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 • 7 Dec 2021 • Sean M. Colby, Christine H. Chang, Jessica L. Bade, Jamie R. Nunez, Madison R. Blumer, Daniel J. Orton, Kent J. Bloodsworth, Ernesto S. Nakayasu, Richard D. Smith, Yehia M. Ibrahim, Ryan S. Renslow, Thomas O. Metz
We present DEIMoS: Data Extraction for Integrated Multidimensional Spectrometry, a Python application programming interface (API) and command-line tool for high-dimensional mass spectrometry data analysis workflows that offers ease of development and access to efficient algorithmic implementations.