qfeat_homol: Homologue series extraction from QFeatures input

In MetClassNet/MetClassNetR: Create and analize networks built from metabolomics Data

Homologue series extraction from QFeatures input

Description

The function qfeat_homol uses the input from QFeatures and uses dynamic programming algorithms from homol.search from the nontarget package (https://cran.r-project.org/web/packages/nontarget/index.html) for unsupervides detection of homologue series in LC-(HR)MS data.

Usage

qfeat_homol(x, assay_name = "features", plot = FALSE, ...)

Arguments

x	QFeatures file
assay_name	Character, define which assay needs to be extracted from QFeature input e.g. "pos".
...	Insert here parameter from homol.search function from nontargetpackage. (https://cran.r-project.org/web/packages/nontarget/index.html) Define parameters needed at homol.search as elements, use_C, minmx, maxmz, minrt, maxrt, ppm, mztol, rttol, minlenght, mzfilter, spar, R2. For further information see Help page of ?homol.search.

Details

qfeat_structural extracts required information from a QFeatures input and builds list containing results from homol.search function of nontarget package.

@seealso nontarget, homol.search https://cran.r-project.org/web/packages/nontarget/index.html

@return data.frame edgelist of homologues series with columns "cluster_ID", "cluster_ID_to", "HSIDs", "mzincrement", "RTincrement".

Author(s)

Liesa Salzer, [e-mail]

Examples

####### To be added

MetClassNet/MetClassNetR documentation built on June 30, 2023, 2:12 p.m.