Description Usage Arguments Details Value Author(s) Examples
View source: R/createMassBank.R
Makes a list.tsv file in the "moldata" folder.
1 | makeMollist(compiled)
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compiled |
A list of compiled spectra (in tree-format, as returned by |
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).
No return value.
Michael A. Stravs, Eawag <michael.stravs@eawag.ch>
1 2 3 4 5 6 7 | ## Not run:
compiled <- compileRecord(record, mbdata, refilteredRcSpecs)
# a list.tsv for only one record:
clist <- list(compiled)
makeMollist(clist)
## End(Not run)
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