Raw NMR, MS and IR Data for Photochemical Alkynylation Reactions

Raw spectroscopy data supports the research article 'Direct Photoexcitation of EthynylBenziodoXolones: An Alternative to Photocatalysis for Alkynylation Reactions'. The data was authored by Stephanie G. E. Amos of École Polytechnique Fédérale de Lausanne and published in Angewandte Chemie, International Edition. It includes Nuclear Magnetic Resonance (NMR), Mass Spectrometry (MS), and Infrared (IR) data organized in folders corresponding to compound numbers from the article.

Use Cases

• Validate computational models for reaction outcomes based on raw spectroscopic evidence.
• Train machine learning models to predict spectroscopic signatures of organic compounds.
• Benchmark spectral analysis algorithms using real, publication-associated NMR, MS, and IR data.
• Reproduce or verify the experimental findings of the associated photochemistry research article.

Strengths

• Data is directly linked to a peer-reviewed publication in a major chemistry journal (Angewandte Chemie).
• Includes multiple complementary spectroscopy data types (NMR, MS, IR) for analysis.
• Data organization corresponds directly to compound numbers in the published article, facilitating cross-reference.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count and total data size are unknown, which may limit suitability assessment.
• Description metadata is limited; actual data quality and completeness require manual inspection.

Provenance

Source

École Polytechnique Fédérale de Lausanne, associated with a specific research article.

Collection Method

Experimental measurements (NMR, MS, IR) conducted for chemical synthesis research.