%0 Journal Article %A Yang, Jane Y. %A Sanchez, Laura M. %A Rath, Christopher M. %A Liu, Xueting %A Boudreau, Paul D. %A Bruns, Nicole %A Glukhov, Evgenia %A Wodtke, Anne %A Felicio, Rafael de %A Fenner, Amanda %A Wong, Weng Ruh %A Linington, Roger G. %A Zhang, Lixin %A Debonsi, Hosana M. %A Gerwick, William H. %A Dorrestein, Pieter C. %D 2013 %T Molecular Networking as a Dereplication Strategy %U https://acs.figshare.com/articles/journal_contribution/Molecular_Networking_as_a_Dereplication_Strategy/2372659 %R 10.1021/np400413s.s001 %2 https://acs.figshare.com/ndownloader/files/4012159 %K spectra %K analogue %K Molecular %K networking %K strategy %K approach %K dereplicate %K mixture %K molecule %K data %K ionization %K dereplication strategies %K product discovery programs %K MS %X 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. %I ACS Publications