Datasets:

ilkhamfy
/

IRexp

@@ -2,7 +2,7 @@
 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.
-**Paper:** [IRSpectra-Bench and IRexp](https://github.com/IlkhamFY/spectro-agent) — *Digital Discovery*, 2026.
 ---
@@ -125,8 +125,8 @@ If you use IRSpectra-Bench or report numbers on it, please cite:
   title   = {IRSpectra-Bench and {IRexp}: candidate recall, not verification,
              limits {LLM} elucidation from real experimental {IR} and {NMR}},
   author  = {Yabbarov, Ilkham and Sondhi, Rudra and Vargas-Hern{\'a}ndez, Rodrigo A.},
-  journal = {Digital Discovery},
-  year    = {2026}
 }
 ```

 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.
+**Paper:** [IRSpectra-Bench and IRexp](https://github.com/IlkhamFY/spectro-agent) (manuscript in preparation, 2026).
 ---
   title   = {IRSpectra-Bench and {IRexp}: candidate recall, not verification,
              limits {LLM} elucidation from real experimental {IR} and {NMR}},
   author  = {Yabbarov, Ilkham and Sondhi, Rudra and Vargas-Hern{\'a}ndez, Rodrigo A.},
+  year    = {2026},
+  note    = {Manuscript in preparation}
 }
 ```