We present a data-driven approach to identifying the reaction network of the dominant chemistry in complex mixtures using model compounds representative of cellulose and lignin chemistry that are processed using hydrous pyrolysis. We present two methods for the identification of pseudocomponents: self-modeling multivariate curve resolution, which is a non-negative matrix factorization method, and Bayesian hierarchical clustering. The pseudocomponents are identified from spectroscopic data from two sources: Fourier transform infrared spectroscopy and 1H NMR spectroscopy. The data from the two sources is combined using a simple data combination method. Once pseudocomponents have been identified, Bayesian networks are used to identify directed pathways between the components, resulting in a proposed hypothesis for the reaction network or mechanism. We validate the methods by showing consistency of the derived reaction networks with the known chemistry of cellulose, lignin, and their derivatives and demonstrate the importance of data fusion in developing believable reaction networks.

No abstract

In this work, we analyze the hydrous pyrolysis of a physical mixture of the model components representing cellulose (levoglucosan) and lignin (2-phenoxyethyl benzene). Fourier transform infrared (FTIR) and proton nuclear magnetic resonance ( 1 H-NMR) spectroscopy was used to characterize the products of the reaction. The main objective of the work was to use datadriven methods to develop a reaction network for this system based on the spectroscopic data. This was achieved using Bayesian hierarchical clustering to identify pseudocomponents and Bayesian networks to develop a reaction network between these pseudocomponents. The data-driven reaction network was shown to be consistent with the known chemistry of the pyrolysis of cellulose and lignin, and the chemistry of the physical mixture incorporated/combined elements of the reaction mechanisms of cellulose and lignin.

No abstract

No abstract