makeMollist: Write list.tsv file

Description Usage Arguments Details Value Author(s) Examples

View source: R/createMassBank.R

Description

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

Usage

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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 <michael.stravs@eawag.ch>

Examples

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

## End(Not run)

RMassBank documentation built on Nov. 8, 2020, 6:06 p.m.