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December 8, 2025Scientific ReportsOpen Access

Novel temperature-based spectral topological indices for QSPR modeling of polyacenes in predicting physicochemical properties

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Authors

SHSakander HayatSASeham J. F. AlanaziMBMelaku Berhe Belay

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Overview

Novel indices enhance prediction of physicochemical properties in polycyclic aromatic hydrocarbons, indicating their utility in cheminformatics.

Key Points

  • Regression modeling validated relationships between chemical structure and physicochemical properties of polyacenes.
  • Utilizing new topological indices significantly improved prediction accuracy compared to traditional Estrada-type indices.
  • Molecular descriptors derived from temperature-dependent chemical matrices reveal valuable insights into polycyclic aromatic hydrocarbons.
  • Findings support the use of these descriptors as reliable tools for predictive modeling in cheminformatics.

Cite This Study

Hayat et al. (2025) studied this question.

synapsesocial.com/papers/69401f142d562116f28fa3f1https://doi.org/10.1038/s41598-025-29696-7
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