UFA_enumerated_chemical_space

This function produces the isotopic profile database using the UFA enumerated chemical space (ECS) approach.

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

UFA_enumerated_chemical_space function

<dl> <dt>PARAM_ECS</dt>
<dd>A dataframe of the molecular formula constraints in the UFA spreadsheet</dd></dl>

Arguments

IPDBs from UFA Enumerated Chemical Space (ECS) approach — UFA_enumerated_chemical_space

<dl>

 <dt>PARAM_ECS</dt>
<dd>A dataframe of the molecular formula constraints in the UFA spreadsheet</dd>

</dl>

UFA_enumerated_chemical_space: IPDBs from UFA Enumerated Chemical Space (ECS) approach

Description

Usage

Arguments