Automatized quantitative NMR for industrial applications

Throughout this thesis work, we will present the main features of KLASSEZ, an open-source python program for NMR data processing and analysis, and several examples of their application. Each chapter of the document puts its focus on a particular category of the data-handling. In chapter 2, the mathematical structure of the NMR signal and noise are discussed, in order to provide methods to simulate these features. Chapter 3 illustrates the steps to perform in order to process the data, to get an interpretable spectrum. In particular, chapter 4 presents several strategies to increase the quality of the data in the post-acquisition stage. Then, specific methods on how to perform data analysis follow. Chapter 5 deals about the fitting of the spectra in order to gather information on the spectral parameters. Finally, in chapter 6 a few approaches to exploit the intrinsic quantitativeness of NMR spectroscopy are addressed. Each section comes with example scripts, that illustrate how to employ KLASSEZ to perform the described tasks.