A Dataset of Raman and Infrared Spectra as an Extension to the ChEMBL
Abstract Raman spectroscopy and Infrared (IR) spectroscopy are two important tools in solving the structure and bond properties of molecules. With the development of deep learning methods in material science, there is a growing demand for the quantity and diversity of quantum chemistry data, so as t...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-06-01
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| Series: | Scientific Data |
| Online Access: | https://doi.org/10.1038/s41597-025-05289-x |
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