Accurate compositional analysis of unknown polymer systems within ±1 wt% errors via thermogravimetry-synchronized reference-free quantitative mass spectrometry.

21 September 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Compositional analysis (CA)—identification and quantification of the system constituents—is the most fundamental and decisive approach to investigate the system of interest. Pyrolysis mass spectrometry (MS) with millidalton resolution is very effective for chemical identification and directly applicable to polymer materials regardless of their solubilities; however, it is less helpful for quantification especially when the references, i.e., pure constituents, are unknown, non-isolable and thus unpreparable. To compensate this weakness, herein we propose reference-free quantitative mass spectrometry (RQMS) with enhanced quantification accuracy assisted by synchronized thermogravimetry (TG). The key to success is the conversion of MS signal intensities of pyrolyzed fragments into weight abundances via mathematically incorporated TG data. In a benchmark test using ternary polymer systems, this new framework named TG-RQMS demonstrates accurate CA within ±1 wt% errors without using any knowledge nor spectra of the references. This simple yet accurate and versatile CA method would be an invaluable tool to investigate polymer materials whose composition is hardly accessible via other analytic methods.

Keywords

TG-MS
NMF
compositional analysis
pyrolysis
polymer

Supplementary materials

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Description
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Supporting Information
Description
Materials, Methods and Supplementary Figures
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Data S1
Description
TG and MS dataset for Fig. 3
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Data S2
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TG and MS dataset for Fig. S2
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