Analysing different types of spectra of chemical compounds
Spectra prediction
Prediction of fragmentation of organic molecules for different collision energy levels in the form of information on the mass and structure of molecular ions
Infrared spectrometry (IR)
Prediction of fragmentation of organic molecules for different collision energy levels in the form of information on the mass and structure of molecular ions
Tandem mass spectrometry (QToF MS/MS)
Prediction of nuclear magnetic resonance spectra at 1H, 13C, 15N, and 19F nuclei. For the 1H spectra the multiplicity is predicted
Nuclear magnetic resonance (NMR)
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