Predicting Mass Spectra
We carry out computations, including ab initio direct dynamics simulations, to predict reactions occurring in mass spectrometers.
Laulhe, S; Bogdanov, B.; Johannes, L. M.; Gutierrez, O.; Harrison, J. G.; Tantillo, D. J.; Zhang, X.; Nantz, M. H. J. Mass Spectrom. 2012, 47, 676-686: "Fragmentation of Oxime and Silyl Oxime Ether Odd-electron Positive Ions by the McLafferty Rearrangement: New Insights on Structural Factors that Promote alpha,beta-Fragmentation"
Wang, S.; Kind, T.; Tantillo, D. J.; Fiehn, O. J. Cheminform. 2020, 12, 63: "Predicting in silico Electron Ionization Mass Spectra using Quantum Chemistry"
Borges, R. M.; Colby, S. M.; Das, S.; Edison, A. S.; Fiehn, O.; Kind, T.; Lee, J.; Merrill, A. T.; Merz, K. M.; Metz, T. O.; Nunez, J. R.; Tantillo, D. J.; Wang, L.-P.; Wang, S.; Renslow, R. S. Chem. Rev. 2021, 121, 5633-5670: "Quantum Chemistry Calculations for Metabolomics"
Lee, J.; Kind, T.; Tantillo, D. J.; Wang, L.-P.; Fiehn, O. Metabolites 2022, 12, 698: "Evaluating the Accuracy of the QCEIMS Approach for Computational Prediction of Electron Ionization Mass Spectra of Purines and Pyrimidines," part of special issue on Advanced Strategies and Tools for Metabolomics Data Analysis, Metabolite Annotation and Identification
Wang, S.; Kind, T.; Bremer, P.; Tantillo, D. J.; Fiehn, O. Anal. Chem. 2022, 994, 1559-1566: "Quantum Chemical Prediction of Electron Ionization Mass Spectra of Trimethylsilylated Metabolites"
Wang, S.; Kind, T.; Bremer, P. L.; Tantillo, D. J.; Fiehn, O. J. Chem. Inf. Model. 2022, 62, 4403-4410: "Beyond the Ground State: Predicting Electron Ionization Mass Spectra Using Excited State Molecular Dynamics"
