NMR-Solver: Automated Structure Elucidation Data

A 1.1 MB Excel file containing data for each figure from the NMR-Solver project. The full experimental dataset is publicly accessible via Zenodo. Yongqi Jin authored this dataset, which was last updated on 2026-05-28.

Use Cases

• Benchmarking automated structure elucidation algorithms based on spectral matching
• Validating physics-guided fragment optimization methods described in the title
• Reproducing figures from the associated NMR-Solver research project

Strengths

• Data is structured in a 1.1 MB Excel file with separate sheets for each figure, facilitating direct analysis.
• The dataset is licensed under CC-BY-4.0, allowing for broad reuse and distribution.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

figshare

Freshness

Last updated 2026-05-28 07:02:41; freshness should be verified.