subStructure.prob: Identifies probable substructure type

In WMBEdmands/CompMS2miner: an automatable metabolite identification, visualization and data-sharing R package for high-resolution LC-MS datasets

Description

Identifies probable substructure type based on the summed relative intensites and therefore proportion of total composite spectrum intensity explained.

Usage

subStructure.prob(object, ...)

Arguments

object

compMS2 object

minSumRelInt

numeric (default = 70) miminum summed relative intensity to consider a probable substructure type identification. If above this minimum summed relative intensity then the most probable substructure type will be added to the compound_class column of the Comments table in the compMS2 object with a note stating it was identified using this function e.g. sulfate (subStructure.prob). This provides a means to automatically annotate the Comments table in a first-pass metabolite identification workflow.

Value

a data.frame of probable substructure annotations for each composite spectrum, ranked by the sum of the relative intensities for that substructure type

WMBEdmands/CompMS2miner documentation built on May 9, 2019, 10:02 p.m.