JEOL USA offers AI-powered mass spectral analysis

March 29, 2023

msFineAnalysis AI is an artificial intelligence-powered software designed to automatically perform qualitative GC-MS analysis (Courtesy JEOL)
msFineAnalysis AI is an artificial intelligence-powered software designed to automatically perform qualitative GC-MS analysis (Courtesy JEOL)

JEOL USA Inc, headquartered in Peabody, Massachusetts, USA, a wholly-owned subsidiary of JEOL Ltd. Japan, has introduced 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 software adds this structure analysis capability to the automatic qualitative analysis functionality that was already available with the previous software iteration.

This software’s integrated analysis combines GC/EI high resolution data, GC/soft ionisation 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.

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Most commonly available GC-MS databases contain mass spectra for less than one million chemical compounds, a small fraction of the possible chemical structures. JEOL developed its software in an effort to identify compounds that do not have entries in the mass spectral databases and which previously would have required a skilled chemist with significant knowledge, experience, and time.

In the new AI-assisted workflow, deconvolution of GC-MS data into mass spectrum, library search, molecular ion search, accurate mass analysis, isotope pattern matching, and structural analysis can reportedly take place within a few minutes.

The 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,” stated Dr Chip Cody, Applications Scientist. “This goal is finally achieved with JEOL’s development of msFineAnalysis AI.”

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 combines with a mass resolving power of R=30,000, improved mass accuracy (≤ 1ppm), and multiple soft ionisation sources for use in mass spectrometry labs exploring a variety of applications.

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