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  Blind structure elucidation from **molecular formula + IR + ¹H + ¹³C** peak lists exactly as reported in open-access papers. Constitution scoring uses RDKit InChIKey connectivity (first 14 characters) unless noted.
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- **Paper:** [IRSpectra-Bench and IRexp](https://github.com/IlkhamFY/spectro-agent) (manuscript in preparation, 2026).
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  ---
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  ```bibtex
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  @article{yabbarov2026irspectra,
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- title = {IRSpectra-Bench and {IRexp}: candidate recall, not verification,
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- limits {LLM} elucidation from real experimental {IR} and {NMR}},
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  author = {Yabbarov, Ilkham and Sondhi, Rudra and Vargas-Hern{\'a}ndez, Rodrigo A.},
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  year = {2026},
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- note = {Manuscript in preparation}
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  }
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  ```
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- *Last updated: 2026-08-24 (paper baseline rows). External submissions listed after verification.*
 
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  Blind structure elucidation from **molecular formula + IR + ¹H + ¹³C** peak lists exactly as reported in open-access papers. Constitution scoring uses RDKit InChIKey connectivity (first 14 characters) unless noted.
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+ **Paper:** [IRexp and IRSpectra-Bench](https://github.com/IlkhamFY/spectro-agent) (manuscript in preparation, 2026).
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  ---
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  ```bibtex
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  @article{yabbarov2026irspectra,
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+ title = {{IRexp} and {IRSpectra-Bench}: redistributable experimental {IR} band lists,
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+ a blind peak-list benchmark, and a recall-bound diagnosis of {LLM} elucidation},
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  author = {Yabbarov, Ilkham and Sondhi, Rudra and Vargas-Hern{\'a}ndez, Rodrigo A.},
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  year = {2026},
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+ note = {Manuscript in preparation; target J. Chem. Inf. Model.}
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  }
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  ```
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+ *Last updated: 2026-08-25 (JCIM editorial strengthen). External submissions listed after verification.*