Overview
Predict spectra for compounds you can’t measure
When reference spectra don't exist (for novel compounds, proprietary structures, or substances too hazardous to measure), the Spectral Prediction API fills the gap. Submit a chemical structure and receive a predicted spectrum, along with an overlap/applicability score, which tells you how confident the model is in the result.
Current techniques:
- IR
- Vapor Phase IR
- Raman
- GC-MS (Beta)
Not part of our standard subscription lineup. We work with a limited number of research partners directly through your account manager. Predicted outputs are Wiley IP, licensed for internal use only.
Features
- Structure in, predicted spectrum out—a single API call
- Overlap/applicability score included with every result—tells you how confident the model is in the result
- Built on Wiley's 5M+ curated spectral records
- Can be paired with the Spectrum-Structure Validation API: Predict a spectrum from a submitted structure, then validate the prediction back against that same structure for a closed-loop consistency check
- Model version included with every result
- Optional request ID for easier traceability and auditing
- Inference-only, secure data handling: Your data is never stored or used to train models
Applications
Use this API to:
- Generate predicted spectra for novel or hard-to-acquire compounds
- Screen virtually before synthesis or procurement
Built for:
- Pharma and R&D discovery teams
- Academic and computational researchers
- Government and national laboratories