Training Data of Quantitative Online NMR Spectroscopy for Artificial Neural Networks

<p>Data set of low-field NMR spectra of continuous synthesis of nitro-4&rsquo;-methyldiphenylamine (MNDPA). ¹H spectra (43 MHz) were recorded as single scans.</p> <p>&nbsp;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.</p> <p><strong>Synthetic low-field NMR spectra</strong></p> <p>First 4 columns in MAT-files represent component areas of each reactant within the synthetic mixture spectrum.</p> <p><em>X_i</em> (&ldquo;pure component spectra dataset&rdquo;)</p> <p><em>X_ii</em> (&ldquo;spectral model dataset&rdquo;)</p> <p><strong>Experimental low-field NMR spectra from MNDPA-Synthesis</strong></p> <p>This data set represents low-field NMR-spectra recorded during continuous synthesis of nitro-4&rsquo;-methyldiphenylamine (MNDPA). Reference values from high-field NMR results are included.</p>