combineReactions: Combinatorially apply transformations

In meowcat/RMassScreening: Suspect screening and time series in LC-HRMS data

Description

combineReactions applies reactions specified as mass differences to substances specified as exact masses. combineReactions.formula applies reactions specified as formula differences (e.g. C2H-2O1) to substances specified as chemical formulas.

Usage

combineReactions(substances, reactions, sep = " ", omit.name = "")

combineReactions.formula(substances, reactions, sep = " ", omit.name = "")

Arguments

substances	Data frame with column name and mandatory column mass (combineReactions) or formula (combineReactions.formula).
reactions	Data frame with column name and mandatory column mass (combineReactions) or formula (combineReactions.formula).
sep	Separator between combined reaction names (e.g. oh and deme with separator - get combined to oh-deme)
omit.name	A reaction name which should be omitted in the combined reaction, such as "parent" Expects two data frames with columns mass, name. Combines

Details

For combineReactions.formula, all combinations where one of two formulas is not specified are omitted.

Functions

• combineReactions.formula:

meowcat/RMassScreening documentation built on Jan. 9, 2020, 10:49 p.m.