Zobrazeno 1 - 10
of 649
pro vyhledávání: '"Metz, Thomas O."'
Autor:
Metz, Thomas O., Adkins, Joshua N., Armentrout, Peter B., Chain, Patrick, Chu, Fanny, Corley, Courtney D, Cort, John R., Denis, Elizabeth, Drell, Daniel, Duncan, Katherine R., Ewing, Robert G., Fernandez, Facundo M., Fiehn, Oliver, Garg, Neha, Grimme, Stefan, Henry, Christopher, Hettich, Robert L., Kind, Tobias, Linington, Roger G., Miller, Gary W., Northen, Trent, Overdahl, Kirsten, Patrinos, Ari, Raftery, Daniel, Rigor, Paul, Smith, Richard D., Sobus, Jon, Teeguarden, Justin, Vertes, Akos, Waters, Katrina, Webb-Robertson, Bobbie-Jo, Williams, Antony, Wishart, David
On August 9-10, 2023, a workshop was convened at the Pacific Northwest National Laboratory (PNNL) in Richland, WA that brought together a group of internationally recognized experts in metabolomics, natural products discovery, chemical ecology, chemi
Externí odkaz:
http://arxiv.org/abs/2311.11437
When considering large sets of molecules, it is helpful to place them in the context of a "chemical space" - a multidimensional space defined by a set of descriptors that can be used to visualize and analyze compound grouping as well as identify regi
Externí odkaz:
http://arxiv.org/abs/2201.12398
Autor:
Colby, Sean M., Chang, Christine H., Bade, Jessica L., Nunez, Jamie R., Blumer, Madison R., Orton, Daniel J., Bloodsworth, Kent J., Nakayasu, Ernesto S., Smith, Richard D., Ibrahim, Yehia M., Renslow, Ryan S., Metz, Thomas O.
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
Externí odkaz:
http://arxiv.org/abs/2112.03466
Functional groups and moieties are chemical descriptors of biomolecules that can be used to interpret their properties and functions, leading to the understanding of chemical or biological mechanisms. These chemical building blocks, or sub-structures
Externí odkaz:
http://arxiv.org/abs/2111.03227
Accurate molecular identification of metabolites can unlock new areas of the molecular universe and allow greater insight into complex biological and environmental systems than currently possible. Analytical approaches for measuring the metabolome, s
Externí odkaz:
http://arxiv.org/abs/2111.03141
Autor:
Nunez, Jamie, Brayfindley, Eva, Colby, Sean M., McGrady, Monee, Jarman, Kristin H., Renslow, Ryan S., Metz, Thomas O.
The physical-chemical property of molecular collision cross section (CCS) is increasingly used to assist in small molecule identification; however, questions remain regarding the extent of its true utility in contributing to such identifications, esp
Externí odkaz:
http://arxiv.org/abs/2111.03134
Autor:
Campbell, James A., Franz, James A., Romanczyk, Leo J., Wunschel, David J., Metz, Thomas O., Petersen, Catherine E.
Publikováno v:
In Food and Chemical Toxicology September 2024 191
Finding the set of the n items most dissimilar from each other out of a larger population becomes increasingly difficult and computationally expensive as either n or the population size grows large. Finding the set of the n most dissimilar items is d
Externí odkaz:
http://arxiv.org/abs/2105.02991
Autor:
Webb-Robertson, Bobbie-Jo M., Nakayasu, Ernesto S., Dong, Fran, Waugh, Kathy C., Flores, Javier E., Bramer, Lisa M., Schepmoes, Athena A., Gao, Yuqian, Fillmore, Thomas L., Onengut-Gumuscu, Suna, Frazer-Abel, Ashley, Rich, Stephen S., Holers, V. Michael, Metz, Thomas O., Rewers, Marian J.
Publikováno v:
In iScience 16 February 2024 27(2)
The prediction of structure dependent molecular properties, such as collision cross sections as measured using ion mobility spectrometry, are crucially dependent on the selection of the correct population of molecular conformers. Here, we report an i
Externí odkaz:
http://arxiv.org/abs/2010.07434