Cheminformatics Applied to Analytical Pyrolysis of Lignocellulosic Materials

Abstract

Pyrolysis-Gas Chromatography/Mass Spectrometry has been used to characterize a wide variety of polymers. The main objective is to infer the attributes of materials in relation to their chemical composition. Applications of this technique include the development of new improved materials in the industry. Furthermore, due to the growing interest in biorefinery, it has been used to study plant biomass (lignocellulose) as a renewable energy source. This chapter describes a procedure for characterization and classification of polymeric materials using analytical pyrolysis and cheminformatics. Application of omics tools for spectral deconvolution/alignment and compound identification/annotation on the Py-GC/MS chromatograms is also described. Statistical noise is generated by production of numerous small uninformative compounds during pyrolysis. Such noise is reduced by cheminformatics here detailed and this facilitate the interpretation of results. Furthermore, some inferences made by comparison of the identified compounds to those annotated with a biological role in specialized databases are exemplified. This cheminformatic procedure has allowed to characterize in detail, and classify congruently, different lignocellulosic samples, even using different Py-GC/MS equipment. This method can also be applied to characterize other polymers, as well as to make inferences about their structure, function, resistance and health risk based on their chemical composition.