Quasi-SMILES as a basis to build up models of endpoints for nanomaterials
Simplified molecular input-line entry system (SMILES) is a format for representing of the molecular structure. Quasi-SMILES is an extended format for representing molecular structure data and some eclectic data, which in principle could be applied to improve a model's predictive potential. Nano-quantitative structure-property relationships (nano-QSPRs) for energy gap (Eg, eV) of the metals oxide nanoparticles based on the quasi-SMILES give a predictive model for Eg, characterized by the following statistical quality for external validation set n = 22, R2 = 0.83, RMSE = 0.267.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2023 |
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| Erschienen: |
2023 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:44 |
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| Enthalten in: |
Environmental technology - 44(2023), 28 vom: 14. Dez., Seite 4460-4467 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Toropova, Alla P [VerfasserIn] |
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| Links: |
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| Themen: |
Correlation intensity index |
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| Anmerkungen: |
Date Completed 23.10.2023 Date Revised 23.10.2023 published: Print-Electronic Citation Status MEDLINE |
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| doi: |
10.1080/09593330.2022.2093655 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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NLM342694812 |
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| 520 | |a Simplified molecular input-line entry system (SMILES) is a format for representing of the molecular structure. Quasi-SMILES is an extended format for representing molecular structure data and some eclectic data, which in principle could be applied to improve a model's predictive potential. Nano-quantitative structure-property relationships (nano-QSPRs) for energy gap (Eg, eV) of the metals oxide nanoparticles based on the quasi-SMILES give a predictive model for Eg, characterized by the following statistical quality for external validation set n = 22, R2 = 0.83, RMSE = 0.267 | ||
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