ArticleScientific data2026
Spectral Quantum Chemistry and Infrared Resonance Library for Data-Driven Molecular Spectroscopy.
Article in Scientific data, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
What it found
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The trial behind it
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Who cites it
2 citing papers in PubMed.
- Evaluating Power-Law Scaling Factors for Harmonic Vibrational Frequencies across Model Chemistries.Journal of chemical theory and computation · 2026Article
- Spectral Quantum Chemistry and Infrared Resonance Library for Data-Driven Molecular Spectroscopy.Scientific data · 2026Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Infrared (IR) spectroscopy is a fundamental tool for molecular identification and characterization, yet comprehensive IR spectral databases remain limited, particularly for small organic molecules with well-defined theoretical baselines. Here we introduce SQuIRL, the Spectral Quantum Chemistry and Infrared Resonance Library, a collection of computed IR spectra for 133,885 organic molecules. Each entry provides vibrational frequencies and intensities with near-benchmark accuracy, thereby extending the QM9 dataset by incorporating vibrational fingerprints alongside its structural and electronic descriptors. The resulting dataset enables data-driven spectrum prediction, machine-learning model training, and automated molecular identification. SQuIRL establishes a new foundation for high-fidelity, quantum-accurate infrared spectroscopy in computational chemistry. Distributed in structured HDF5 format with an accessible API, it integrates seamlessly into AI-based spectroscopy workflows and molecular discovery pipelines, offering a widely accessible resource for data-driven approaches in vibrational spectroscopy.
Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.