RMassBank (version 2.0.0)

exportMassbank: Export internally stored MassBank data to files

Description

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

Usage

exportMassbank(compiled, files, molfile)

Arguments

compiled

Is ONE "compiled" entry, i.e. ONE compound with e.g. 14 spectra, as returned from compileRecord.

files

A n-membered array (usually a return value from lapply(toMassbank)), i.e. contains n plain-text arrays with MassBank records.

molfile

A molfile from createMolfile

Value

No return value.

Details

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.

References

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

See Also

createMolfile, compileRecord, toMassbank, mbWorkflow

Examples

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