MSeasyToMSP: Convert output files from MS.clust into MSP format for NIST...
In MSeasy: Preprocessing of Gas Chromatography-Mass Spectrometry (GC-MS) data

Description Usage Arguments Value Author(s) See Also Examples

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.

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

`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`

A file compatible with the NIST mass spectral library search tool (*.MSP file) is created in a new folder output_MStoMSP_result_time

Yann Guitton

tcltk, SearchNIST

#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)