MAIT (version 1.6.0)

identifyMetabolites: Metabolite identifier

Description

Takes a MAIT object and performs the metabolite search for the significant features

Usage

identifyMetabolites(MAIT.object=NULL,
		    peakTolerance=0.005, database=NULL, polarity="positive", printCSVfile=TRUE)

Arguments

MAIT.object

A MAIT-class object where significant features have already been found.

peakTolerance

Maximum difference between the peak masses differences and the values shown in the database to be considered as a match. As default the value is 0.005 Da.

database

User-defined input table. If it is set to NULL, the default MAIT database is selected to perform the metabolite identification.

polarity

Character parameter that can be set to "positive" or "negative" depending on the polarity in which the samples were taken.

printCSVfile

Set to TRUE if an output table has to be produced. The table should be found in (working directory)/Tables/SearchTable.csv.

Value

An output table is stored in the folder (working directory)/Tables/SearchTable.csv if printCSVfile is set to TRUE. More info at metaboliteTable

See Also

Biotransformations spectralSigFeatures

Examples

data(MAIT_sample)
MAIT<-spectralSigFeatures(MAIT,p.adj="fdr",parametric=TRUE)
MAIT<-Biotransformations(MAIT.object = MAIT, peakPrecision = 0.005)
MAIT <- identifyMetabolites(MAIT.object = MAIT, peakTolerance = 0.005,polarity="positive")