Overview

Confirm a spectrum and a structure belong together

Manual spectrum-structure verification is slow and hard to scale. This Spectrum-Structure Validation API checks whether an experimental spectrum actually matches the chemical structure it's supposed to represent, returning a compatibility probability (the likelihood the two belong together) and an overlap/applicability score (how confident the model is in that assessment) in a single call.

Current techniques:

• IR
• Vapor Phase IR
• Raman
• GC-MS

Features

• Returns a compatibility probability (0–1), the likelihood the spectrum and structure belong together, and an overlap/applicability score (0–1), how confident the model is in that result
• Single API call: Submit a structure file and a spectrum file, get both scores back
• Built on Wiley's 5M+ curated spectral records
• Model version metadata on 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