convertExampleDF: Example data for 'MetCirc': convertExampleDF

In 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.frame's 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.

Format

'data.frame'

Value

'data.frame'

Author(s)

Thomas Naake, [e-mail]

Source

internal

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