createPuerSpectraTemplate: Creating a folder called 'PureSpectraTemplate' in the...

In batman: Bayesian AuTomated Metabolite Analyser for NMR spectra

Description

This function will read in pure metabolites spectra in Bruker format and save them in .txt format in folder "PureSpectraTemplate". The .txt file name is the same as the input to "metaNames". The "PureSpectraTemplate" folder will be used if a raster multiplet is used ("couple_code" value in multi_data.csv and/or multi_data_user.csv is set to "-2").

Usage

 createPureSpectraTemplate(dirPureSpec, metaNames, dirIP)

Arguments

dirPureSpec	A vector containing the directories of Bruker pure metabolite spectra files.
metaNames	The vector of metabolites names in the same order as the spectra directories in dirPureSpec.
dirIP	The input directory of BATMAN. This is the path ending with '/runBATMAN/BatmanInput' if runBATMAN directory is created.

Examples

library(batman)
## createfolder "runBATMAN" in current working directory
batmanDir = newDir(runBATMANDir = getwd(), overwriteFile = TRUE) 
## create pure spectra text file, replace "/user/bruker/spectra/file?" 
## with the directories of Bruker spectra files.
## createPureSpectraTemplate(dirPureSpec = c(/user/bruker/spectra/file1,
## /user/bruker/spectra/file2), metaNames = c("testPure1"), dirIP = batmanDir[2])

batman documentation built on May 2, 2019, 6:13 p.m.