convertMsp2Spectra {MetCirc}R Documentation

Convert MSP data frame into object of class Spectra

Description

Convert msp data frame into object of class Spectra

Usage

convertMsp2Spectra(msp)

Arguments

msp

data.frame that mimicks the .msp file format, see Details for further information

Details

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.

Value

convertMsp2Spectra returns an object of class Spectra.

Author(s)

Thomas Naake, thomasnaake@googlemail.com

Examples

data("convertMsp2Spectra", package="MetCirc")
convertMsp2Spectra(msp=msp2spectra)

[Package MetCirc version 1.16.0 Index]