Nature MethodsBioinformaticsPeer-reviewed journal article
Feature-based Molecular Networking in the GNPS Analysis Environment
Louis-Félix Nothias-ScagliaiD, Daniel PetrasiD, Robin SchmidiD, Kai DührkopiD, Johannes RaineriD, Abinesh Sarvepalli, Ivan Protsyuk, Madeleine ErnstiD, Hiroshi TsugawaiD, Markus FleischaueriD, Fabian Aicheler, Alexander A. AksenoviD, Oliver AlkaiD, Pierre‐Marie AllardiD, Aiko BarschiD, Xavier CachetiD, Andrés Mauricio Caraballo‐RodrígueziD, Ricardo SilvaiD, Tam DangiD, Neha GargiD, Julia M. GauglitziD, Alexey A. GurevichiD, Giorgis IsaaciD, Alan K. JarmuschiD, Zdeněk KameníkiD, , Pieter C. DorresteiniD
- Citations
- 1,660
- FWCI
- 52.85
- Field percentile
- top 1%
Abstract
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.
Reproducibility ledger
Nobody has reported trying to reproduce this paper yet. Did you replicate an experiment or run the code? Your report saves the next lab a week.
Sign in to file a reproducibility report.
Related papers
- Ion Identity Molecular Networking in the GNPS Environment
Robin Schmid, Daniel Petras, … Pieter C. Dorrestein·Nature CommunicationsPeer-reviewed·Jun 22, 2021
- From mass spectral features to molecules in molecular networks: a novel workflow for untargeted metabolomics.
Damien Olivier‐Jimenez, Zakaria Bouchouireb, … Jean‐Luc Wolfender·bioRxiv·Dec 21, 2021
- Introducing Molecular Hypernetworks forDiscovery in MultidimensionalMetabolomics Data
Sean Colby, Madelyn R. Shapiro, … Cliff Joslyn·Journal of Proteome ResearchPeer-reviewed·Oct 22, 2024
- QC-GN2oMS2: a Graph Neural Net for High Resolution Mass Spectra Prediction.
R. E. Overstreet, E. King, … D. Ciesielski·bioRxiv·Jan 16, 2023
- Improving annotation propagation on molecular networks through random walks: Introducing ChemWalker
Tiago Cabral Borelli, Gabriel Santos Arini, … Ricardo Silva·BioinformaticsPeer-reviewed·Mar 1, 2023
- Algorithmic Learning for Auto-deconvolution of GC-MS Data to Enable Molecular Networking within GNPS.
Alexander A. Aksenov, Ivan Laponogov, … Kirill Veselkov·Nature BiotechnologyPeer-reviewed·Nov 9, 2020