MetaboList (version 2.0)

PeakGroup: Peak Grouping for multiple DIA files

Description

Annotated metabolites from single DIA files acquired at different collision energies are subjected to peak grouping. The function groups metabolites that are presented along the DIA files.

Usage

PeakGroup(aif1,aif2,aif3)

Arguments

aif1

Result obtained from AIF

aif2

Result obtained from AIF

aif3

Result obtained from AIF

Value

csv

A Peakgroup.csv files for each metabolite

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)
#Reading the file.mzXML for Full-MS scan and MS/MS.
#The files were previously separated with the SEPC.R function.

#fileMS<-"fullMS.mzXML"
#fileMS2CE5<-"fileMS2CE5.mzXML"

# Separation by collision energy
#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,databasepos,CE=5,
#ion_mode = "positive",mzw = 0.005,rtw = 7
#,minintMS2=1,minintMS1=1)
#aif10<-AIF(fileMS,fileMS2CE10,databasepos,CE=10,
#ion_mode = "positive",rtw = 7, mzw = 0.005
#,minintMS2=1,minintMS1=1)
#aif20<-AIF(fileMS,fileMS2CE20,databasepos, CE=20,
#ion_mode = "positive",rtw = 7, mzw = 0.005,
#minintMS2=1,minintMS1=1)

# Peak grouping

#Peakgroup<-PeakGroup(aif5,aif10,aif20)


# }