parseELU: Parser for ELU files

In rromoli/flagme: Analysis of Metabolomics GC/MS Data

Parser for ELU files

Description

Reads ASCII ELU-format files from AMDIS (Automated Mass Spectral Deconvolution and Identification System)

Usage

parseELU(f, min.pc = 0.01, mz = seq(50, 550), rt.cut = 0.008, rtrange = NULL)

Arguments

f	ELU filename to read.
min.pc	minimum percent of maximum intensity.
mz	vector of mass-to-charge bins of raw data table.
rt.cut	the difference in retention time, below which peaks are merged together.
rtrange	retention time range to parse peaks from, can speed up parsing if only interested in a small region (must be numeric vector of length 2)

Details

parseELU will typically be called by addAMDISPeaks, not called directly.

Peaks that are detected within rt.cut are merged together. This avoids peaks which are essentially overlapping.

Fragments that are less than min.pc of the maximum intensity fragment are discarded.

Value

list with components peaks (table of spectra – rows are mass-to-charge and columns are the different detected peaks) and tab (table of features for each detection), according to what is stored in the ELU file.

Author(s)

Mark Robinson

References

Mark D Robinson (2008). Methods for the analysis of gas chromatography - mass spectrometry data PhD dissertation University of Melbourne.

See Also

addAMDISPeaks

Examples

require(gcspikelite)

# paths and files
gcmsPath<-paste(find.package("gcspikelite"),"data",sep="/")
eluFiles<-dir(gcmsPath,"ELU",full=TRUE)

# parse ELU file
eluList<-parseELU(eluFiles[1])

rromoli/flagme documentation built on Feb. 10, 2023, 12:59 a.m.