![]() If the input file is in Agilent format, it is possible to add quantification information by reporting percent of the total corrected area and corrected area. Each row of the output data matrix represent one peak in one analysis and give the sample name in first column, the peak retention time (or retention index) in second column and the mass spectrum of the peak in the following columns. For all input files, peak retention times (or retention indices) are retrieved from the chromatograms (from rteres.txt file) and associated to their respective mass spectrum (from CDF file). Description This function constructs an initial data matrix by collecting and assembling the information from chromatograms and mass spectra from several GC-MS analyses. Warning: the use of xcms package is necessary. MS.DataCreationCDF: Same as MS.DataCreation but with the capability to read AIA/ANDI NetCDF, mzXML, mzData and mzML files.Ĭreate an initial data matrix from GC-MS analyses by collecting and assembling the information from chromatograms and mass spectra from AIA/ANDI NetCDF, mzXML, mzData and mzML files.
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