Publications

Feature-based molecular networking in the GNPS analysis environment

Nothias, Louis Félix; Petras, Daniel; Schmid, Robin; Dührkop, Kai; Rainer, Johannes; Sarvepalli, Abinesh; Protsyuk, Ivan; Ernst, Madeleine; Tsugawa, Hiroshi; Fleischauer, Markus; Aicheler, Fabian; Aksenov, Alexander A.; Alka, Oliver; Allard, Pierre Marie; Barsch, Aiko; Cachet, Xavier; Caraballo-Rodriguez, Andres Mauricio; Silva, Ricardo R. Da; Dang, Tam; Garg, Neha; Gauglitz, Julia M.; Gurevich, Alexey; Isaac, Giorgis; Jarmusch, Alan K.; Kameník, Zdeněk; Kang, Kyo Bin; Kessler, Nikolas; Koester, Irina; Korf, Ansgar; Gouellec, Audrey Le; Ludwig, Marcus; Martin H, Christian; McCall, Laura Isobel; McSayles, Jonathan; Meyer, Sven W.; Mohimani, Hosein; Morsy, Mustafa; Moyne, Oriane; Neumann, Steffen; Neuweger, Heiko; Nguyen, Ngoc Hung; Nothias-Esposito, Melissa; Paolini, Julien; Phelan, Vanessa V.; Pluskal, Tomáš; Quinn, Robert A.; Rogers, Simon; Shrestha, Bindesh; Tripathi, Anupriya; Hooft, Justin J.J. van der; Vargas, Fernando; Weldon, Kelly C.; Witting, Michael; Yang, Heejung; Zhang, Zheng; Zubeil, Florian; Kohlbacher, Oliver; Böcker, Sebastian; Alexandrov, Theodore; Bandeira, Nuno; Wang, Mingxun; Dorrestein, Pieter C.

Summary

Molecular networking has become a key method to visualize and annotate the chemical space in non-targeted mass spectrometry data. We present feature-based molecular networking (FBMN) as an analysis method in the Global Natural Products Social Molecular Networking (GNPS) infrastructure that builds on chromatographic feature detection and alignment tools. FBMN enables quantitative analysis and resolution of isomers, including from ion mobility spectrometry.