Project M AI For Science Models v4

This analysis of the Project M data was performed using Topas Academic software v7. The input file used is batch_topas.inp - it was executed for all datasets with and without theVaterite phase included. After the runs were completed, the models with and without Vaterite were compared. The model containing Vaterite was chosen when the weighted-phase R-factorfor the refinement was at least 0.1 lower than the value for the Calcite only model. Statistics were then calculated for each additive indivually, all additives combined, and all control samples.In both models, an Amorphous phase was modelled. * yalc_combined.txt and yobs_combined.txt contain all the calculated and observed data over the fitting region* Calcite_Phase_Out_combined.txt and Amorphous_combined.txt contain all the calculated patterns for the Calcite and Amorphous phases* Vaterite_Phase_Out_combined.txt contains all the calculated Vaterite phases, provided they satisfy the criteria described above