Dereplicator+ is an extension of our Dereplicator tool. Like its predecessor, Dereplicator+ is a computational tool developed for the identification of known natural products from high-resolution mass spectrometry data. Given a database of chemical structures, Dereplicator+ generates in-silico mass spectra of compounds by predicting how they fragment during mass spectrometry, and compares them to experimental LC/MS-MS and detects similarities. In contrast to regular Dereplicator which works only with peptidic natural products (NRPs and RiPPs), the new tool is able to also identify polyketides, lipids, terpenes, benzenoids, alkaloids, flavonoids, aromatic and aliphatic natural products.
How to run
You can try Dereplicator+ workflow online at GNPS website (you need to login first; if you do not have an account you can register a new one very quickly and of course free of charge). An example of the workflow output is available here (peptidic and non-peptidic identifications in two spectra files from the MSV000078604 dataset).
Also, we provide the command line version as part of the NPDtools package. Running instructions are specified in the README file (also available inside the package). The package is released under the Apache 2.0 License. The package includes sample mass spectra for a peptide (Surugamide) and a polyketide (Chalcomycin).