extendedSENIORrule

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

A pipeline to annotate chromatography peaks from the 'IDSL.IPA' workflow <doi:10.1021/acs.jproteome.2c00120> with molecular formulas of a prioritized chemical space using an isotopic profile matching approach. The 'IDSL.UFA' workflow only requires mass spectrometry level 1 (MS1) data for formula annotation. The 'IDSL.UFA' methods was described in <doi:10.1021/acs.analchem.2c00563> .

Dinesh Barupal

IDSL.UFA

United Formula Annotation (UFA) for HRMS Data Processing

Sadjad Fakouri-Baygi

extendedSENIORrule function

<dl> <dt>mol_vec</dt>
<dd>A vector of the deconvoluted molecular formula</dd> <dt>valence_vec</dt>
<dd>A vector of the valences from the molecular formula. Valences may be acquired from the 'IUPAC_Isotopes' data.</dd> <dt>ionization_correction</dt>
<dd>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.</dd></dl>

Arguments

extended SENIOR rule check — extendedSENIORrule

<dl>

 <dt>mol_vec</dt>
<dd>A vector of the deconvoluted molecular formula</dd>

 <dt>valence_vec</dt>
<dd>A vector of the valences from the molecular formula. Valences may be acquired from the 'IUPAC_Isotopes' data.</dd>

 <dt>ionization_correction</dt>
<dd>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.</dd>

</dl>

extendedSENIORrule: extended SENIOR rule check

Description

Usage

Value

Arguments