regroupR: Regroup faulty grouped peaks

In speaq: Tools for Nuclear Magnetic Resonance (NMR) Spectra Alignment, Peak Based Processing, Quantitative Analysis and Visualizations

Regroup faulty grouped peaks

Description

If there are peaks wrongly grouped by the peakGrouper function, they will be regrouped by using the ppm values together with the peak signal to noise ratio.

Usage

regroupR(
  grouped.peaks,
  list.to.regroup,
  min.samp.grp = 1,
  max.dupli.prop = 0.1,
  maxClust = 10
)

Arguments

grouped.peaks	The grouped peaks data.
list.to.regroup	The peak indices of groups to regroup (the groups, indicated by their peakIndex, in 1 list item will be merged and regrouped).
min.samp.grp	The minimal amount of samples needed to form a group.
max.dupli.prop	The maximal duplication proportion allowed for a group to be considered a single group.
maxClust	The maximum number of clusters (depth of the tree).

Value

Returns a data frame with regrouped peaks.

Author(s)

Charlie Beirnaert, [e-mail]

speaq documentation built on May 23, 2022, 5:06 p.m.