convertMsp2Spectra: Convert MSP data frame into object of class 'Spectra'

In tnaake/MetCirc: Navigating mass spectral similarity in high-resolution MS/MS metabolomics data metabolomics data

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, [e-mail]

Examples

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

tnaake/MetCirc documentation built on Nov. 3, 2024, 11:16 a.m.