Dereplicator

Description

Dereplicator is a computational tool developed for identification of known natural products from LC/MS-MS 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. The similarity score is converted to a statistical significance, and significant matches are reported.

How to run

You can try Dereplicator workflow online at GNPS website (registration is needed but it is quick and simple). See documentation for details.

Also, we provide the command line version as part of NPDtools package, see links below. Running instructions are specified in the README file (also available inside the package). The package is released under the Apache 2.0 License.

Download NPDtools binaries for Linux (64-bit only)

Download NPDtools binaries for MacOS

Examples of output

Example of Dereplicator output on the whole publicly available GNPS data is here and its manual curation and evaluation are here.

Contact

In case of any questions, suggestions, bug reports, please write to .

The tool is developed in collaboration with University of California, San Diego.

Publications