Robust Inversion of Time-Resolved Data via Forward-Optimization in a Trajectory Basis

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 photo dissociation of CS2. 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.

Automated summary

An inversion method based on forward-optimization in a trajectory basis is introduced for time-resolved data from ultrafast experiments. The method is applied to experimental data from X-ray scattering and electron diffraction of photochemical reactions. The inversion yields a model that reproduces the experimental data, identifies the main dynamic motifs, and agrees with independent experimental observations. Notably, the method considers continuity constraints and is robust even for noisy data.