Nontargeted Analysis Strategy for the Identification of Phenolic Compounds in Complex Technical Lignin Samples

Lignin is the second most abundant biopolymer in nature and a promising renewable resource for aromatic chemicals. For the understanding of different lignin isolation and conversion processes, the identification of phenolic compounds is of importance. However, given the vast number of possible chemical transformations, the prediction of produced phenolic structures is challenging and a nontargeted analysis method is therefore needed. In this study, a nontargeted analysis method has been developed for the identification of phenolic compounds by using an ultrahigh‐performance supercritical fluid chromatography–high‐resolution multiple stage tandem mass spectrometry method, combined with a Kendrick mass defect‐based classification model. The method is applied to a Lignoboost Kraft lignin (LKL), a sodium lignosulfonate lignin (SLS), and a depolymerized Kraft lignin (DKL) sample. In total, 260 tentative phenolic compounds are identified in the LKL sample, 50 in the SLS sample, and 77 in the DKL sample.