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Integrated qualitative analysis of polymer sample by pyrolysis–gas chromatography combined with high‐resolution mass spectrometry: Using accurate mass measurement results from both electron ionization and soft ionization
Author(s) -
Ubukata Masaaki,
Kubo Ayumi,
Nagatomo Kenji,
Hizume Takuhiro,
Ishioka Haruki,
Dane A. John,
Cody Robert B.,
Ueda Yoshihisa
Publication year - 2020
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/rcm.8820
Subject(s) - chemistry , mass spectrometry , electron ionization , direct electron ionization liquid chromatography–mass spectrometry interface , analytical chemistry (journal) , ionization , resolution (logic) , thermal ionization mass spectrometry , chromatography , pyrolysis , sample preparation , chemical ionization , ion , organic chemistry , artificial intelligence , computer science
Rationale Gas chromatography/mass spectrometry (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 mass spectrometry (HRMS). Use the EI mass spectra to library search for matches. Use the SI 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 analytical results are integrated into a color‐coded qualitative analysis report. Results The capabilities of this new integrated analytical method were assessed for a polymer resin sample that was measured by using pyrolysis–gas chromatography/high resolution time‐of‐flight mass spectrometry. A total of 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. Conclusions 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.