GCxGC data analysis of msFineAnalysis AI Ver. 3 ②Polymer pyrolysis
MSTips No. 510
Introduction
The qualitative analysis software msFineAnalysis AI enables automatic structure analysis of unknown compounds not registered in libraries through EI/SI integrated analysis and AI structure analysis. Ver. 3 newly supports comprehensive 2D GC (GCxGC) data analysis. MSTips509 introduced the usefulness of EI/FI integrated analysis using diesel fuel analysis. This MSTips introduces the usefulness of AI structure analysis using polymer pyrolysis analysis. Figure 1 shows a schematic diagram of pyrolysis (Py)-GCxGC-MS.
In polymer pyrolysis analysis, some detected compounds not only have unknown mass spectra but also lack known structural formulas.
In msFineAnalysis AI system, structural formulas of oligomers generated from the pyrolysis of 49 homopolymers and 18 copolymers are created in-silico, and their mass spectra are predicted by AI, enabling qualitative analysis.
Figure 1 Schematic diagram of Py-GCxGC-MS
Experiment
A commercial styrene-butadiene rubber (SBR) product was used as the sample, and 0.2 mg was weighed. The pyrolysis analysis was performed using a single-shot mode at a furnace temperature of 600C of EGA/PY-3030D (Frontier Laboratories). Detailed analytical conditions are shown in Table 1.
Table 1 Analytical conditions
Results
Figure 2 shows a screenshot of the analysis result of msFineAnalysis AI.
Figure 2 Screen shot of msFineAnalysis AI
Figure 3 shows a screenshot of the AI structure analysis result for peak ID118. Although this compound was not registered in the NIST library, the AI structure analysis suggested a styrene-styrene-butadiene (SSB) hybrid trimer as the top candidate structure.
Figure 3 Screenshot of AI structure analysis result
Figure 4 compares a 1D chromatogram obtained by single GC-MS with a 2D chromatogram obtained by GCxGC-MS. In the 2D chromatogram, styrene-butadiene (SB) hybrid oligomers, which are pyrolysates of SBR, and additives were successfully separated.
Additionally, it was observed that SB hybrid oligomers shifted upward along the vertically as the degree of styrene polymerization increased.
Figure 4 Chromatograms of SBR (Upper : Single GC-MS / Lower : GCxGC-MS)
Conclusion
With the new support for GCxGC data analysis in msFineAnalysis AI Ver.3, it is now possible to automatically obtain structural formulas for unknown compounds detected in 2D chromatograms through AI structure analysis.
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