Raw NMR, IR, and MS Spectra for Propargyl Silane Synthesis Compounds

Raw characterization data supporting the article 'Synthesis of Propargyl Silanes from Terminal Alkynes via a Migratory Sonogashira Reaction' published in Chemical Communications. The data was authored by Mikus Puriņš of École Polytechnique Fédérale de Lausanne and is organized in folders corresponding to compound numbers from the article. All measurement conditions and equipment details are documented in the article's supporting information.

Use Cases

• Validate synthetic compound structures based on raw NMR, IR, and MS spectra.
• Train machine learning models for spectral prediction based on chemical reaction data.
• Benchmark computational chemistry methods against experimental spectroscopic evidence.
• Reproduce or analyze the experimental results from the associated chemical publication.

Strengths

• Data is directly linked to a peer-reviewed publication in Chemical Communications, providing academic context.
• Includes multiple spectroscopic modalities (NMR, IR, MS) for compound characterization.
• Detailed measurement protocols are referenced in the article's supporting information.

Limitations

• Row count and dataset scale are unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Last update date is unknown; freshness unverified.

Provenance

Source

Mikus Puriņš, École Polytechnique Fédérale de Lausanne

Collection Method

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