Description Usage Arguments Details Value Author(s) References See Also Examples
This is a method to find a neutral loss with a ppm window in a xcmsFragment object
1 | findneutral(object, find, ppmE=25, print=TRUE)
|
object |
xcmsFragment object type |
find |
The neutral loss to be found |
ppmE |
the ppm error window for searching |
print |
If we should print a nice little report |
The method searches for a given neutral loss in an xcmsFragment object type given a certain ppm error window. The neutral losses are generated between neighbouring ions. The resulting data frame shows the whole scan in which the neutral loss was found.
A data frame with the following columns:
PrecursorMz |
The precursor m/z of the neutral losses |
MSnParentPeakID |
An index ID of the location of the precursor peak in the xcmsFragment object |
msLevel |
The level of the found fragment ion |
rt |
the Retention time of the found ion |
mz |
the actual m/z of the found fragment ion |
intensity |
The intensity of the fragment ion |
sample |
Which sample the fragment ion came from |
GroupPeakMSn |
an ID if the peaks were grouped by an xcmsSet grouping |
CollisionEnergy |
The collision energy of the precursor scan |
H. Paul Benton, hpbenton@scripps.edu
H. Paul Benton, D.M. Wong, S.A.Strauger, G. Siuzdak "XCMS^2" Analytical Chemistry 2008
1 2 3 4 5 6 7 8 9 10 11 | ## Not run:
library(msdata)
mzdatapath <- system.file("iontrap", package = "msdata")
mzdatafiles<-list.files(mzdatapath, pattern = "extracted.mzData",
recursive = TRUE, full.names = TRUE)
xs <- xcmsSet(mzdatafiles, method = "MS1")
##takes only one file from the file set
xfrag <- xcmsFragments(xs)
found<-findneutral(xfrag, 58.1455, 50)
## End(Not run)
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