identifyMetabolites {MAIT} | R Documentation |
Takes a MAIT object and performs the metabolite search for the significant features
identifyMetabolites(MAIT.object=NULL, peakTolerance=0.005, database=NULL, polarity="positive", printCSVfile=TRUE)
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. |
An output table is stored in the folder (working directory)/Tables/SearchTable.csv if printCSVfile
is set to TRUE. More info at metaboliteTable
Francesc Fernandez, francesc.fernandez.albert@upc.edu
Biotransformations
spectralSigFeatures
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")