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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Bibliographic Details

Published in:	Journal of Cheminformatics
Main Authors:	Dev Punjabi, Yu-Chieh Huang, Laura Holzhauer, Pierre Tremouilhac, Pascal Friederich, Nicole Jung, Stefan Bräse
Format:	Article
Language:	English
Published:	BMC 2025-02-01
Subjects:	Infrared spectra Machine learning Data analysis Open databases
Online Access:	https://doi.org/10.1186/s13321-025-00960-2