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Specialty Journal of Pharmacognosy, Phytochemistry, and Biotechnology

2026 Volume 6 Issue 1

Structure Elucidation Should End With a Confidence Statement, Not a Drawing: A Cross-Modal Evidence Ledger for Constitutional, Relative, and Absolute Assignment


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  1. Department of Structure Elucidation and Confidence Grading, Faculty of Pharmacy, University of Sydney, Sydney, Australia.
  2. Department of Constitutional and Relative Assignment, Faculty of Pharmacy, University of Queensland, Brisbane, Australia.
  3. Department of Absolute Configuration Determination, Faculty of Pharmacy, University of New South Wales, Sydney, Australia.
Abstract

Structure elucidation is commonly reported as a definitive molecular drawing even when the evidential basis for connectivity, relative configuration, and absolute configuration is uneven. This reporting convention compresses heterogeneous analytical support, model dependence, unresolved alternatives, and method-specific uncertainty into a single visual endpoint. This article develops an original analytical evidence model in which structure elucidation terminates instead in a level-specific confidence statement supported by a cross-modal structure-evidence ledger. The model separates constitutional assignment, relative configuration, and absolute configuration; records the analytical provenance of support and contradiction; distinguishes measured evidence from calculated or predicted evidence; and preserves uncertainty arising from conformational flexibility, candidate-set incompleteness, reference-database coverage, and model-domain limitations. Cross-modal agreement is treated as informative only when the contributing modalities address the same structural claim without being assumed independent by default. The proposed ledger therefore avoids a universal numerical structure-confidence score. Method-specific probabilities may be reported when their calibration and domain justify them, but broader confidence is expressed as a transparent, claim-level synthesis of evidence, alternatives, and unresolved gaps. The model is intended for both new structure assignments and retrospective structural revisions, where it can expose which parts of an assignment remain secure and which require re-evaluation. Its principal limitation is that it organizes evidence rather than validating a universal hierarchy of methods; prospective calibration, inter-rater testing, and external chemical-space evaluation are still required.


How to cite this article
Vancouver
Williams N, Collins G, Brooks E, Green D. Structure Elucidation Should End With a Confidence Statement, Not a Drawing: A Cross-Modal Evidence Ledger for Constitutional, Relative, and Absolute Assignment. Spec J Pharmacogn Phytochem Biotechnol. 2026;6(1):90-9. https://doi.org/10.51847/JhpY4WiWpA
APA
Williams, N., Collins, G., Brooks, E., & Green, D. (2026). Structure Elucidation Should End With a Confidence Statement, Not a Drawing: A Cross-Modal Evidence Ledger for Constitutional, Relative, and Absolute Assignment. Specialty Journal of Pharmacognosy, Phytochemistry, and Biotechnology, 6(1), 90-99. https://doi.org/10.51847/JhpY4WiWpA
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