element_sorter

This module sorts 84 non-labeled and 14 labeled elements in the periodic table for molecular formula deconvolution and isotopic profile calculation.

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

element_sorter function

<dl> <dt>ElementList</dt>
<dd>A string vector of elements needed for isotopic profile calculation. The default value for this parameter is a vector string of entire elements.</dd> <dt>alphabeticalOrder</dt>
<dd>`TRUE` should be used to sort the elements for elemental deconvolution (default value), `FALSE` should be used to keep the input order.</dd></dl>

Arguments

Element Sorter — element_sorter

<dl>

 <dt>ElementList</dt>
<dd>A string vector of elements needed for isotopic profile calculation. The default value for this parameter is a vector string of entire elements.</dd>

 <dt>alphabeticalOrder</dt>
<dd>`TRUE` should be used to sort the elements for elemental deconvolution (default value), `FALSE` should be used to keep the input order.</dd>

</dl>

element_sorter: Element Sorter

Description

Usage

Value

Arguments

Examples