Infrared Spectroscopy of Chemically Diverse Carbon Clusters: A Data-Driven Approach
| Autor: | Aude Simon, Clément Dubosq, Florent Calvo, Cyril Falvo, Pascal Parneix |
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| Rok vydání: | 2021 |
| Předmět: |
010304 chemical physics
Chemistry Gaussian 010402 general chemistry 01 natural sciences 0104 chemical sciences Weighting Set (abstract data type) Nonlinear system symbols.namesake Inverse distance weighting 0103 physical sciences Principal component analysis Metric (mathematics) symbols Physical and Theoretical Chemistry Biological system Interpolation |
| Zdroj: | The journal of physical chemistry. A. 125(25) |
| ISSN: | 1520-5215 |
| Popis: | Carbon clusters exhibit a broad diversity of topologies and shapes, encompassing fullerene-like cages, graphene-like flakes, and more disordered pretzel-like and branched structures. Here, we examine computationally their infrared spectra in relation with these structures from a statistical perspective. Individual spectra for broad samples of isomers were determined by means of the self-consistent charge density functional-based tight-binding method, and an interpolation scheme is designed to reproduce the spectral features by regression on a much smaller subset of the sample. This interpolation proceeds by encoding the structures using appropriate descriptors and selecting them through principal component analysis, Gaussian regression or inverse distance weighting providing the nonlinear weighting functions. Metric learning is employed to reduce the global error on a preselected testing set. The interpolated spectra satisfactorily reproduce the specific spectral features and their dependence on the size and shape, enabling quantitative prediction away from the testing set. Finally, the classification of structures within the four proposed families is critically discussed through a statistical analysis of the sample based on iterative label spreading. |
| Databáze: | OpenAIRE |
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