Automatic Annotation and Dereplication of Tandem Mass Spectra of Peptidic Natural Products

The
various bioactivity types and potencies of peptidic natural
products (PNPs) are of high interest for the development of new drugs.
In particular, the intrinsic antibiotic properties of PNPs appear
essential to combat antimicrobial resistance that is currently threatening
the world. The first steps in dereplication and characterization of
PNPs often involve tandem mass spectrometry (MS/MS). However, such
structurally complex peptides challenge the interpretation of MS/MS
results. Only a few software solutions are dedicated to PNP analysis
but with a mutually exclusive focus on dereplication or annotation.
Hence, key functionalities such as automatic peak annotation or statistically
validated scoring systems to support the characterization/identification
processes are missing. Here, we present NRPro, a new MS/MS analysis
platform that overcomes some limitations of the existing software
and provides a comprehensive toolset for both automatic annotation
and dereplication of PNPs.