- 著者
- Masahiro Hashimoto Haruo Iwabuchi Takaya Satoh
- 出版者
- The Mass Spectrometry Society of Japan
- 雑誌
- Mass Spectrometry (ISSN:2187137X)
- 巻号頁・発行日
- vol.12, no.1, pp.A0139, 2023-12-12 (Released:2023-12-12)
- 参考文献数
- 12
Matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOFMS) is a suitable method for polymer analysis. MALDI is a soft ionization technique that can generate mainly singly charged ions. Therefore, the polymer’s molecular weight distribution is easy to analyze, facilitating the calculation of the number average molecular weight and weight average molecular weight and polydispersity. However, there are polymers that are difficult to detect by MALDI-TOFMS. For example, polyacrylic acid includes carboxylic acid in the main chain, which is difficult to measure due to its low ionization efficiency. As a solution, the ionization efficiency was improved by methylation. In this technical report, we introduce a method to utilize derivatization to determine the degree of polymerization by accurate mass spectrometry (MS). Furthermore, the structures of both ends of the polymers were estimated by tandem time-of-flight MS.
- 著者
- Ayumi Kubo Azusa Kubota Haruki Ishioka Takuhiro Hizume Masaaki Ubukata Kenji Nagatomo Takaya Satoh Mitsuyoshi Yoshida Fuminori Uematsu
- 出版者
- The Mass Spectrometry Society of Japan
- 雑誌
- Mass Spectrometry (ISSN:2187137X)
- 巻号頁・発行日
- vol.12, no.1, pp.A0120, 2023-04-13 (Released:2023-04-13)
- 参考文献数
- 15
Electron ionization (EI) mass spectrum library searching is usually performed to identify a compound in gas chromatography/mass spectrometry. However, compounds whose EI mass spectra are registered in the library are still limited compared to the popular compound databases. This means that there are compounds that cannot be identified by conventional library searching but also may result in false positives. In this report, we report on the development of a machine learning model, which was trained using chemical formulae and EI mass spectra, that can predict the EI mass spectrum from the chemical structure. It allowed us to create a predicted EI mass spectrum database with predicted EI mass spectra for 100 million compounds in PubChem. We also propose a method for improving library searching time and accuracy that includes an extensive mass spectrum library.