Abstract：
Lignin is a promising renewable source of valuable organic compounds and environmentally benign materials. However, its involvement in economic circulation and the creation of new biorefining technologies require an understanding of its chemical composition and structure. This problem can be overcome by applying mass spectrometry analytical techniques in combination with advanced chemometric methods for mass spectra processing. The present study is aimed at the development of mass defect filtering to characterize the chemical composition of lignin at the molecular level. This study introduces a novel approach involving resolution-enhanced Kendrick mass defect (REKMD) analysis for the processing of atmospheric pressure photoionization Orbitrap mass spectra of lignin. The set of priority Kendrick fractional base units was predefined in model experiments and provided a substantially expanding available mass defect range for the informative visualization of lignin mass spectra. The developed REKMD analysis strategy allowed to obtain the most complete data on all the homologous series typical of lignin and thus facilitated the interpretation and assignment of elemental compositions and structural formulas to oligomers detected in extremely complex mass spectra, including tandem ones. For the first time, the minor modifications (sulfation) of lignin obtained in ionic liquid-based biorefining processes were revealed.
摘要：
木质素是有价值的有机化合物和环境友好材料的有前途的可再生来源。然而,它参与经济循环和创造新的生物精炼技术需要了解其化学成分和结构。可以通过将质谱分析技术与用于质谱处理的先进化学计量学方法相结合来克服该问题。本研究旨在开发质量缺陷过滤技术，以在分子水平上表征木质素的化学组成。这项研究介绍了一种涉及分辨率增强的Kendrick质量缺陷（REKMD）分析的新方法，用于处理木质素的大气压光电离轨道阱质谱。在模型实验中预定义了优先级Kendrick分数基本单位的集合，并为木质素质谱的信息可视化提供了实质上扩展的可用质量缺陷范围。开发的REKMD分析策略允许获得有关木质素的所有典型同源系列的最完整数据，从而促进了元素组成和结构式的解释和分配，以在极其复杂的质谱中检测到的低聚物。包括串联的。第一次,揭示了在基于离子液体的生物精炼过程中获得的木质素的微小修饰（硫酸化）。
