6533b821fe1ef96bd127baea

RESEARCH PRODUCT

Mixtures identification of chemical compounds on the basis of their IR spectra by artificial intelligence

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Infrared (IR) spectrometric identification of individual chemical compounds from their mixtures is still a challenging process. Therefore, we developed a method in which we use the IR “Fingerprint” spectra of a particular chemical substance followed by artificial intelligence (AI) – based analysis to correctly characterise components of relatively simple chemical mixtures. We describe here the assembly of tools developed especially for this purpose as well as the artificial neural network design together with the requirements that must be met for its proper functioning. To test our approach, we used a mixture of amphetamine and creatinine which are difficult to identify in mixtures by standard “Fingerprint” rules. The advantages of the artificial neural network approach include the generalisation and adaptation of knowledge by fitting parameter values to change the object characteristics. All this renders the effective identification of a mixture of two substances possible.