LOTOS-EUROS 4DEnVar Data Assimilation using TROPOMI data for Colombia

Chemical Transport Models (CTMs) simulate the emission, transformation, and transport of atmospheric chemical species, providing concentration and deposition estimates. While greatly sophisticated, these are still imperfect representations of reality. Data Assimilation (DA), a technique whereby observations are integrated into the simulations, helps alleviate the models' weaknesses, improving their simulation outputs and enabling parameter and state estimation. The variational DA method is an efficient approach for large-scale parameter and state estimation, but it is not straightforward to implement due to the need for a tangent linear matrix of the adjoint model forecast operator. To circumvent this difficulty, the ensemble-based 4DEnVar DA technique was used in this work.

Daily NO₂ observations from the TROPOspheric Monitoring Instrument (TROPOMI) at resolutions of 3x5 km were acquired for 2019 and assimilated into the LOTOS-EUROS CTM. Due to the scarcity of ground-based monitoring stations for atmospheric gases in Colombia, especially outside urban areas, satellite data provide an attractive alternative for DA.

The 4DEnVar DA was first evaluated via the Design of Experiments (DOE) methodology with the Lorenz96 model assimilating synthetic data. Different parameters were changed (ensemble number, spread, forcing factor and width of the assimilation time window) according to a complete 2⁴ factorial design followed by a Box Behnken design, providing an empirical model that guided the selection about how to modify those tuning parameters. The evaluation criteria used to test the 4DEnVar DA performance was the Root-Mean-Square (RMS) error between the analysis step and the synthetic data. Once this methodology was implemented, it was scaled up to the high-dimensional LOTOS-EUROS experiment.

The setup for the LOTOS-EUROS DA experiment was simplified in terms of domain area, chemical species of interest, dominant dynamics and considerations about how to perturb the parameters or initial conditions. A range of ensemble-members generated from perturbed parameters or input initial states were studied in conjunction with ensemble inflation experiments and Singular Value Decomposition projections, characterizing the degeneracy of the Gaussian assumption through the time propagation of the ensemble. Additionally, a complimentary analysis of this Gaussian ensemble degeneration was performed using the Shapiro-Wilk and Kolmogorov-Smirnov normality tests, which permitted a rational selection of the spin-up time of the model before the start of the assimilation window and the DA window size.

The assimilation of satellite NO₂ observations into LOTOS-EUROS made possible the estimation of parameters and states. Before the DA, the non-assimilated model overestimated the magnitude of the observation, this technique improves the simulation in the sense that the analysis result approaches the observations reducing the RMS. Through this methodology, it was possible to circumvent the absence of an adjoint model associated with the chemical components of this CTM. To our knowledge, this is the first application of ensemble variational DA on a CTM for the Northwestern South America region.