Algorithmic Learning for Auto-deconvolution of GC-MS Data to Enable Molecular Networking within GNPS.
Alexander A. Aksenov, Ivan Laponogov, Zheng Zhang, Sophie L. F. Doran, Ilaria Belluomo, Dennis A. Veselkov, Wout Bittremieux, Louis-Félix Nothias-Scaglia, Mélissa Nothias-Esposito, Katherine N. Maloney, Biswapriya B. Misra, Alexey V. Melnik, Aleksandr Alekseevich Smirnov, Xiuxia Du, Kenneth Lyons Jones, , Kirill Veselkov
The paper develops a machine learning workflow for auto-deconvolution of GC-MS data within GNPS, enabling molecular networking and applications in breathomics and volatilome mapping.
Nature Biotechnology · Nov 9, 2020Peer-reviewedBioinformatics