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Spectral Deep Learning for Prediction and Prospective Validation of Functional Groups

revised on 24.01.2020, 04:24 and posted on 24.01.2020, 10:30 by Jonathan Fine, Anand Rasjashekar, Krupal P. Jethava, Gaurav Chopra

State-of-the-art identification of the functional groups present in an unknown chemical entity requires expertise of a skilled spectroscopist to analyse and interpret Fourier Transform Infra-Red (FTIR), Mass Spectroscopy (MS) and/or Nuclear Magnetic Resonance (NMR) data. This process can be time-consuming and error-prone, especially for complex chemical entities that poorly characterized in the literature, or inefficient to use with synthetic robots producing molecules at an accelerated rate. Herein, we introduce a fast, multi-label deep neural network for accurately identifying all the functional groups of unknown compounds using a combination of FTIR and MS spectra. We do not use any database, pre-established rules, procedures, or peak-matching methods. Our trained neural network reveals patterns typically used by human chemists to identify standard groups. Finally, we experimentally validated our neural network, trained on single compounds, to predict functional groups in compound mixtures. Our methodology showcases practical utility for future use in autonomous analytical detection.


Integrative Data Science Initiative


Email Address of Submitting Author


Purdue University



ORCID For Submitting Author


Declaration of Conflict of Interest


Version Notes

version-2 with experimental data