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Figure 8
KINNTREX retrieval of the RRCs and the concentration profiles of the intermediates from time-dependent DED maps constrained by three different sets of RRC range limits. (a)–(c) RRCs versus iteration number for the DES simulation with lower and upper limits of (a) essentially 0 and 9500 for all ten RRCs, (b) essentially 0 and 9500 for five RRCs (k1, k3, k4, k5 and k−3), and (c) 84 and 9500 for four RRCs (k1, k3, k4 and k−3), respectively. (d)–(f) Relative concentration profiles of the intermediates for the various simulations as predicted by the NN (solid lines), along with ground truths (circles). Each bottom-panel graph is calculated with the RRCs extracted at the last iteration, as presented in the panels above. The upper limits for the RRCs are in all cases [(a)–(c)] equal to the sum of the observed relaxation rates, while the lower limit for (c) equals the smallest of the relaxation rates. The arrows indicate the weak second transient feature in the concentration profile of I2.

IUCrJ
Volume 11| Part 3| May 2024| Pages 405-422
ISSN: 2052-2525
https://doi.org/10.1107/S2052252524002392