RATIONALE GC/MS is a powerful analytical tool used to separate and then identify volatile compounds through library database searches. However, as not all compounds are registered in these databases, it is not uncommon to detect unregistered components. Therefore, new analytical techniques were developed that utilize methods of identification beyond database searches alone. METHODS Acquire data by using electron ionization (EI) and soft ionization (SI) with high resolution MS. Use the EI mass spectra to library search for matches. Use the soft ionization mass spectra for accurate mass analysis of the EI molecular ions. Conduct an isotope pattern analysis of the molecular ion to refine the possible candidate compositions. Use these compositions as a constraint for the accurate mass analysis of the EI fragment ions. If a given molecular ion formula is not correct, the EI fragment ions will not show good matches. Finally, all analysis results are integrated into a color-coded qualitative analysis report. RESULTS The capabilities of this new integrated analysis method were assessed for a polymer resin sample that was measured by using pyrolysis-gas chromatography/high resolution time-of-flight mass spectrometry. 161 compounds were detected in the total ion current chromatogram, and 154 of these compounds were identified as having only one chemical formula candidate with this new integrated qualitative analysis method. CONCLUSION This new integrated qualitative analysis method gives analytical results independent of library search results. It can be applied to a variety of SI methods including chemical ionization, photoionization, field ionization, and low-energy EI.

中文翻译：

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通过热解-气相色谱结合高分辨率质谱对聚合物样品进行综合定性分析：使用来自电子电离和软电离的精确质量测量结果。

RATIONALE GC / MS是一种功能强大的分析工具，可用于通过库数据库搜索分离然后鉴定挥发性化合物。但是，由于并非所有化合物都已在这些数据库中注册，因此检测未注册的成分并不少见。因此，开发了新的分析技术，其利用的识别方法不仅限于数据库搜索。方法使用具有高分辨率MS的电子电离（EI）和软电离（SI）来获取数据。使用EI质谱库进行匹配搜索。使用软电离质谱对EI分子离子进行准确的质量分析。对分子离子进行同位素模式分析，以细化可能的候选成分。使用这些成分作为EI碎片离子准确质量分析的约束条件。如果给定的分子离子公式不正确，则EI碎片离子将不会显示出良好的匹配。最后，所有分析结果均被整合到以颜色编码的定性分析报告中。结果对使用热解-气相色谱/高分辨飞行时间质谱法测量的聚合物树脂样品评估了这种新的集成分析方法的功能。通过这种新的综合定性分析方法，在总离子流色谱图中检测到161种化合物，其中154种化合物仅具有一种化学式候选物。结论这种新的综合定性分析方法可提供独立于图书馆检索结果的分析结果。它可以应用于多种SI方法，包括化学电离，光电离，场电离，