March 17, 2023                                                    report

Identifying organic compounds with visible light

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2023-03-18 00:30:05

March 17, 2023 report

Researchers from the Universidad de Santiago de Chile and the University of Notre Dame, working with machine learning, have devised a method to identify organic compounds based on the refractive index at a single optical wavelength. The technique could have research and industrial applications for automated chemical analysis that is cheaper, safer and requires less expertise to operate.

In the paper, "Machine learning identification of organic compounds using visible light," published in The Journal of Physical Chemistry A, the researchers document the creative and novel way in which they acquired a unique data set and the steps they used to build a proof of concept organic chemistry detector.

Machine learning was trained on a publicly available database of past optical experiments with published data from scientific literature dating back to 1940. In this database, researchers found all the parameters needed to compile identification profiles for 61 organic molecules; group velocity and group velocity dispersion, the measurement wavelength range and the state of matter of the samples, refractive indexes and extinction coefficients over a wide range of wavelengths. In all, 194,816 spectral records of refractive index and extinction curves of the 61 organic compounds and polymers were applied.

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