1 research outputs found
Molecular Networking as a Dereplication Strategy
A major goal in natural product discovery
programs is to rapidly
dereplicate known entities from complex biological extracts. We demonstrate
here that molecular networking, an approach that organizes MS/MS data
based on chemical similarity, is a powerful complement to traditional
dereplication strategies. Successful dereplication with molecular
networks requires MS/MS spectra of the natural product mixture along
with MS/MS spectra of known standards, synthetic compounds, or well-characterized
organisms, preferably organized into robust databases. This approach
can accommodate different ionization platforms, enabling cross correlations
of MS/MS data from ambient ionization, direct infusion, and LC-based
methods. Molecular networking not only dereplicates known molecules
from complex mixtures, it also captures related analogues, a challenge
for many other dereplication strategies. To illustrate its utility
as a dereplication tool, we apply mass spectrometry-based molecular
networking to a diverse array of marine and terrestrial microbial
samples, illustrating the dereplication of 58 molecules including
analogues