chromPeakSpectra {xcms} | R Documentation

## Extract (MS2) spectra associated with chromatographic peaks

### Description

Extract (MS2) spectra from an XCMSnExp object that represent ions within the rt and m/z range of each chromatographic peak (in the same file /sample in which the peak was detected). All MS2 spectra are returned for chromatographic peak `i` for which the precursor m/z is `>= chromPeaks(x)[i, "mzmin"]` and `<= chromPeaks(x)[i, "mzmax"]` and the retention time is `>= chromPeaks(x)[i, "rtmin"]` and `<= chromPeaks(x)[i, "rtmax"]`.

See also the LC-MS/MS data analysis vignette for more details and examples.

### Usage

    chromPeakSpectra(x, msLevel = 2L, expandRt = 0, expandMz = 0,
      ppm = 0, method = c("all", "closest_rt", "closest_mz", "signal"),
      skipFilled = FALSE, return.type = c("Spectra", "list"))

### Arguments

`x` | XCMSnExp object with identified chromatographic peaks.
`msLevel` | `integer(1)` defining whether MS1 or MS2 spectra should be returned. Currently only `msLevel = 2` is supported.
`expandRt` | `numeric(1)` to expand the retention time range of each peak by a constant value on each side.
`expandMz` | `numeric(1)` to expand the m/z range of each peak by a constant value on each side.
`ppm` | `numeric(1)` to expand the m/z range of each peak (on each side) by a value dependent on the peak's m/z.
`method` | `character(1)` specifying which MS2 spectra should be included. Defaults to `"all"` in which all MS2 spectra within the rt and m/z range of a chromatographic peak are returned. `"closest_rt"` returns the one MS2 spectrum with the retention time closest to the chromatographic peak's apex rt. `"closest_mz"` returns the MS2 spectrum with the precursor m/z closest to the chromatographic peak's m/z. `"signal"` returns the MS2 spectrum which total signal is closest to the chromatographic peak's maximal signal (`"maxo"`).
`skipFilled` | `logical(1)` whether no spectra for filled-in peaks should be reported.
`return.type` | `character(1)` defining whether the result should be a Spectra object or a simple `list`. See below for more information.

### Value

Which object is returned depends on the value of `return.type`:

- For `return.type = "Spectra"`: a Spectra object with elements being Spectrum objects. The result objects contains all spectra for all peaks. Metadata column `"peak_id"` provides the ID of the respective peak (i.e. its rowname in `chromPeaks()`).

- If `return.type = "list"`: `list` of `list`s that are either of length 0 or contain Spectrum2 object(s) within the m/z-rt range. The length of the list matches the number of peaks.

### Author(s)

Johannes Rainer

### Examples

    ## Read a file with DDA LC-MS/MS data
    fl <- system.file("TripleTOF-SWATH/PestMix1_DDA.mzML", package = "msdata")
    dda <- readMSData(fl, mode = "onDisk")

    ## Perform MS1 peak detection
    dda <- findChromPeaks(dda, CentWaveParam(peakwidth = c(5, 15)))
    ms2_sps <- chromPeakSpectra(dda)
    ms2_sps

    ## Metadata column `peak_id` contains the ID of the chromatographic peak
    ## of the MS2 spectrum

[Package xcms version 3.9.1 Index]