Raw NMR, IR, and MS Data for Proline Peptide Azidation Study

Raw NMR, IR, and MS data underpins a published chemistry article on selective peptide modification. The data was generated by researchers at École Polytechnique Fédérale de Lausanne for the article 'N-terminal selective C-H azidation of proline-containing peptides: a platform for late-stage diversification'. Folder organization corresponds to compound numbers from the supporting information.

Use Cases

• Validate computational NMR prediction models based on the raw experimental spectra.
• Train multimodal machine learning models for chemical structure elucidation using the combined NMR, IR, and MS data.
• Analyze reaction outcomes for peptide modification techniques based on the compound-specific data folders.
• Benchmark spectral matching algorithms against the published reference data.

Strengths

• Data is directly linked to a peer-reviewed publication in Chemistry - A European Journal with a known DOI.
• Contains multiple complementary spectroscopy modalities (NMR, IR, MS) for the same compounds.
• Data organization corresponds directly to compound numbers in the associated article, aiding traceability.

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.
• Last update date is unknown; freshness unverified.

Provenance

Source

École Polytechnique Fédérale de Lausanne, author Emmanuelle M. D. Allouche.

Collection Method

Experimental measurements (NMR, IR, MS) conducted for chemical research, as detailed in the article's supporting information.