subStructure.prob: Identifies probable substructure type

Description Usage Arguments Value

Description

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

Usage

1

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, 10:04 p.m.