Training Data of Quantitative Online NMR Spectroscopy for Artificial Neural Networks

Data set of low-field NMR spectra of continuous synthesis of nitro-4’-methyldiphenylamine (MNDPA). ¹H 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: (i) Training data based on combinations of measured pure component spectra and (ii) Training data based on a spectral model.

Synthetic low-field NMR spectra

First 4 columns in MAT-files represent component areas of each reactant within the synthetic mixture spectrum.

X_i (“pure component spectra dataset”)

X_ii (“spectral model dataset”)

Experimental low-field NMR spectra from MNDPA-Synthesis

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.