convertMsp2Spectra {MetCirc} | R Documentation |
Spectra
Convert msp data frame into object of class Spectra
convertMsp2Spectra(msp)
msp |
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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 Spectra
.
Thomas Naake, thomasnaake@googlemail.com
data("convertMsp2Spectra", package="MetCirc") convertMsp2Spectra(msp=msp2spectra)