create.reactionM: create.reactionM

In rsilvabioinfo/ProbMetab: Probabilistic annotation of LC-MS based metabolomics

Description

This function matches a mass vector against a user provided database, inside an user provided mass tolerance window.

Usage

  create.reactionM(DB, molIon, ppm.tol)

Arguments

DB	dataframe containing the mandatory fields id, formula and reactions.
molIon	list of annotations provided by get.annot function.
ppm.tol	parts per million mass tolerance allowed in the mass search.

Value

A matrix of reactions that each compound candidate, inside the mass window, can participate in the metabolism.

rsilvabioinfo/ProbMetab documentation built on May 28, 2019, 3:32 a.m.