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.

中文翻译：

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用于鉴定复杂技术木质素样品中酚类化合物的非目标分析策略。

木质素是自然界中第二大最丰富的生物聚合物，是一种有前途的可再生芳香族化学品资源。为了理解不同的木质素分离和转化过程，酚类化合物的鉴定非常重要。但是，鉴于可能发生的大量化学转化，预测产生的酚结构具有挑战性，因此需要一种非目标分析方法。在这项研究中，已经开发了一种非目标分析方法，该方法通过使用超高性能超临界流体色谱-高分辨率多级串联质谱法结合基于Kendrick质量缺陷的分类模型来鉴定酚类化合物。该方法适用于木质素硫酸盐木质素（LKL），木质素磺酸钠木质素（SLS），和解聚的卡夫木质素（DKL）样品。在LKL样品中总共鉴定出260种暂定酚类化合物，在SLS样品中鉴定出50种，在DKL样品中鉴定出77种。