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Hi, I would use xcmsFragments() to collect all the MSMS spectra from my samples:
files <- list.files(pattern="mzXML", full.names=FALSE, recursive=TRUE) xs <- xcmsSet(files, method="MS1") xfrg <- xcmsFragments(xs) > xfrg An "xcmsFragments" object with 408600 peaks in 77569 Spectra From Level 1 to 2 Number of Samples: 4 . Sample 1 : 16441 Peaks in Level 1 83365 Peaks in Level 2 Sample 2 : 17192 Peaks in Level 1 86170 Peaks in Level 2 Sample 3 : 17147 Peaks in Level 1 89497 Peaks in Level 2 Sample 4 : 16548 Peaks in Level 1 82240 Peaks in Level 2 Memory usage: 28.1 MB
but it seems I haven't MSMS spectra:
> str(xfrg) Formal class 'xcmsFragments' [package "xcms"] with 3 slots ..@ peaks : num [1:408600, 1:9] 1 2 3 4 5 6 7 8 9 10 ... .. ..- attr(*, "dimnames")=List of 2 .. .. ..$ : NULL .. .. ..$ : chr [1:9] "peakID" "MSnParentPeakID" "msLevel" "rt" ... ..@ MS2spec : NULL ..@ specinfo: NULL
How can I get them? How can I extract the MSMS spectra according to the precustor ID (xfrg@peaks[,"peakID"]
)?