msPurity / msPurityData - mass spectrometry fragmentation spectral library (bioconductor)

This SQLite database contains a mass spectrometry fragmentation spectral library generated with msp2db (https://msp2db.readthedocs.io/en/latest/) using spectra from MassBank, GNPS, LipidBlast and HMDB.

It provides the default spectral library used by the spectralMatching functionality in msPurity R package (https://bioconductor.org/packages/msPurity). The underlying library content was obtained from MoNA (http://mona.fiehnlab.ucdavis.edu/downloads), downloaded on 5 November 2018.

Previously, this database was distributed via the Bioconductor package msPurityData (https://bioconductor.org/packages/msPurityData); following changes to Bioconductor policies on large data files, it is now hosted on Zenodo.

The original MoNA content is licensed under CC BY 4.0. This derived database is redistributed under the same licence.