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Spectral Identification

The NP³ MS Workflow performs the spectral identification against two libraries (both offline):

  • The In-Silico predicted MS/MS spectrum of Natural Products Database (ISDB) from the Universal Natural Products Database (UNPD) using the tremolo tool (for Unix OS and positive ion mode only) - Step 6: command tremolo;
  • And all the GNPS2 community LC experimental data - Step 6.1: command gnps_library_search.

The command run will identify the resulting consensus spectra against these two libraries automatically. After the spectral identification a curation of the library annotations is performed for each library result and then for the best result from both libraries in the Final Identification Curation procedure.

Additionally, the user may also search its result online in the GNPS or GNPS2 website and join the retrieved library annotations using the command gnps_result. The GNPS curation and the final curation will also be performed here using the new joined result.

More details in each command or procedure sections.