Fragmentation Spectra DataBase (FSDB)
Fragmentation Spectra DataBases (FSDBs) are R readable objects from one or several reference .msp files. FSDB objects facilitate .msp file annotation and data parsing in the R environment. FSDB files for GNPS and MoNA public libraries can be accessed from this link for positive and negative modes. FSDBs are generated from .msp files using the msp2FSdb module from the IDSL.FSA package.
FSDB objects are R lists consisting of eight primary objects including:
logFSdb: parameters used to create the FSDB object
PrecursorMZ: A vector of precursor m/z values
Precursor Type: A vector of precursor adduct types
Retention Time: A vector of retention time values
Num Peaks: A vector of num peaks values indicating number of ions for each fragment spectra
Spectral Entropy: A vector of spectral entropy values
FragmentList: A list of fragment ions
MSPLibraryParameters: A dataframe of tabulated headers and their values for each MSP block