MSeasy (version 5.3.3)

MSeasyToMSP: Convert output files from MS.clust into MSP format for NIST mass spectral library search

Description

MSeasyToMSP export mass spectra from the output files generated by MS.clust into a MSP file compatible with NIST mass spectral library search tool. It is possible to consider only mass spectra from a selected subset of clusters. tcltk package is needed.

Usage

MSeasyToMSP(filename="", outfilename="", cluster="", autosearch=FALSE)

Arguments

filename

text file as returned by MS.clust (Output_peak.txt or Output_cluster.txt. If left empty, a popup window opens to specify the location of the input file)

outfilename

Name for the MSP output file (if left empty default is ForNIST

cluster

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

autosearch

ONLY on WINDOWS plateforms when NIST mssearch is installed! If autosearch = TRUE, then the MSP file created is automatically sent to your NIST MS search tool. See also the function SearchNIST of MSeasy

Value

output_MStoMSP_result_time

See Also

tcltk, SearchNIST

Examples

#Not run
## Not run:  
# pathexample<-system.file("doc/Output_examples",
# package="MSeasy")
# MSeasyToMSP(file.path(pathexample,"Output_peak21.txt"), cluster=5)
# 
# MSeasyToMSP(file.path(pathexample,"Output_cluster21.txt"))
# ## End(Not run)