Import mgf files as 'MSnExp' instances.

Reads a mgf file and generates an "MSnExp" object.

Usage

readMgfData(filename, pdata = NULL, centroided = TRUE, smoothed = FALSE,
verbose = isMSnbaseVerbose(), cache = 1)

Arguments

filename

character vector with file name to be read.

pdata

an object of class "AnnotatedDataFrame".

smoothed

Logical indicating whether spectra already smoothed or not. Default is 'FALSE'. Used to initialise "MSnProcess" object in processingData slot.

centroided

Logical indicating whether spectra are centroided or not. Default is 'TRUE'. Used to initialise "MSnProcess" object in processingData slot.

cache

Numeric indicating caching level. Default is 1. Under development.

verbose

verbosity flag.

Value

An instance of

Author

Guangchuang Yu and Laurent Gatto

Details

Note that when reading an mgf file, the original order of the spectra is lost. Thus, if the data was originally written to mgf from an MSnExp object using writeMgfData, although the feature names will be identical, the spectra are not as a result of the reordering. See example below.

See also

writeMgfData method to write the content of "Spectrum" or "MSnExp" objects to mgf files. Raw data files can also be read with the readMSData function.

Examples

  data(itraqdata)
  writeMgfData(itraqdata, con="itraqdata.mgf", COM="MSnbase itraqdata")
  itraqdata2 <- readMgfData("itraqdata.mgf")
  ## note that the order of the spectra is altered
  ## and precision of some values (precursorMz for instance)
  match(signif(precursorMz(itraqdata2),4),signif(precursorMz(itraqdata),4))
#>  [1]  1 10 11 12 13 14 15 16 17 18 19  2 20 21 22 23 24 25 26 27 28 29  3 30 31
#> [26] 32 33 34 35 36 37 38 39  4 40 41 42 43 44 45 46 47 48 49  5 50 51 52 53 54
#> [51] 55  6  7  8  9
  ## [1]  1 10 11 12 13 14 15 16 17 18 ...
  ## ... but all the precursors are there
  all.equal(sort(precursorMz(itraqdata2)),
            sort(precursorMz(itraqdata)),
            check.attributes=FALSE,
            tolerance=10e-5)
#> [1] TRUE
  ## is TRUE
  all.equal(as.data.frame(itraqdata2[[1]]),as.data.frame(itraqdata[[1]]))
#> [1] TRUE
  ## is TRUE
  all.equal(as.data.frame(itraqdata2[[3]]),as.data.frame(itraqdata[[11]]))
#> [1] TRUE
  ## is TRUE
  f <- dir(system.file(package="MSnbase",dir="extdata"),
           full.name=TRUE,
           pattern="test.mgf")
  (x <- readMgfData(f))
#> MSn experiment data ("MSnExp")
#> Object size in memory: 0.01 Mb
#> - - - Spectra data - - -
#>  MS level(s): 2 
#>  Number of spectra: 3 
#>  MSn retention times: 17:08 - 18:47 minutes
#> - - - Processing information - - -
#> Data loaded: Tue Oct 15 15:27:15 2024 
#>  MSnbase version: 2.31.2 
#> - - - Meta data  - - -
#> phenoData
#>   rowNames: 1
#>   varLabels: sampleNames fileNumbers
#>   varMetadata: labelDescription
#> Loaded from:
#>   test.mgf 
#> protocolData: none
#> featureData
#>   featureNames: X1 X2 X3
#>   fvarLabels: TITLE PEPMASS ... SCANS (5 total)
#>   fvarMetadata: labelDescription
#> experimentData: use 'experimentData(object)'
  x[[2]]
#> Object of class "Spectrum2"
#>  Precursor: 787.8283 
#>  Retention time: 18:37 
#>  Charge: 2 
#>  MSn level: 2 
#>  Peaks count: 21 
#>  Total ion count: 124558.3 
  precursorMz(x[[2]])
#> [1] 787.8283
  precursorIntensity(x[[2]])
#> [1] 880650.4
  precursorMz(x[[1]])
#> [1] 816.3383
  precursorIntensity(x[[1]]) ## was not in test.mgf
#> [1] 0
  scanIndex(x)
#>   X1   X2   X3 
#> 2162 2406 2432