convertMsp2Spectra {MetCirc} | R Documentation |
Convert msp data frame into object of class [MSpectra()]
convertMsp2Spectra(msp)
msp |
'data.frame' that mimicks the .msp file format, see Details for further information |
msp is a data frame of a .msp file, a typical data file for MS/MS libraries. The data frame has two columns and contains in the first column the entries "NAME:", "PRECURSORMZ:" (or "EXACTMASS:"), "RETENTIONTIME:", Num Peaks:" and information on fragments and peak areas/intensities and will extract the respective information in the second column.
'convertMsp2Spectra' returns an object of class 'MSpectra'
Thomas Naake, thomasnaake@googlemail.com
data("convertMsp2Spectra", package = "MetCirc") convertMsp2Spectra(msp = msp2spectra)