MetaboList (version 2.0)

ScoresMS1: Statistical Analysis for a pair of peaks annotated for a particular metabolite.

Description

Isotopic distribution or multiple adducts of a particular compound can be evaluated by the ScoresMS1.R function that searches the output generated by the FullMS.R function for compounds annotated with multiple adducts or isotopes, calculating the isotope peak intensity ratio between monoisotopic or first isotopologue and the next one. Function calculates PPC based on intensity for both peaks at each scan forming EICs.

Usage

ScoresMS1(fullmspos,fullmsposb,ID1,ID2)

Arguments

fullmspos

Results achieved by FullMS.R function for a particular adduct.

fullmsposb

Results achieved by FullMS.R function for a particular adduct

ID1

PeakID of the peak corresponding to fileA.

ID2

PeakID of the peak corresponding to fileB.

Value

Score

Peak-to-peak Pearson correlation coefficient for a pair of EIC peaks.

IntensityRatio

Isotope peak intensity ratio between monoisotopic or first isotopologue and the next one.

AssymetriRatio

Score for the chromatogram peak shape based on assymmetry factor.

name

Metabolite name.

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
# file<-fullMS.mzXML

#Reading the database.csv file:
# database<- read.csv("C:/FullMS1.csv")

#Processing peak-picking and annotation with default parameters
# FullMS_results<-FullMS(file,database, ion_mode = "negative",)


#ScoresMS1<-ScoresMS1(FullMS_results,FullMS_results,ID2=149,ID1=148)


# }