Intelligent understanding of spectra: from structural elucidation to property design

Key Points

• AI-driven methods provide a foundation for connecting spectral fingerprints to material structures, enhancing design capabilities.
• The study highlights spectrum–structure–property relationships, delivering insights relevant for material innovation.
• Analysis involved examining how spectra can guide the design of functional substances, potentially revolutionizing material science.
• Significance lies in enabling a more interpretable approach to material design, bridging the gap between structure and properties.