identificationScoreCalculator

This function calculates the score values to rank candidate molecular formulas for a mass spectrometry-chromatography peak.

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

identificationScoreCalculator function

<dl> <dt>scoreCoefficients</dt>
<dd>A vector of seven numbers equal or greater than 0</dd> <dt>nIisotopologues</dt>
<dd>Number of isotopologues in the theoretical isotopic profiles.</dd> <dt>PCS</dt>
<dd>PCS (per mille)</dd> <dt>RCS</dt>
<dd>RCS (percentage)</dd> <dt>NEME</dt>
<dd>NEME (mDa)</dd> <dt>R13C_PL</dt>
<dd>R13C of the peak from IDSL.IPA peaklists</dd> <dt>R13C_IP</dt>
<dd>R13C from theoretical isotopic profiles</dd></dl>

Arguments

Multiplicative Identification Score for the IDSL.UFA pipeline — identificationScoreCalculator

<dl>

 <dt>scoreCoefficients</dt>
<dd>A vector of seven numbers equal or greater than 0</dd>

 <dt>nIisotopologues</dt>
<dd>Number of isotopologues in the theoretical isotopic profiles.</dd>

 <dt>PCS</dt>
<dd>PCS (per mille)</dd>

 <dt>RCS</dt>
<dd>RCS (percentage)</dd>

 <dt>NEME</dt>
<dd>NEME (mDa)</dd>

 <dt>R13C_PL</dt>
<dd>R13C of the peak from IDSL.IPA peaklists</dd>

 <dt>R13C_IP</dt>
<dd>R13C from theoretical isotopic profiles</dd>

</dl>

identificationScoreCalculator: Multiplicative Identification Score for the IDSL.UFA pipeline

Description

Usage

Arguments