Raw Spectrometric Data for Iron-Catalyzed Ketone Hydrogenation Study

Raw experimental data supports a published study on iron-catalyzed hydrogenation reactions. André Bütikofer from ETH Zurich compiled NMR, LC-MS, ESI-MS, HRMS, and elemental analysis results for compounds referenced in the associated article. The dataset corresponds to the research published in Organometallics under DOI 10.1021/acs.organomet.2c00341.

Use Cases

• Training models to predict reaction outcomes based on spectroscopic signatures mentioned in the description.
• Benchmarking spectral analysis algorithms using raw NMR and mass spectrometry data.
• Validating computational chemistry simulations against experimental HRMS and elemental analysis results.

Strengths

• Data is directly linked to a peer-reviewed publication in Organometallics, providing academic context.
• Includes multiple complementary analytical techniques (NMR, LC-MS, ESI-MS, HRMS, Elemental Analysis).
• Compound naming aligns with the published article and its supporting information, ensuring traceability.

Limitations

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

Provenance

Source

ETH Zurich

Collection Method

Experimental data collected for the referenced research article.