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

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

Description

Convert msp data frame into object of class [MSpectra()]

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 'MSpectra'

Author(s)

Thomas Naake, [e-mail]

Examples

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

MetCirc documentation built on Nov. 8, 2020, 8:26 p.m.