Robust Inversion of Time-Resolved Data via Forward-Optimization in a Trajectory Basis
Kyle Acheson, Adam Kirrander
Abstract
High Resolution Image Download MS PowerPoint Slide An inversion method for time-resolved data from ultrafast experiments is introduced, based on forward-optimization in a trajectory basis. The method is applied to experimental data from X-ray scattering of the photochemical ring-opening reaction of 1,3-cyclohexadiene and electron diffraction of the photodissociation of CS 2 . In each case, inversion yields a model that reproduces the experimental data, identifies the main dynamic motifs, and agrees with independent experimental observations. Notably, the method explicitly accounts for continuity constraints and is robust even for noisy data.
Topics & Concepts
Inversion (geology)Synthetic dataComputer scienceBasis (linear algebra)PhotodissociationTrajectoryExperimental dataAlgorithmRobustness (evolution)PhysicsChemistryMathematicsQuantum mechanicsGeologyGeometryPhotochemistryBiochemistryGeneStatisticsPaleontologyStructural basinSpectroscopy and Quantum Chemical StudiesAdvanced Chemical Physics StudiesMass Spectrometry Techniques and Applications