convertMSP2MSP: Convert MSP data frame into object of 'MSP'-class

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

Description

Convert msp data frame into object of MSP-class

Usage

convertMSP2MSP(msp)

Arguments

msp	data.frame, 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:"), "Num Peaks:" and information on fragments and peak areas/intensities. It may additionally contain row entries: convertMSP2MSP will try to find the row entries "RETENTIONTIME:", "ADDUCTIONNAME:" (or "PRECURSORTYPE:"), "CLASS:" and "INFORMATION:" and extract the respective information in the second column.

Value

convertMSP2MSP returns an object of class MSP.

Author(s)

Thomas Naake, [e-mail]

Examples

data("convertMSP2MSP", package = "MetCirc")
convertMSP2MSP(msp = msp2msp)

PlantDefenseMetabolism/MetCirc documentation built on May 8, 2019, 2:52 p.m.