There are many methods used to analyze mixtures of molecules, which include separating using chromatography and identified using IR spectra. We are using computation methods incorporating Fourier transform and artificial intelligence. The software called NETS was developed at NASA’s Johnson space Center. This method is a neural network algorithm. First, the IR Spectra of 50 compounds were obtained from the NIST library. This data was treated with MetLab software to do the Fourier transformation. Second, Artificial intelligence software was trained with those 50 Fourier transformed data as input and each compound as output data. Finally, we made some mixtures of compounds, by adding two, three, four, and five of the Fourier transformed data, and present the data to the AI program. When it was tested for accuracy, up to three compounds were easily identified; with four and five compounds it did not predict with 100% accuracy.<br/>

Identification of mixture of compounds from IR spectrum using artificial intelligence

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.