Novel Strategy To Analyze Fourier Transform Ion Cyclotron Resonance Mass Spectrometry Data of Biomass Pyrolysis Oil for Oligomeric Structure Assignment,Energy & Fuels

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Novel Strategy To Analyze Fourier Transform Ion Cyclotron Resonance Mass Spectrometry Data of Biomass Pyrolysis Oil for Oligomeric Structure Assignment
Energy & Fuels ( IF 5.2 ) Pub Date : 2020-06-29 , DOI: 10.1021/acs.energyfuels.0c01687
Evan Terrell ₁ , Manuel Garcia-Perez _{1,

2}

Affiliation

Among the most prominent challenges for the analysis of biomass pyrolysis products is the characterization of the abundant oligomer fraction of bio-oil. This fraction is principally made up of pyrolytic lignins and dehydrated, highly modified sugar oligomers, called humins, in liquid phase. An emerging technique for analysis of this oligomer fraction is high-resolution Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS), which allows for accurate determination of C_xH_yO_z formulas for detected oligomers. Additionally, using simple dehydration and fragmentation reaction schemes, similar formulas can be developed from cellulose-, hemicellulose-, and lignin-derived oligomers, which are primary depolymerization products. In this study, FT-ICR MS analysis is coupled with combinatoric dehydration and fragmentation modeling to match experimentally detected bio-oil oligomers with hypothetical pathways for their formation during pyrolysis. In this way, we present a novel strategy by which oligomeric structures can be proposed for bio-oils. Using this approach, it becomes possible to advance the understanding of both the molecular structures comprising the bio-oil oligomer fraction and the pathways by which these structures form during biomass pyrolysis reactions.

中文翻译：

分析生物质热解油的低聚结构的傅里叶变换离子回旋共振质谱数据的新策略

生物质热解产物分析中最突出的挑战之一是生物油丰富的低聚物馏分的表征。该馏分主要由液相中的热解木质素和脱水的高度改性的糖低聚物（称为腐殖质）组成。分析这种低聚物馏分的一种新兴技术是高分辨率傅里叶变换离子回旋共振质谱（FT-ICR MS），该技术可以准确测定C _x H _y O _z检测到的低聚物的分子式。此外，使用简单的脱水和裂解反应方案，可以从纤维素，半纤维素和木质素衍生的低聚物（它们是主要的解聚产物）开发出类似的化学式。在这项研究中，FT-ICR MS分析与组合脱水和碎片化模型相结合，以使实验检测到的生物油低聚物与在热解过程中形成的假设途径相匹配。通过这种方式，我们提出了一种新的策略，通过该策略可以为生物油提出低聚结构。使用这种方法，有可能促进对包括生物油低聚物部分的分子结构以及在生物质热解反应期间这些结构形成的途径的理解。

更新日期：2020-07-16

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