Retrieves annotation data for a compound by using babel,
based on the SMILES code and name of the compounds stored in the
compound list.
Usage
gatherDataBabel(id)
Arguments
id
The compound ID.
Value
Returns a list of type list(id= compoundID, ...,
'ACCESSION' = '', 'RECORD_TITLE' = '', ) etc.
Details
Composes the "upper part" of a MassBank record filled with chemical data
about the compound: name, exact mass, structure, CAS no..
The instrument type is also written into this block (even
if not strictly part of the chemical information). Additionally, index
fields are added at the start of the record, which will be removed later:
id, dbcas, dbname from the compound list.
Additionally, the fields ACCESSION and RECORD_TITLE are
inserted empty and will be filled later on.
This function is an alternative to gatherData, in case CTS is down or if information
on one or more of the compounds in the compound list are sparse
References
MassBank record format:
http://www.massbank.jp/manuals/MassBankRecord_en.pdf