MSeasy (version 5.3.3)

MSeasyToARISTO: Convert output files from the function MS.clust into compatible format for ARISTO websearch http://www.ionspectra.org/aristo/batchmode/

Description

MSeasyToARISTO convert the output files output_peak or output_cluster generated by MS.clust to the ARISTO webtool. ARISTO is a webtool that provides ontology of submitted compounds http://www.ionspectra.org/aristo/batchmode/. It is possible to consider only a subset of selected clusters.

Usage

MSeasyToARISTO(filename="", outfilename="", cluster="")

Arguments

filename

input text file as returned by MS.clust (Output_peak.txt or Output_cluster.txt. If left empty a popup window opens to browse your computer)

outfilename

Name of the converted file for ARISTO (if left empty default is ForARISTO

cluster

If cluster = numeric(), to select one or a subset of clusters for submission to ARISTO.

Value

output_MStoARISTO_result_time

See Also

tcltk, http://www.ionspectra.org/aristo/batchmode/

Examples

#Not run
## Not run:  
# pathexample<-system.file("doc/Output_examples",
# package="MSeasy")
# 
# MSeasyToARISTO(file.path(pathexample,"Output_peak21.txt"), cluster=1)
# MSeasyToARISTO(file.path(pathexample,"Output_cluster21.txt"), cluster=1)
# ## End(Not run)