For an unknown compound that is not registered in a library database (▼), the conventional msFineAnalysis algorithms automatically suggest a molecular formula. To take it a step further, msFineAnalysis AI enables automatic prediction of structures for all detected components.
The time required for structure analysis was compared for the compounds observed in an acrylic resin measured by Py-GC-TOFMS and were not registered in the NIST library database.
Even an analyst with more than 30 years mass spectrometry experience required approximately 2 hours for structure analysis of 4 components, which is 30 minutes per component. On the other hand, AI structure analysis completed 100 components in less than 7 minutes, which is 4 seconds per component.
AI structure analysis score (similarity) between the structural formula estimated by a skilled analyst and the correct structural formula, indicating that the structural formula is predicted with good similarity.
Automatic Structure Analysis Using Two AIs:
Stable structure analysis without the need for an online envir onment
msFineAnalysis AI offers an automated structure analysis function.
Based on the structural formula information of more than 100 million organic compounds recognized in the world and calculations using two newly developed AI models, it provides candidate structural formulas even for components that are not registered in the library database.
The NIST20 library database is used by the Main AI employed in AI structure analysis for learning and evaluation.
The prediction accuracy tests confirmed that the correct structure was in the top 1% for 73% of the compounds, and in the top 10% for 93% of the compounds.
Subsequently, 6 known compounds that were not registered in the NIST20 library database were analyzed, and the correct structure was ranked highest for three compounds. For the remaining compounds, the top structures listed in the structure analysis results all shared similar features with the correct formula.
The AI structure analysis results for an acrylic resin measured by Py-GC-HRTOFMS are shown below. For the 20 compounds that had structures that could not be confirmed with the NIST20 library database, AI structure analysis was performed after determining their molecular formula through integrated analysis.
All of these compounds had structures that included methyl esters (reflecting the acrylic resin monomer structure) shown for the higher ranked possibilities. This information allowed us to estimate that all of the compounds targeted for structure analysis are acrylic resin thermal decomposition products.