Deep learning domain adaptation to understand physico-chemical processes from fluorescence spectroscopy small datasets and application to the oxidation of olive oil.

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Abstract

Fluorescence spectroscopy is a fundamental tool in life sciences and chemistry, with applications in environmental monitoring, food quality control, and biomedical diagnostics. However, analysis of spectroscopic data with deep learning, in particular of fluorescence excitation-emission matrices (EEMs), presents significant challenges due to the typically small and sparse datasets available. Furthermore, the analysis of EEMs is difficult due to their high dimensionality and overlapping spectral features. This study proposes a new approach that exploits domain adaptation with pretrained vision models, along with a novel interpretability algorithm to address these challenges. Thanks to specialised feature engineering of the neural networks described in this work, we are now able to provide deeper insights into the physico-chemical processes underlying the data. The proposed approach is demonstrated through the analysis of the oxidation process in extra virgin olive oil (EVOO), showing its effectiveness in predicting quality indicators and identifying the spectral bands and thus the molecules involved in the process. This work describes a significantly innovative approach to deep learning for spectroscopy, transforming it from a black box into a tool for understanding complex biological and chemical processes.© 2024. The Author(s).