Raw NMR, HPLC, IR, and MS Data for Asymmetric Cyclopropanation and Epoxidation

Raw experimental data from the article "Asymmetric Cyclopropanation and Epoxidation via a Catalytically Formed Chiral Auxiliary". The data includes NMR, HPLC, IR, and MS measurements, with folders organized by compound numbers from the supporting information. Mikus Puriņš of École Polytechnique Fédérale de Lausanne authored the dataset, which accompanies an open-access publication in Angewandte Chemie, International Edition.

Use Cases

• Validate computational chemistry models based on raw NMR and MS spectra.
• Train machine learning models for reaction prediction based on HPLC and IR data.
• Benchmark spectral analysis algorithms using the provided experimental measurements.

Strengths

• Data is directly linked to a peer-reviewed publication in Angewandte Chemie, International Edition.
• Includes multiple spectroscopic data types (NMR, HPLC, IR, MS) for compound characterization.
• Folder structure corresponds directly to compound numbers in the published article.

Limitations

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

Provenance

Source

Mikus Puriņš, École Polytechnique Fédérale de Lausanne

Collection Method

Experimental measurements collected for a published chemistry article.