Training data for benchtop NMR and UV/vis spectroscopy for Artificial Neural Networks

Data set of low-field NMR spectra and UV/vis spectra for the synthesis of mesalazine intermediates, which were used as training or validation data for data processing with artificial neural networks development <strong>Low-field NMR spectra for the nitration step:</strong> The pure component spectrum of 2ClBA, 3N-2ClBA, and 5N-2ClBA are marked as NMR_pure_spectrum. The concentration levels for 2ClBA, 3N-2ClBA and 5N-2ClBA are in row 1, 2, and 3, respectively. The data sets marked as NMR_ represents low-field NMR-spectra recorded. The reference values for 2ClBA, 3N-2ClBA and 5N-2ClBA are in column 1, 2, and 3, respectively. <strong>Datafusion data sets for the hydrolysis and nitration step</strong> The NMR data are either recorded or simulated from the pure NMR spectrum of each individual component. The reference values for 2ClBA, 3N-2ClBA, 5N-2ClBA, 3-NSA and 5-NSA are either assigned with UHPLC measurements or calculated from the prepared solutions. The NMR spectra are depicted in datafusion_NMR_training. The reference values for 2ClBA, 3N-2ClBA and 5N-2ClBA are in column 1, 2, and 3, respectively. The UV/vis spectra are depicted in datafusion_UVvis_training. The reference values for 2ClBA, 3N-2ClBA, 5N-2ClBA, 3-NSA and 5-NSA are in column 1, 2, 3, 4, and 5, respectively. <strong>Process data</strong> The NMR spectra for the stability run and the run with dynamic changes are depicted in process_NMR_. The first column is the time stamp. The UV/vis spectra for the stability run and the run with dynamic changes are depicted in process_UV_. The first column is the time stamp.