makeMollist: Write list.tsv file

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

Description

Makes a list.tsv file in the "moldata" folder.

Usage

makeMollist(compiled)

Arguments

compiled

A list of compiled spectra (in tree-format, as returned by compileRecord).

Details

Generates the list.tsv file which is needed by MassBank to connect records with their respective molfiles. The first compound name is linked to a mol-file with the compound ID (e.g. 2334.mol for ID 2334).

Value

No return value.

Author(s)

Michael A. Stravs, Eawag <[e-mail]>

Examples

## Not run: 
		compiled <- compileRecord(record, mbdata, refilteredRcSpecs)
		# a list.tsv for only one record:
		clist <- list(compiled)
		makeMollist(clist)

## End(Not run)

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