MassSpecAnalysis S3 class constructor, methods and functions
Source:R/class_S3_MassSpecAnalysis.R
MassSpecAnalysis.RdCreates a MassSpecAnalysis S3 class object.
Usage
MassSpecAnalysis(
name = NA_character_,
replicate = NA_character_,
blank = NA_character_,
file = NA_character_,
format = NA_character_,
type = NA_character_,
spectra_number = NA_integer_,
spectra_headers = data.table(),
spectra = data.table(),
chromatograms_number = NA_integer_,
chromatograms_headers = data.table(),
chromatograms = data.table(),
metadata = list()
)Arguments
- name
mzML or mzXML file name without extension.
- replicate
Character with length one, representing the analysis replicate group name.
- blank
Character with length one, representing the associated blank replicate group name.
- file
mzML or mzXML full file path (with extension).
- format
Character with length one. One of mzML or mzXML.
- type
Character with length one defining the type of analysis.
- spectra_number
Integer with the number of spectra in the file.
- spectra_headers
data.table run information for each spectrum.
- spectra
data.table with the raw spectra (only present if loaded).
- chromatograms_number
Integer with the number of chromatograms in the file.
- chromatograms_headers
data.table headers information for each chromatogram.
- chromatograms
data.table with the raw chromatograms (only present if loaded).
- metadata
List with flexible storage for experimental metadata (e.g., concentration, location, etc.).