High-resolution mass spectrometry-informed molecular reconstruction of vacuum gas oil

Guan Dong; Zhao Xiangyu; Li Shuofan; Chen Zhengyu; Shi Quan; Xu Chunming; Zhang Linzhou

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High-resolution mass spectrometry-informed molecular reconstruction of vacuum gas oil

Updated：2026-08-24

- High-resolution mass spectrometry-informed molecular reconstruction of vacuum gas oil
- Chinese Journal of Chemical Engineering Vol. 94, Issue 6, Pages: 357-368(2026)
- Affiliations：
  
  State Key Laboratory of Heavy Oil Processing, Petroleum Molecular Engineering Center, China University of Petroleum, Beijing 102249, China
- Author bio：
  
  Corresponding authors. E-mail addresses: zychen@cup.edu.cn(Z. Chen)
  Lzz@cup.edu.cn(L. Zhang)
- Funds：
- DOI：
  CLC：
- Received：27 September 2025，
  
  Revised：2025-12-18，
  
  Accepted：19 December 2025，
  
  Online First：13 February 2026，
  
  Published：2026-06
- Accepted：
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Guan Dong, Zhao Xiangyu, Li Shuofan, et al. High-resolution mass spectrometry-informed molecular reconstruction of vacuum gas oil[J]. Chinese Journal of Chemical Engineering, 2026, 94(6): 357-368.
DOI：

Guan Dong, Zhao Xiangyu, Li Shuofan, et al. High-resolution mass spectrometry-informed molecular reconstruction of vacuum gas oil[J]. Chinese Journal of Chemical Engineering, 2026, 94(6): 357-368. DOI：

摘要

Abstract

Accurate quantification of the molecular composition is essential for precisely modeling the petroleum refining process. Conventional molecular reconstruction methods

which primarily rely on bulk properties

fail to accurately predict molecular distributions due to the lack of incorporating molecular characterization information. This study presents a novel methodology for reconstructing the molecular composition of vacuum gas oil using high-resolution mass spectrometry (HRMS) data as a reference. A dual-objective optimization strategy was developed to simultaneously align bulk properties and composition similarities. The results demonstrate that integrating HRMS data significantly enhances the accuracy of molecular distribution prediction. The predicted distributions of double bond equivalents and carbon numbers for different classes of species are in good agreement with experimental observations. The method was also applied to various vacuum gas oils

and the robustness and reliability of this method are validated.

关键词

Keywords

references

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