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.
1 code implementation • 26 Jan 2023 • Michael Murphy, Stefanie Jegelka, Ernest Fraenkel, Tobias Kind, David Healey, Thomas Butler
Identifying a small molecule from its mass spectrum is the primary open problem in computational metabolomics.