gatherDataBabel {RMassBank} | R Documentation

## Retrieve annotation data

### Description

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.

### 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

### Value

Returns a list of type `list(id= compoundID, ..., 'ACCESSION' = '', 'RECORD_TITLE' = '', )` etc.

### Author(s)

Michael Stravs, Erik Mueller

### References

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

### See Also

`mbWorkflow`

### Examples

    # Gather data for compound ID 131
    ## Not run: gatherDataBabel(131)

[Package RMassBank version 3.0.0 Index]