论文标题
通过在轨迹的基础上通过远期优化的时间分辨数据的强大反转
Robust inversion of time-resolved data via forward-optimisation in a trajectory basis
论文作者
论文摘要
基于在轨迹的基础上，引入了从超快实验的时间分辨数据的反转方法。该方法应用于来自1,3-环己二烯光化学环反应的X射线散射和CS2光解离的电子衍射。在每种情况下，反演都产生一个模型，该模型重现实验数据，识别主要动态基序，并与独立的实验观察一致。值得注意的是，该方法明确说明了连续性约束，并且对于嘈杂的数据是可靠的。
An inversion method for time-resolved data from ultrafast experiments is introduced, based on forward-optimisation 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 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 for noisy data.
