JEOL has developed a new software package, msFineAnalysis, to enhance qualitative analysis of compounds using high-resolution GC-mass spectrometry. The new software takes qualitative GC-MS analysis to a whole new level with the JEOL AccuTOF-GCx PLUS mass spectrometer. msFineAnalysis integrates the information from multiple ionization techniques with database search, exact mass, and isotope data. The report compares the spectral matches from a NIST or NIST-formatted mass spectral database search with elemental composition information from soft-ionization exact-mass data analysis. msFineAnalysis ensures accurate qualitative results, reduces the possibility of false positive identifications, and selects the correct components from multiple candidates with similar database search scores but with different compositions.
For unknown components not registered in the mass spectral databases, the program determines the elemental composition for the intact molecule by using the soft ionization data obtained with the mass spectrometer. Elemental compositions are reported for fragment ions in the electron ionization (EI) data. If both GC / EI data and the corresponding GC / soft ionization method data are available, all five qualitative analysis processes are automatically performed on the peaks detected on the chromatogram.
The 4th generation AccuTOF-GCx-plus high-resolution mass spectrometer offers three optional soft‐ionization techniques including photo ionization (PI), chemical ionization (CI), and field ionization (FI), as well as the standard electron ionization (EI) source. Switching between EI and PI can be done without changing the ion source. Likewise, the EI/FI/FD combination ion source allows for GC/EI, GC/FI, and FD analysis without requiring a source change.
The AccuTOF-GCx-plus supports several software methods and tools to simplify the analysis of GC/HRMS and GCxGC/HRMS data sets from complex mixtures such as crude oil and environmental contaminants. msFine Analysis simplifies and streamlines the task of interpreting GC/HRMS qualitative analysis results by combining all the available information into a unified report.