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2 results for “UV/Vis spectroscopy”
Training data for benchtop NMR and UV/vis spectroscopy for Artificial Neural Networks
<p>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</p> <p><strong>Low-field NMR spectra for the nitration step:</strong></p> <p>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.</p> <p>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.</p> <p><strong>Datafusion data sets for the hydrolysis and nitration step</strong></p> <p>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.</p> <p>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.</p> <p>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.</p> <p><strong>Process data</strong></p> <p>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.</p> <p>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.</p>
Supplementary Material for "Updating and Extending an UV/Vis Spectroscopy-Based Assay for Monitoring of Transformations Between Nucleosides and Nucleobases"
<p>This is the supplementary material for our publication "Updating and Extending an UV/Vis Spectroscopy-Based Assay for Monitoring of Transformations Between Nucleosides and Nucleobases".</p> <p> </p> <p><strong>For a detailed description of this material, please see the "Notes on the Supporting Material".</strong></p> <p> </p> <p>Naturally, this publication builds on previous work. The Python code used for spectral unmixing is available on this platform (10.5281/zenodo.3243376) and has been described in our previous publication (10.3390/mps2030060, 10.5281/zenodo.3333469). Applications of this methodology are described in our recent article in <em>Adv. Synth. Catal.</em> (10.1002/adsc.201901230) and its supporting material (10.5281/zenodo.3568858).</p> <p>I wish to thank all authors of this publication for their contribution, using the method and generously sharing your experience and your data with me. This helped us develop robust protocols, learn about the potential and limits of the method and ultimately made this update article possible. While I have been the primary user of the method, your applications, questions and problems have spurred us to think outside of the box and find solutions that helped us expand our repertoire of "unmixable" reactions. This Supplementary Information contains some of our shared data and I thank each of you for contributing to this work.</p> <p> </p>
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