This repository contains the data and script from the evaluation of Dereplicator+ on 5414 spectral library annotations from GNPS libraries
For the evaluation on the Insilico Peptidic Natural Products Dereplicator see: https://bix-lab.ucsd.edu/display/Public/Insilico+Natural+Products+Dereplicator+Documentation
The workflow can be accessed here: https://gnps.ucsd.edu/ProteoSAFe/static/gnps-theoretical.jsp
Citation: Hosein Mohimani, Alexey Gurevich, Alla Mikheenko, Alexander Shlemov, Anton Korobeynikov, Liu Cao, Egor Shcherbin, Louis-Felix Nothias, Pieter C. Dorrestein, Pavel A. Pevzner, Dereplication of Microbial Metabolites Through Database Search of Mass Spectra, Manuscript submitted (2018)
See the corresponding GitHub for the evaluation script and data: https://github.com/lfnothias/dereplicator_plus_evaluation
The results of the 5414 dereplicator+ have been evaluated against 5414 annotations spectral library matches. 75% of these spectral hits are entries from the NIH-GNPS spectral library available here. https://gnps.ucsd.edu/ProteoSAFe/libraries.jsp
Results showed that with a threshold score of 3 (1574 annotations), the dereplicator+ finds the correct candidate at the first position for 55.5 % of spectra.
With a threshold score of 5 (865 annotations), the correct candidate is found at the first position for 68.4 % of spectra, while for 30.7 % of the incorrect annotations the candidate was found to have a strong structural similarity (calculated using the tanimonoto score between the pubchem fingerprint > 0.7).
With a threshold score of 8 (364 annotations), the correct candidate is found at the first position for 78.5 % of spectra, while for 52.5 % of the incorrect annotations the candidate was found to have a strong structural similarity (calculated using the tanimonoto score between the pubchem fingerprint > 0.7).
Overall, the dereplicator+ scoring function (Figure 1-2) was found to more significant than the dereplicator score (Figure 3-4).
Figure 1.
Figure 2.
Figure 3.
Figure 4. Distribution of the score for the correct annotation in dereplicator+ and dereplicator
