From Diffraction Peaks to Auditable Scientific Conclusions

This evidence synthesis examines auditability in Rietveld refinement and competing structural models. It argues that the appropriate object of evaluation is the linked history of sample preparation, pressure-temperature path, instrument output, code version, fit, and scientific claim, not a model score in isolation. The review brings together the assigned studies with established work on uncertainty, robustness, provenance, and governance. Across these literatures, a common problem emerges: a plausible conclusion may depend on an unrecorded stress state, preprocessing choice, or alternative structural interpretation. The proposed framework separates evidence quality, model behavior, decision policy, and operational monitoring, then asks how each layer changes under distribution shift, adversarial pressure, or incomplete information. It recommends evaluation by slices and repeated trials, explicit reject and escalation policies, preservation of data and reasoning lineage, and prospective monitoring tied to defined actions. The result is a research agenda for systems that are efficient enough to use but also bounded enough to audit. No new experiment is claimed; the article develops a comparative conceptual model and identifies tests that would make future empirical claims more credible.

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