match2ExtDB: Match GC-MS spectra to an external reference DB

In rwehrens/metaMS: MS-based metabolomics annotation pipeline

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).

Value

An msp object containing validated pseudospectra.

Author(s)

Ron Wehrens

rwehrens/metaMS documentation built on Feb. 27, 2023, 5:13 a.m.