Deep-Learning-Assisted Raman Spectral Analysis for Accurate Differentiation of Highly Structurally Similar CA Series...

Precise discrimination of the crucial substances, e.g., synthetic cannabinoids (SCs) that are composed of low-active chemical groups and structurally similar to each other with tiny differences, is a pressing need and of great significance for safeguarding public security and human health. The structure-relevant vibrational spectroscopic techniques, e.g., Raman spectroscopy, could reflect structural fingerprint information on the target; however, the algorithm-assisted phrasing is inevitable. This work achieved the accurate identification of CA series SCs by proposing an attention mechanism involving a CNN algorithm to phrase the Raman data. Specifically, these SCs have only one different chemical group compared to each other, the attention mechanism was introduced to intensify the computation on their structural difference from the massive data, realizing the accurate discrimination. Furthermore, how the spectral peaks corresponded to the specific structure was revealed, which plays a decisive role for the algorithm to distinguish these substances, and provides an instructive reference for differentiating other SCs based on Raman spectra. Hence, this work provides a research paradigm for applying the advanced CNN algorithm-aided Raman spectral analysis to sub-differentiate the substances, strengthening the understanding of spectral information from the sub-molecular level and propelling the integration of interdisciplinary areas.