grabMzxmlData {RaMS}

Get mass-spectrometry data from an mzXML file

Description

This function handles the mzXML side of things, reading in files that are written in the mzXML format. Much of the code is similar to the mzXML format, but the xpath handles are different and the mz/int array is encoded simultaneously rather than as two separate entries. This function has been exposed to the user in case per-file optimization (such as peakpicking or additional filtering) is desired before the full data object is returned.

Usage

grabMzxmlData(
  filename,
  grab_what,
  verbosity = 0,
  incl_polarity = FALSE,
  rtrange = NULL,
  mz = NULL,
  ppm = NULL,
  prefilter = -1
)

Arguments

filename

A single filename to read into R's memory. Both absolute and relative paths are acceptable.

grab_what

What data should be read from the file? Options include "MS1" for data only from the first spectrometer, "MS2" for fragmentation data, "BPC" for rapid access to the base peak chromatogram, and "TIC" for rapid access to the total ion chromatogram. DAD and chromatogram ("DAD" and "chroms") are unavailable for mzXML files. Metadata can be accessed with "metadata", which provides information about the instrument and time the file was run. These options can be combined (i.e. 'grab_data=c("MS1", "MS2", "BPC")') or this argument can be set to "everything" to extract all of the above. Options "EIC" and "EIC_MS2" are useful when working with files whose total size exceeds working memory - it first extracts all relevant MS1 and MS2 data, respectively, then discards data outside of the mass range(s) calculated from the provided mz and ppm. The default, "everything", includes all MS1, MS2, BPC, TIC, and metadata.

verbosity

Three levels of processing output to the R console are available, with increasing verbosity corresponding to higher integers. A verbosity of zero means that no output will be produced, useful when wrapping within larger functions. A verbosity of 1 will produce a progress bar using base R's txtProgressBar function. A verbosity of 2 or higher will produce timing output for each individual file read in.

incl_polarity

Toggle this option to TRUE for mixed-polarity files. An additional column will be added corresponding to the polarity of the scan, with either a 1 or a -1 corresponding to positive and negative mode, respectively.

rtrange

Not supported for mzXML data. Only provided here so as to throw a friendly warning rather than an unexpected error.

mz

A vector of the mass-to-charge ratio for compounds of interest. Only used when combined with 'grab_what = "EIC"' (see above). Multiple masses can be provided.

ppm

A single number corresponding to the mass accuracy (in parts per million) of the instrument on which the data was collected. Only used when combined with 'grab_what = "EIC"' (see above).

prefilter

A single number corresponding to the minimum intensity of interest in the MS1 data. Data points with intensities below this threshold will be silently dropped, which can dramatically reduce the size of the final object. Currently only works with MS1 data, but could be expanded easily to handle more.

Value

A list of 'data.table's, each named after the arguments requested in grab_what. E.g. $MS1 contains MS1 information, $MS2 contains fragmentation info, etc. MS1 data has four columns: retention time (rt), mass-to-charge (mz), intensity (int), and filename. MS2 data has six: retention time (rt), precursor m/z (premz), fragment m/z (fragmz), fragment intensity (int), collision energy (voltage), and filename. MS3 has an additional column to MS2 (prepremz) which has the original MS1 scan's m/z ratio. Data requested that does not exist in the provided files (such as MS2 data requested from MS1-only files) will return an empty (length zero) data.table. The data.tables extracted from each of the individual files are collected into one large table using data.table's 'rbindlist'. $metadata is a little weirder because the metadata doesn't fit neatly into a tidy format but things are hopefully named helpfully.

Examples

sample_file <- system.file("extdata", "LB12HL_AB.mzXML.gz", package = "RaMS")
file_data <- grabMzxmlData(sample_file, grab_what="MS1")
## Not run: 
# Extract MS1 data and a base peak chromatogram
file_data <- grabMzxmlData(sample_file, grab_what=c("MS1", "BPC"))
# Extract EIC for a specific mass
file_data <- grabMzxmlData(sample_file, grab_what="EIC", mz=118.0865, ppm=5)
# Extract EIC for several masses simultaneously
file_data <- grabMzxmlData(sample_file, grab_what="EIC", ppm=5,
                           mz=c(118.0865, 146.118104, 189.123918))

# Extract MS2 data
sample_file <- system.file("extdata", "S30657.mzXML.gz", package = "RaMS")
MS2_data <- grabMzxmlData(sample_file, grab_what="MS2")

## End(Not run)