Analyzing an Off-flavor Component of Adhesive using Group Analysis Function of msFineAnalysis AI
Introduction
Electron ionization (EI) is one of the most popular ionization methods used in gas chromatography-mass spectrometry (GC-MS). Consequently, compounds are typically identified by a mass spectral database search using EI mass spectra. Because molecular ions are often weak or absent in 70 eV EI mass spectra, identification of unknowns can be difficult by EI alone. In these cases, soft ionization (SI) can be very helpful for producing and identifying molecular ions. Recently, JEOL began developing an integrated qualitative analysis workflow that automatically combines and interprets the information from EI and SI data1). And then in 2018, we introduced our integrated qualitative analysis software "msFineAnalysis" which uses both EI and SI data to improve compound identification for GC-MS applications. Despite the fact that msFineAnalysis was automatically able to determine the molecular formula and partial structure information from EI fragment ion formulas, the actual structural formulas still required manual analysis using chemical compositions. To address this, we then developed an automated structure analysis software package entitled "msFineAnalysis AI" which uses artificial intelligence (AI) to predict EI mass spectra from chemical structures2).
The msFineAnalysis AI software has a Group analysis function that enables easy extraction of specific compounds. In MSTips No. 417, we introduced an overview of group analysis function and example of its application for vinyl acetate resin samples. The group analysis function includes a list of characteristic fragment ions and neutral losses as described in MSTips No. 417, as well as an "additive list" containing major additives for polymeric materials and an "off-flavor list" containing off-flavor components. In this MSTips, we will introduce off-flavor compounds analysis results using this group analysis function with "off-flavor list".