convertExampleDF {MetCirc}R Documentation

Example data for MetCirc: convertExampleDF

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, thomasnaake@googlemail.com

Source

internal


[Package MetCirc version 1.18.0 Index]