\name{findneutral} \alias{findneutral} \alias{findneutral,xcmsFragments-method} \title{Find neutral losses in xcmsFragment objects} \description{ This is a method to find a neutral loss with a ppm window in a xcmsFragment object } \usage{ findneutral(object, find, ppmE=25, print=TRUE) } \arguments{ \item{object}{xcmsFragment object type} \item{find}{The neutral loss to be found} \item{ppmE}{the ppm error window for searching} \item{print}{If we should print a nice little report} } \details{ 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. } \value{ A data frame with the following columns: \item{PrecursorMz}{The precursor m/z of the neutral losses} \item{MSnParentPeakID}{An index ID of the location of the precursor peak in the xcmsFragment object} \item{msLevel}{The level of the found fragment ion} \item{rt}{the Retention time of the found ion} \item{mz}{the actual m/z of the found fragment ion} \item{intensity}{The intensity of the fragment ion} \item{sample}{Which sample the fragment ion came from} \item{GroupPeakMSn}{an ID if the peaks were grouped by an xcmsSet grouping} \item{CollisionEnergy}{The collision energy of the precursor scan} } \references{ H. Paul Benton, D.M. Wong, S.A.Strauger, G. Siuzdak "XC\eqn{MS^2}" Analytical Chemistry 2008 } \seealso{ \code{\link{findMZ}}, } \examples{ \dontrun{ 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) } } \author{H. Paul Benton, \email{hpbenton@scripps.edu}} \keyword{methods}