ArticleFaraday discussions2025
Uniform chi-squared model probabilities in NMR crystallography.
Article in Faraday discussions, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- NMR crystallography reveals active-site protonation states of Toho-1 β-lactamase in complex with avibactam.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- NMR crystallography of the high-pressure form of a multi-component active pharmaceutical ingredient.Chemical science · 2026Article
- Speciation, Structural Refinement, and Distribution of Ti Sites in Titanium Silicalite-1 FromAngewandte Chemie (International ed. in English) · 2026Article
- Rapid Assignment of Chemical Shifts From Crystal Structures in Solid-State NMR.Angewandte Chemie (International ed. in English) · 2026Article
- Taming Tautomerism in Organic Crystal Structure Prediction.Journal of the American Chemical Society · 2025Article
- Spiers Memorial Lecture: NMR crystallography.Faraday discussions · 2025Article
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Authors and funding
1 author.
Funding
Abstract
A nearly universal component of NMR crystallography is the ranking of candidate structures based on how well their first-principles-predicted NMR parameters align with the results of solid-state NMR experiments. Here, a novel approach for assigning probabilities to candidate models is proposed that quantifies the likelihood that each model is the correct experimental structure. This method employs hierarchical Bayesian inference and leverages explicit prior probabilities derived from a uniform distribution of potential candidate structures with respect to chi-squared values. The resulting uniform chi-squared (UC) model provides a more cautious estimate of candidate probabilities compared to previous approaches, assigning decreased likelihood to the best-fit structure and increased likelihood to alternate candidates. Although developed here within the context of NMR crystallography, the UC model represents a general method for assigning likelihoods based on chi-squared goodness-of-fit assessments.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.