol_vec

A vector of the deconvoluted molecular formula

valence_vec

A vector of the valences from the molecular formula. Valences may be acquired from the 'IUPAC_Isotopes' data.

ionization_correction

A number to compensate for the ionization losses/gains. For example, ‘-1' for [M+H/K/Na] ionization pathways and '+1’ for [M-H] ionization pathway.

Value

rule2

TURE for when the molecular formula passes the rule and FALSE for when the molecular formula fails to pass the rule.