The profile matrix — profMat,MsExperiment-method • xcms

The profile matrix is an n x m matrix, n (rows) representing equally spaced m/z values (bins) and m (columns) the retention time of the corresponding scans. Each cell contains the maximum intensity measured for the specific scan and m/z values falling within the m/z bin.

The `profMat` method creates a new profile matrix or returns the
profile matrix within the object's `@env` slot, if available.
Settings for the profile matrix generation, such as `step` (the bin
size), `method` or additional settings are extracted from the
respective slots of the `xcmsRaw` object.
Alternatively it is possible to specify all of the settings as
additional parameters.

For [MsExperiment()] or [XcmsExperiment()] objects, the method returns
a `list` of profile matrices, one for each sample in `object`. Using
parameter `fileIndex` it is also possible to create a profile matrix only
for selected samples (files).

Usage

# S4 method for class 'MsExperiment'
profMat(
  object,
  method = "bin",
  step = 0.1,
  baselevel = NULL,
  basespace = NULL,
  mzrange. = NULL,
  fileIndex = seq_along(object),
  chunkSize = 1L,
  msLevel = 1L,
  BPPARAM = bpparam(),
  ...
)

# S4 method for class 'xcmsRaw'
profMat(object, method, step, baselevel, basespace, mzrange.)

Arguments

object: An xcmsRaw, OnDiskMSnExp, XCMSnExp, MsExperiment or XcmsExperiment object.
method: character(1) defining the profile matrix generation method. Allowed are "bin", "binlin", "binlinbase" and "intlin". See details section for more information.
step: numeric(1) representing the m/z bin size.
baselevel: numeric(1) representing the base value to which empty elements (i.e. m/z bins without a measured intensity) should be set. Only considered if method = "binlinbase". See baseValue parameter of imputeLinInterpol() for more details.
basespace: numeric(1) representing the m/z length after which the signal will drop to the base level. Linear interpolation will be used between consecutive data points falling within 2 * basespace to each other. Only considered if method = "binlinbase". If not specified, it defaults to 0.075. Internally this parameter is translated into the distance parameter of the imputeLinInterpol() function by distance = floor(basespace / step). See distance parameter of imputeLinInterpol() for more details.
mzrange.: Optional numeric(2) manually specifying the mz value range to be used for binnind. If not provided, the whole m/z value range is used.
fileIndex: For MsExperiment or XcmsExperiment: integer defining the idex (or indices) of the sample(s) from which the profile matrix should be created.
chunkSize: For MsExperiment or XcmsExperiment: integer(1) defining the number of files from which data should be loaded and processed in one iteration. By default one file at a time is processed chunkSize = 1L which requires less memory. For parallel processing, the chunkSize should be >= than the number of parallel processes that should be used.
msLevel: For MsExperiment or XcmsExperiment: integer(1) defining the MS level from which the profile matrix should be generated.
BPPARAM: For MsExperiment or XcmsExperiment: parallel processing setup. See bpparam() for more details. Defaults to BPPARAM = bpparam().
...: ignored.

Value

profMat returns the profile matrix (rows representing scans, columns equally spaced m/z values). For object being a MsExperiment or XcmsExperiment, the method returns a list of profile matrices, one for each file (sample).

Details

Profile matrix generation methods:

"bin": The default profile matrix generation method that does a simple binning, i.e. aggregating of intensity values falling within an m/z bin.
"binlin": Binning followed by linear interpolation to impute missing values. The value for m/z bins without a measured intensity are inferred by a linear interpolation between neighboring bins with a measured intensity.
"binlinbase": Binning followed by a linear interpolation to impute values for empty elements (m/z bins) within a user-definable proximity to non-empty elements while stetting the element's value to the baselevel otherwise. See impute = "linbase" parameter of imputeLinInterpol() for more details.
"intlin": Set the elements' values to the integral of the linearly interpolated data from plus to minus half the step size.

Author

Johannes Rainer

Examples

file <- system.file('cdf/KO/ko15.CDF', package = "faahKO")
## Load the data without generating the profile matrix (profstep = 0)
xraw <- xcmsRaw(file, profstep = 0)
## Extract the profile matrix
profmat <- profMat(xraw, step = 0.3)
#> Create profile matrix with method 'bin' and step 0.3 ... 
#> OK
dim(profmat)
#> [1] 1335 1278
## If not otherwise specified, the settings from the xraw object are used:
profinfo(xraw)
#> $method
#> [1] "bin"
#> 
#> $step
#> [1] 0
#> 
## To extract a profile matrix with linear interpolation use
profmat <- profMat(xraw, step = 0.3, method = "binlin")
#> Create profile matrix with method 'binlin' and step 0.3 ... 
#> OK
## Alternatively, the profMethod of the xraw objects could be changed
profMethod(xraw) <- "binlin"
profmat_2 <- profMat(xraw, step = 0.3)
#> Create profile matrix with method 'binlin' and step 0.3 ... 
#> OK
all.equal(profmat, profmat_2)
#> [1] TRUE