exportMassbank: Export internally stored MassBank data to files
In RMassBank: Workflow to process tandem MS files and build MassBank records

Description Usage Arguments Details Value Note Author(s) References See Also Examples

Exports MassBank recfile data arrays and corresponding molfiles to physical files on hard disk, for one compound.

1	exportMassbank(compiled, files, molfile)

`compiled`	Is ONE "compiled" entry, i.e. ONE compound with e.g. 14 spectra, as returned from `compileRecord`.
`molfile`	A molfile from `createMolfile`
`files`	A n-membered array (usually a return value from `lapply(toMassbank)`), i.e. contains n plain-text arrays with MassBank records.

The data from compiled is still used here, because it contains the "visible" accession number. In the plain-text format contained in files, the accession number is not "accessible" anymore since it's in the file.

No return value.

An improvement would be to write the accession numbers into names(compiled) and later into names(files) so compiled wouldn't be needed here anymore. (The compound ID would have to go into names(molfile), since it is also retrieved from compiled.)

Michael Stravs

MassBank record format: http://www.massbank.jp/manuals/MassBankRecord_en.pdf

createMolfile, compileRecord, toMassbank, mbWorkflow

## Not run: 
		compiled <- compileRecord(record, mbdata, refilteredRcSpecs)
		mbfiles <- toMassbank(compiled)
		molfile <- createMolfile(compiled[[1]][["CH$SMILES"]])
		exportMassbank(compiled, mbfiles, molfile)

## End(Not run)