annotator.default: Generate peak annotation from peaklist

In sneumann/RMassBank: Workflow to process tandem MS files and build MassBank records

Description

Generates the PK$ANNOTATION entry from the peaklist obtained. This function is overridable by using the "annotator" option in the settings file.

Usage

annotator.default(annotation, formulaTag)

Arguments

annotation	A peak list to be annotated. Contains columns: "cpdID","formula","mzFound" ,"scan","mzCalc","dppm", "dbe","mz","int","formulaCount","parentScan","fM_factor","dppmBest", "formulaMultiplicity","intrel","mzSpec"
type	The ion type to be added to annotated formulas ("+" or "-" usually)

Value

The annotated peak table. Table colnames() will be used for the titles (preferrably don't use spaces in the column titles; however no format is strictly enforced by the MassBank data format.

Author(s)

Michele Stravs, Eawag <[e-mail]>

Examples

## Not run: 
annotation <- annotator.default(annotation)

## End(Not run)

sneumann/RMassBank documentation built on Oct. 20, 2020, 3:19 p.m.