ScoresDIA: Statistical analysis for a pair of peak grouped metabolites...

In MetaboList: Annotation of Metabolites from Liquid Chromatography-Mass Spectrometry Data

Description

Peak-to-peak Pearson correlation coefficient, peak-to-peak shape ratio and product/precursor ion intensity ratios are calculated for a product and precursor metabolites from LC-MS/MS DIA experiment.

Usage

ScoresDIA(input,file,ID1,ID2,CE)

Arguments

input	Peak grouped for a particular metabolite obtained with the PeakGroup.
file	LC-MS/MS DIA file processed by the AIF.
ID1	PeakID of the precursor ion metabolite.
ID2	PeakID of the product ion metabolite.
CE	numeric. Collision energy for the file processed.

Value

Score	Peak-to-peak Pearson correlation coefficient for a pair of EIC peaks.
IntensityRatio	Peak intensity ratio between product and precursor ion metabolite.
AssymetriRatio	Score for the chromatogram peak shape based on assymmetry factor.

Author(s)

Manuel D Peris Diaz

References

1. R-MetaboList: a flexible tool for metabolite extraction from high-resolution data-independent acquisition mass spectrometry analysis. Metabolites. Soon

2. A Survey of Orbitrap All Ion Fragmentation Analysis Assessed by an R MetaboList Package to Study Small-Molecule Metabolites. Chromatographia. 2018, 81, 981-994.

Examples

library(MetaboList)

#CE.isolation("AIFpos1000-AIF.mzXML","fileposB")

#Reading the database.csv file:
# database<- read.csv("C:/database.csv")

#Processing peak-picking and annotation with default parameters

#aif5<-AIF(fileMS,fileMS2CE5,database,CE=5, ion_mode = "positive")
#aif10<-AIF(fileMS,fileMS2CE10,database,CE=10, ion_mode = "positive")

#Peakgroup<-PeakGroup(aif5,aif10)

#Scores5<-ScoresDIA(Peakgroup$Glutamine,aif5,ID1=90, ID2 = 95,CE=5)

MetaboList documentation built on Aug. 22, 2019, 5:03 p.m.