match2ExtDB: Match GC-MS spectra to an external reference DB
Description
When building an in-house database, it is imperative that
pseudospectra are validated. This function provides the possibility of
automatic validation by comparing the spectra to an external reference
database, such as the NIST. Not meant to be called directly by the user.
Usage
match2ExtDB(xsetList, extDB, settings)
Arguments
xsetList
A list of xcmsSet objects.
extDB
External database in msp format.
settings
Settings for the comparison, including as the most
important the minimal number of features required in a valid
pseudospectrum (minfeat), and the minimal agreement to speak
of a match (DBthreshold).