Dataset Open Access

Training Data of Quantitative Online NMR Spectroscopy for Artificial Neural Networks

Simon Kern; Sascha Liehr; Lukas Wander; Martin Bornemann-Pfeifer; Simon Müller; Michael Maiwald; Stefan Kowarik

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.

Xi (“pure component spectra dataset”)

Xii (“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.

Files (7.7 GB)
Name Size
ExperimentalLowFieldNmrSpectra_test.mat
md5:4b2b1fc38057b10561b40dcf0cc2b181
1.9 MB Download
ExperimentalLowFieldNmrSpectra_valid.mat
md5:b48fcb84cc844bf8925bce0cf4ea6a11
1.9 MB Download
PureComponentSpectraDataset01.mat
md5:51e30cd1bb5adda746b45e45686d4492
1.3 GB Download
PureComponentSpectraDataset02.mat
md5:82e8793556f166cce3420fb5039cc763
1.3 GB Download
PureComponentSpectraDataset03.mat
md5:a12502b1606351d7cae33fef9cdb9149
1.3 GB Download
SpectralModelDataSet01.mat
md5:24b3bea8429c696bd67b20e052b46336
1.3 GB Download
SpectralModelDataSet02.mat
md5:faa21bf62c3f76f45c0cfd71a1404b91
1.3 GB Download
SpectralModelDataSet03.mat
md5:52a51928fb8417b0236ec1b0ec51a05c
1.3 GB Download
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