Downloading Reference Spectral Libraries

Downloading GNPS Spectral Libraries

Download GNPS Spectral libraries on each of the spectral library pages.

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Click the download icon to get an MGF version of the spectral library.

MGF Format

Each spectral library entry in the MGF follows this format.


BEGIN IONS
PEPMASS=561.365
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=DI-ESI-LTQ-FT-ICR
FILENAME=Desferrioxamine_B_1H_561_3647.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-LIBRARY
NAME=Desferrioxamine B M+H
PI=Dorrestein
DATACOLLECTOR=J Watrous
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=jdwatrou
TAGS=
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000072100
SCANS=1
161.0   2.216415
161.27272   3.386504
165.181824  94.756683
166.272736  38.394264
167.0   0.407026
168.363632  4.767616
169.272736  1.753857
170.363632  3.976861
171.181824  1.136681
172.181824  0.95803
175.090912  0.973687
177.363632  0.904491
181.181824  0.374121
181.454544  1.961724
182.363632  1.306631
183.272736  162.821075
184.272736  3.942838
185.272736  7.338296
186.363632  1.208049
190.181824  1.380652
190.545456  0.753061
191.0   0.477648
END IONS