Analytical Instrument Documents

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.

In this MSTips, we report a case study of AI Structure Analysis of oyster aroma compounds using HS-SPME-GC-QMS and msFineAnalysis IQ Ver.3. Molecular mass information obtained from the CI data was used to evaluate whether the structure reported for oyster alcohol, 1,5-octadien-3-ol, could be proposed as a candidate structure by AI Structure Analysis.

To address the challenges associated with manual structural elucidation using GC-QMS data, we developed msFineAnalysis IQ, which incorporates a structural elucidation approach based on deep learning-assisted mass spectrum prediction (AI Structure Analysis). Accordingly, the product name was changed from msFineAnalysis iQ to msFineAnalysis IQ to reflect the incorporation of AI technology. This application note introduces the AI Structure Analysis function in msFineAnalysis IQ.

msFineAnalysis iQ is automated qualitative analysis software for JEOL JMS-Q1600GC and JMS-TQ4000GC gas chromatograph-quadrupole mass spectrometers that combines EI mass spectral library database (DB) searching, retention index (RI), automatic molecular ion confirmation using soft ionization (SI), and isotopic pattern analysis on the molecular ion for a new type of qualitative analysis called "integrated qualitative analysis".

In this MSTips, thermal desorption GC/MS measurements of a commercial antibacterial lunch box product are performed and the integrated qualitative analysis results are reported using msFineAnalysis iQ.

In this MSTips, GC/MS measurements of water-based inks for commercial inkjet printers are performed, and the results of integrated qualitative analysis of the obtained measurement data using msFineAnalysis iQ are reported.

msFineAnalysis iQ uses not only library DB search but also multiple identification functions such as retention index and isotope matching, so highly accurate qualitative analysis is possible.

JEOL has developed msFineAnalysis software that integrates both EI and soft ionization data with library search, exact mass, and isotope data.