Filter_AIF: Automatic Metabolite Annotation from LC-MS DIA experiments.

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

Description

Analysis and annotation of LC-MS/MS DIA data with the use of in-house mass spectral libraries.

Usage

Filter_AIF(aif5,a=1,database,rttol=0.2)

Arguments

aif5	DIA file processed
a	Rule to restrict number of product ions.
database	database employed for targeted annotation.
rttol	numeric. Retention time tolerance for aligning fragments and precursors.Default value=0.2min

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")

#Filter_AIF(aif5,full=TRUE,a=0,database)

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