convertExampleDF: Example data for 'MetCirc': convertExampleDF

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

Description

convertExampleDF is a data.frame which comprises information on a specific metabolite per row stating the average retention time, average m/z, the name of the metabolite, the adduct ion name and the spectrum reference file name. The function allocatePrecursor2mz uses data.frames of the kind of sd01\_outputXCMS and sd02\_deconvoluted to create a data.frame of the kind of convertExampleDF. Allocation of precursor ions to candidate m/z values is based on minimal distance of m/z and deviance of retention time based on an objective function. See ?allocatePrecursor2mz for further information.

Usage

convertExampleDF

Format

data.frame

Value

data.frame

Author(s)

Thomas Naake, [e-mail]

Source

internal

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