Feature-based Molecular Networking in the GNPS Analysis Environment
Alexander A. Aksenov,
Ricardo R. Da Silva,
Julia M. Gauglitz,
Alan K. Jarmusch,
Kyo Bin Kang,
Audrey Le Gouellec,
Martin H. Christian,
Sven W. Meyer,
Ngoc Hung Nguyen,
Vanessa V. Phelan,
Robert A Quinn,
Justin J.J. van der Hooft,
Kelly C. Weldon,
Pieter C. Dorrestein
Posted 20 Oct 2019
bioRxiv DOI: 10.1101/812404
Posted 20 Oct 2019
Molecular networking has become a key method used to visualize and annotate the chemical space in non-targeted mass spectrometry-based experiments. However, distinguishing isomeric compounds and quantitative interpretation are currently limited. Therefore, we created Feature-based Molecular Networking (FBMN) as a new analysis method in the Global Natural Products Social Molecular Networking (GNPS) infrastructure. FBMN leverages feature detection and alignment tools to enhance quantitative analyses and isomer distinction, including from ion-mobility spectrometry experiments, in molecular networks.
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