Infrared spectrum analysis of organic molecules with neural networks using standard reference data sets in combination with real-world data
Abstract In this study, we propose a neural network- based approach to analyze IR spectra and detect the presence of functional groups. Our neural network architecture is based on the concept of learning split representations. We demonstrate that our method achieves favorable validation performance...
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| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2025-02-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-025-00960-2 |
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