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GNPS Theoretical/Insilico Tools and Libraries

Insilico Peptidic Natural Product Dereplicator

Dereplication of Peptidic Natural Product workflow. This analysis will compare your experimental MS/MS spectra against chemical structure databases, e.g. PubChem, etc. This workflow is currently in beta development stages so any feedback is welcome to improve analysis and usability. It is available here. View documentation.

Dereplicator+: Identification of Metabolites Through Database Search of Mass Spectra

DEREPLICATOR+ is an algorithm for in silico identification of both peptidic and non-peptidic natural products including polyketides, lipids, terpenes, benzenoids, alkaloids, flavonoids, etc. This workflow is currently in beta development stages so any feedback is welcome to improve analysis and usability. It is available here.

Peptidogenomics for Ribosomally Synthesized Post-translationally Modified Peptides (RiPPs) - RiPPquest

Identification of RiPP Natural Products workflow. This analysis will compare your experimental MS/MS spectra against full genome sequences to mine them for possible RiPP natural products. This workflow is currently in beta development stages so any feedback is welcome to improve analysis and usability. It is available here.

Network Annotation Propagation

Network Annotation Propagation (NAP) uses spectral networks to propagate information from spectral library matching, in order to improve in silico fragmentation candidate structure ranking. This workflow is currently in beta development stages so any feedback is welcome to improve analysis and usability. It is available here under 'NAP_CCMS' Workflow drop down menu. View Documentation.
Copyright © 2018. Last modified: 2018-06-13. Version 1.3.0-GNPS.