MSeasy (version 5.3.3)

SearchNIST: Identification of putative molecules using the NIST mass spectral library search tool

Description

SearchNIST performs identification of putative molecules using the NIST mass spectral library search tool. The input file is a MSP file. It can be obtained directly from MSeasy output files by using the conversion function MSeasyToMSP. Tcltk package is needed. Warning: this function only works on Windows plateforms !

Usage

SearchNIST(mspfile=NULL)

Arguments

mspfile

file returned by MSeasyToMSP or any MSP file compatible with NIST. Default is NULL (or if left empty), launched a popup window to specify the location of the MSP file

Value

ResultsFromNIST.txtwith the results of the NIST mass spectral library search tool is created in the folder output_SearchNIST_result_time.

See Also

tcltk, MSeasyToMSP

Examples

#Not run
## Not run:  
# pathexample<-system.file("doc/Output_examples",
# package="MSeasy")
# MSeasyToMSP(file.path(pathexample,"Output_peak21.txt"), cluster=5)
# 
# SearchNIST(mspfile=NULL) # select the MSP file created by the code below
# #or
# SearchNIST(mspfile=file.path(pathexample,"ForNIST.msp")) 
# ## End(Not run)