Conflicting Data

It is important that you do not include conflicting sets of data at the same time during an optimization. After all, if they are genuinely conflicting, then at least one of the sets must be incorrect. If you have conflicting sets of data, then only use one of these sets at a time together with the rest of the data. Often, the optimization makes it clear which dataset coheres best with the other information that is available about the system.

Sometimes, conflicting data cannot be detected directly. For example, you may have activity data which is inconsistent with solubility data from the phase diagram. This would be indicated by large errors in the fit when both the activity data and the solubility data are included. To find these inconsistencies, let alone correct the errors, you may thus have to optimize with some datasets excluded.