Wiley, a global leader in research and learning, has launched the groundbreaking Wiley Database of Predicted IR Spectra, a pioneering addition to their offerings. This database, a result of over 60 years of expertise in infrared (IR) spectroscopy and spectral data curation, integrates the latest machine-learning techniques. With over 250,000 predicted spectra, this library is a creation of Wiley Science Solutions, utilizing an AI-powered spectrum prediction engine derived from its expansive Fourier-transform infrared spectroscopy (FTIR) empirical spectral database collection—the largest commercially available.
Key Features:
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AI-Powered Spectrum Prediction: The database leverages AI to achieve high levels of accuracy, rivaling empirical libraries' performance.
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Versatility: The library covers a broad spectrum of chemical compound classes, encompassing general organics, flavors, and fragrances, to industrial compounds, biomarkers, drugs, and more.
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Application in Unknown Sample Analysis: Particularly valuable for rarer compounds and materials, the predicted library aids in the spectral analysis of unknown samples, complementing Wiley’s empirical IR spectral reference databases.
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Validation Studies: External and internal studies conducted by subject matter experts (SMEs) validate the efficacy of the predicted database, showcasing its ability to characterize unknown spectral functional groups and deliver optimal results in sample searches.
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Optimal Workflow: Recommended for use when empirical libraries yield low hit quality index (HQI) scores, poor matching, or no matches, providing users insights into unknown compounds' structural characteristics and possible identities.
This cutting-edge database enriches Wiley’s offerings, addressing the challenge of limited coverage within the vast chemical space. While Wiley boasts an extensive empirical library, augmenting it with predictive models expands the coverage for identifying unknown compounds, especially novel ones.
The Wiley Database of Predicted IR Spectra is seamlessly integrated into Wiley’s KnowItAll software, a comprehensive solution for spectral analysis and management. Researchers and scientists can leverage this powerful tool to advance their understanding of chemical structures and compositions in diverse applications.
