monoisotopicMassCalculator

This function calculates monoisotopic mass of a molecular formula

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

monoisotopicMassCalculator function

<dl> <dt>MoleFormVec</dt>
<dd>A numerical vector molecular formula</dd> <dt>massAbundanceList</dt>
<dd>A list of isotopic mass and abundance of elements obtained from the `element_sorter` function</dd> <dt>LElements</dt>
<dd>length of elements</dd></dl>

Arguments

Monoisotopic Mass Calculator — monoisotopicMassCalculator

<dl>

 <dt>MoleFormVec</dt>
<dd>A numerical vector molecular formula</dd>

 <dt>massAbundanceList</dt>
<dd>A list of isotopic mass and abundance of elements obtained from the `element_sorter` function</dd>

 <dt>LElements</dt>
<dd>length of elements</dd>

</dl>

monoisotopicMassCalculator: Monoisotopic Mass Calculator

Description

Usage

Value

Arguments

Examples