extendedSENIORrule: extended SENIOR rule check

In IDSL.UFA: United Formula Annotation (UFA) for HRMS Data Processing

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.

IDSL.UFA documentation built on May 31, 2023, 6:21 p.m.