SearchNIST: Identification of putative molecules using the NIST mass...

In MSeasy: Preprocessing of Gas Chromatography-Mass Spectrometry (GC-MS) data

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

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

Author(s)

Yann Guitton

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)

MSeasy documentation built on May 2, 2019, 10:02 a.m.