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From mass to structure: modified van Krevelen diagram and adjusted indexes for high-resolution mass data of organic matter
  • +3
  • Yang Xiaoqiu,
  • Hechao Chen,
  • Jing Wu,
  • Yaofei Li,
  • Yulin Zhang,
  • Qiwei Zhang
Yang Xiaoqiu
Jianghan University Key Laboratory of Optoelectronic Chemical Materials and Devices

Corresponding Author:xiaoqiuyang@jhun.edu.cn

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Hechao Chen
Jianghan University Key Laboratory of Optoelectronic Chemical Materials and Devices
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Jing Wu
Jianghan University Key Laboratory of Optoelectronic Chemical Materials and Devices
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Yaofei Li
Jianghan University Key Laboratory of Optoelectronic Chemical Materials and Devices
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Yulin Zhang
Jianghan University Key Laboratory of Optoelectronic Chemical Materials and Devices
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Qiwei Zhang
Jianghan University Key Laboratory of Optoelectronic Chemical Materials and Devices
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Abstract

The traditional van Krevelen diagram, the nominal oxidation of organic carbon, and several aromaticity indexes generally considered C, H, O, N, P, and S factors, or just C, H, and O. However, these evaluated methods may provide incorrect interpretation for high-resolution mass data of organics containing halogen elements. Therefore, we adapted the van Krevelen diagram and the other indexes with halogen elements and verified with 2235 model organics. The results demonstrated that the modified van Krevelen diagram and the adjusted indexes were more accurate for the analysis of mass data, either in the compound classification or in the evaluation of oxidation state of organic matter.
10 Jul 2023Submitted to Rapid Communications in Mass Spectrometry
10 Jul 2023Submission Checks Completed
10 Jul 2023Assigned to Editor
10 Jul 2023Review(s) Completed, Editorial Evaluation Pending
10 Jul 2023Reviewer(s) Assigned
25 Jul 2023Editorial Decision: Revise Minor
03 Aug 20231st Revision Received
03 Aug 2023Submission Checks Completed
03 Aug 2023Assigned to Editor
03 Aug 2023Review(s) Completed, Editorial Evaluation Pending
03 Aug 2023Editorial Decision: Accept