msFineAnalysis IQ Ver. 3 AI Structure Analysis Example 4: Analysis of Aroma Compounds in Hojicha Leaves Using Thermal Desorption-GC-QMS
MSTips No. 539
Roasted green tea (Hojicha) is a popular drink known for its rich aroma that comes from the roasting process. In recent years, its aroma compounds have also been expected to provide health benefits, and interest in evaluating these aroma compounds has been increasing. GC-MS is widely used to analyze aroma compounds. In this method, compounds are usually identified using commercial mass spectral databases (DBs), such as NIST. However, some detected compounds are not registered in these databases and are therefore treated as unknown compounds. In 2021, our company released an “Integrated Analysis1)” software that combines NIST DB searching of mass spectra obtained by the EI method with analysis of molecular ions in mass spectra obtained by the soft ionization (SI) method, enabling more reliable qualitative results. However, this analysis method is based on NIST DB searches, and the analysis of unknown compounds still remained a major challenge. To address this issue, we developed msFineAnalysis IQ Ver. 3, which includes a structure estimation method based on deep learning-assisted mass spectrum prediction2) (AI Structure Analysis). (MSTips No. 535)
In this study aroma compounds in Hojicha leaves were analyzed using thermal desorption (TD)-GC-MS. The data were then analyzed using msFineAnalysis IQ Ver.3, and the results of the integrated analysis are reported here.