xcmsRaw: Constructor for xcmsRaw objects which reads NetCDF/mzXML...

Description Usage Arguments Details Value Author(s) References See Also Examples

Description

This function handles the task of reading a NetCDF/mzXML file containing LC/MS or GC/MS data into a new xcmsRaw object. It also transforms the data into profile (maxrix) mode for efficient plotting and data exploration.

Usage

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xcmsRaw(filename, profstep = 1, profmethod = "bin", profparam =
list(), includeMSn=FALSE, mslevel=NULL, scanrange=NULL)

deepCopy(object)

Arguments

filename

path name of the NetCDF or mzXML file to read

profstep

step size (in m/z) to use for profile generation

profmethod

method to use for profile generation

profparam

extra parameters to use for profile generation

includeMSn

only for XML file formats: also read MS$^n$ (Tandem-MS of Ion-/Orbi- Trap spectra)

mslevel

move data from mslevel into normal MS1 slots, e.g. for peak picking and visualisation

scanrange

scan range to read

object

An xcmsRaw object

Details

The scanrange to import can be restricted, otherwise all MS1 data is read. If profstep is set to 0, no profile matrix is generated. Unless includeMSn=TRUE only first level MS data is read, not MS/MS, etc.

deepCopy(xraw) will create a copy of the xcmsRaw object with its own copy of mz and intensity data in xraw@env.

Value

A xcmsRaw object.

Author(s)

Colin A. Smith, csmith@scripps.edu

References

NetCDF file format: http://my.unidata.ucar.edu/content/software/netcdf/ http://www.astm.org/Standards/E2077.htm http://www.astm.org/Standards/E2078.htm

mzXML file format: http://sashimi.sourceforge.net/software_glossolalia.html

PSI-MS working group who developed mzData and mzML file formats: http://www.psidev.info/index.php?q=node/80

Parser used for XML file formats: http://tools.proteomecenter.org/wiki/index.php?title=Software:RAMP

See Also

xcmsRaw-class, profStep, profMethod xcmsFragments

Examples

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	## Not run: 
	library(xcms)
	library(faahKO)
	cdfpath <- system.file("cdf", package = "faahKO")
	cdffiles <- list.files(cdfpath, recursive = TRUE, full.names = TRUE)
	xr<-xcmsRaw(cdffiles[1])
	xr
	##This gives some information about the file
	names(attributes(xr))
	## Lets have a look at the structure of the object

	str(xr)
	##same but with a preview of each slot in the object
	##SO... lets have a look at how this works
	head(xr@scanindex)
	#[1]    0  429  860 1291 1718 2140
	xr@env$mz[425:430]
	#[1] 596.3 597.0 597.3 598.1 599.3 200.1
	##We can see that the 429 index is the last mz of scan 1 therefore...

	mz.scan1<-xr@env$mz[(1+xr@scanindex[1]):xr@scanindex[2]]
	intensity.scan1<-xr@env$intensity[(1+xr@scanindex[1]):xr@scanindex[2]]
	plot(mz.scan1, intensity.scan1, type="h", main=paste("Scan 1 of file", basename(cdffiles[1]), sep=""))
	##the easier way :p
	scan1<-getScan(xr, 1)
	head(scan1)
	plotScan(xr, 1)
	
## End(Not run)

benjiec/xcms documentation built on May 12, 2019, 11:57 a.m.