jaccard_index

Dataframe with the peaks of a cluster. First column corresponds to the peaks in ppm and the second one to the intensity of those peaks.

peaksCluster

Dataframe with the peaks of a reference spectrum. First column corresponds to the peaks in ppm and the second one to the intensity of those peaks.

peaksReference

ppm tolerance to consider the pairing of two peaks from the cluster and reference a match.

PPMTOL

Calculates the jaccard index, i.e., the similarity between cluster and reference metabolite, in an NMR metabolite identification.

Provides a set of methods for metabolomics
data analysis, including data loading in different formats,
pre-processing, metabolite identification, univariate and multivariate
data analysis, machine learning, feature selection and pathway analysis. Case studies
can be found on the website: <http://darwin.di.uminho.pt/metabolomicspackage/index.html>.
'rcytoscapejs' is not present in a mainstream repository, but it can be obtained by
typing 'devtools::install_github('cytoscape/r-cytoscape.js')' on the R command line.

jaccard_index: Jaccard Index

Description

Usage

Arguments