Figure 5.

Arctangent-convoluted (solid) and unconvoluted (dashed) target (black) and out-of-sample DNN-estimated (red) Fe K-edge X-ray absorption near-edge structure (XANES) spectra for absorption sites in (a,d) ${\mathrm{C}}_6{\mathrm{Al}}_2{\mathrm{Fe}}_4{\mathrm{O}}_{15}$, (b,e) $\mathrm{FeOF}$, and (c,f) $\mathrm{S}{\mathrm{m}}_2\mathrm{F}{\mathrm{e}}_{17}{\mathrm{H}}_3$. Spectra belong to the first centile when performance is ranked over all out-of-sample DNN estimations by MSE. Spectra in panels a–c and d–f were obtained using the CM and RDC representations, respectively. Amplitudes of all unconvoluted spectra have been reduced by half for clarity.