FraGNNet: A Deep Probabilistic Model for Mass Spectrum Prediction

no code implementations • 2 Apr 2024 • Adamo Young, Fei Wang, David Wishart, Bo wang, Hannes Röst, Russ Greiner

The process of identifying a compound from its mass spectrum is a critical step in the analysis of complex mixtures.

Retrieval

Decoding the Molecular Universe -- Workshop Report

no code implementations • 19 Nov 2023 • Thomas O. Metz, Joshua N. Adkins, Peter B. Armentrout, Patrick Chain, Fanny Chu, Courtney D Corley, John R. Cort, Elizabeth Denis, Daniel Drell, Katherine R. Duncan, Robert G. Ewing, Facundo M. Fernandez, Oliver Fiehn, Neha Garg, Stefan Grimme, Christopher Henry, Robert L. Hettich, Tobias Kind, Roger G. Linington, Gary W. Miller, Trent Northen, Kirsten Overdahl, Ari Patrinos, Daniel Raftery, Paul Rigor, Richard D. Smith, Jon Sobus, Justin Teeguarden, Akos Vertes, Katrina Waters, Bobbie-Jo Webb-Robertson, Antony Williams, David Wishart

Workshop attendees 1) explored what new understanding of biological and environmental systems could be revealed through the lens of small molecules; 2) characterized the similarities in current needs and technical challenges between each science or mission area for unambiguous and comprehensive determination of the composition and quantities of small molecules of any sample; 3) determined the extent to which technologies or methods currently exist for unambiguously and comprehensively determining the small molecule composition of any sample and in a reasonable time; and 4) identified the attributes of the ideal technology or approach for universal small molecule measurement and identification.

Cloud Computing