Quantum Chemistry Calculations for Metabolomics
Ricardo M. Borges, Sean Colby, Susanta Das, Arthur S. Edison, Oliver Fiehn, Tobias Kind, Jesi Lee, Amy T. Merrill, Kenneth M. Merz, Thomas Metz, Jamie Nuñez, Dean J. Tantillo, Lee‐Ping Wang, Shunyang Wang, Ryan Renslow
Abstract
methods for generation of reference libraries and to add quantum chemistry calculations as another tool at their disposal to characterize complex samples.
Topics & Concepts
ChemistryQuantum chemicalMetabolomicsMetabolomeNanotechnologyIdentification (biology)MoleculeBiochemical engineeringComputational chemistryOrganic chemistryChromatographyMaterials scienceEngineeringBiologyBotanyMetabolomics and Mass Spectrometry StudiesAnalytical Chemistry and ChromatographyMass Spectrometry Techniques and Applications