MetaboList (version 2.0)

ScoresDIA: Statistical analysis for a pair of peak grouped metabolites from LC-MS/MS DIA analysis.

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.

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

# NOT RUN {
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)

# }