toMassbank: Write MassBank record into character array
In sneumann/RMassBank: Workflow to process tandem MS files and build MassBank records

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

Writes a MassBank record in list format to a text array.

1	toMassbank(mbdata)

mbdata

A MassBank record in list format.

The function is a general conversion tool for the MassBank format; i.e. the field names are not fixed. mbdata must be a named list, and the entries can be as follows:

A single text line:

'CH\$EXACT_MASS' = '329.1023'

is written as

CH\$EXACT_MASS: 329.1023
A character array:

'CH\$NAME' = c('2-Aminobenzimidazole', '1H-Benzimidazol-2-amine')

is written as

CH\$NAME: 2-Aminobenzimidazole

CH\$NAME: 1H-Benzimidazol-2-amine
A named list of strings:

'CH\$LINK' = list('CHEBI' = "27822", "KEGG" = "C10901")

is written as

CH\$LINK: CHEBI 27822

CH\$LINK: KEGG C10901
A data frame (e.g. the peak table) is written as specified in the MassBank record format (Section 2.6.3): the column names are used as headers for the first line, all data rows are printed space-separated.

The result is a text array, which is ready to be written to the disk as a file.

The function iterates over the list item names. This means that duplicate entries in mbdata are (partially) discarded! The correct way to add them is by making a character array (as specified above): Instead of 'CH\$NAME' = 'bla', 'CH\$NAME' = 'blub' specify 'CH\$NAME' = c('bla','blub').

Michael Stravs

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

compileRecord, mbWorkflow

## Not run: 
# Read just the compound info skeleton from the Internet for some compound ID
id <- 35
mbdata <- gatherData(id)
#' # Export the mbdata blocks to line arrays 
# (there is no spectrum information, just the compound info...)
mbtext <- toMassbank(mbdata)

## End(Not run)