Training Data of Quantitative Online NMR Spectroscopy for Artificial Neural Networks
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Data set of low-field NMR spectra of continuous synthesis of nitro-4’-methyldiphenylamine (MNDPA). <sup>1</sup>H spectra (43 MHz) were recorded as single scans. Two different approaches for the generation of artificial neural networks training data for the prediction of reactant concentrations were used: (<em>i</em>) Training data based on combinations of measured pure component spectra and (<em>ii</em>) Training data based on a spectral model. <strong>Synthetic low-field NMR spectra</strong> First 4 columns in MAT-files represent component areas of each reactant within the synthetic mixture spectrum. <em>X<sub>i</sub></em> (“pure component spectra dataset”) <em>X<sub>ii</sub></em> (“spectral model dataset”) <strong>Experimental low-field NMR spectra from MNDPA-Synthesis</strong> This data set represents low-field NMR-spectra recorded during continuous synthesis of nitro-4’-methyldiphenylamine (MNDPA). Reference values from high-field NMR results are included.
