With more than 50 years of innovation in mass spectrometry, JEOL is once again pushing science a step further with its introduction of msFineAnalysis AI, an artificial intelligence-powered software designed to automatically perform qualitative GC-MS analysis.

msFineAnalysis AI offers a new structure analysis tool for unknowns that is specifically designed for the JEOL JMS-T2000GC “AccuTOF GC-Alpha.” This next-generation software adds this structure analysis capability to the automatic qualitative analysis functionality that was already available with its previous generation msFineAnalysis.

This software’s integrated analysis combines GC/EI high-resolution data, GC/soft ionization high-resolution data, and structure analysis using two AIs. These advanced AI technologies allow msFineAnalysis AI to provide a unique automatic structure analysis capability that was not previously available for GC-MS qualitative analysis.

Currently available GC-MS databases contain mass spectra for less than one million chemical compounds, a tiny fraction of the possible chemical structures. Prior to the development of JEOL’s new software, the identification of compounds that do not have entries in the mass spectral databases required a skilled chemist with significant knowledge, experience, and time.

In this AI-assisted workflow, the deconvolution of GC-MS data into mass spectrum, library search, molecular ion search, accurate mass analysis, isotope pattern matching, and structural analysis can all happen within minutes.

This newly developed automated structural analysis software incorporates two different structure analysis tools: an in-silico database consisting of AI-generated EI mass spectra for the 100 million structures in the PubChem database, and a support AI that predicts the presence and absence of common substructures.

“Computer-aided determination of chemical structures from EI mass spectra and the reverse — prediction of EI mass spectra from chemical structures — has been a goal since the 1960s. This goal is finally achieved with JEOL’s development of msFineAnalysis AI,” said applications scientist Dr. Chip Cody, who is particularly excited about what this software means for the scientific community as a whole.

msFineAnalysis AI is available exclusively on JEOL’s 6th-generation high-resolution time-of-flight mass spectrometer (HRTOFMS), the AccuTOF GC-Alpha. This AI-powered software combined with increased mass resolving power (R=30,000), improved mass accuracy (≤ 1ppm), and multiple soft ionization sources, makes the GC Alpha an excellent choice for mass spectrometry labs exploring a variety of applications.

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