Analytical Instrument Documents

JEOL developed msFineAnalysis as qualitative analysis software for our gas chromatograph time of flight mass spectrometer (GC-TOFMS). We implemented deconvolution detection, variance component analysis, and other features in the software through updates. We have recently developed a new version of the series called msFineAnalysis AI. msFineAnalysis AI is equipped with a structural analysis method using artificial intelligence (AI), called "AI structural analysis." AI structural analysis enables the identification of molecular formulas as well as structural formulas of compounds that are not registered in the NIST 20 library (unknown compounds).

Automatic structure analysis software for data acquired by electron ionization and soft ionization Designed specifically for GC-HRTOFMS: AccuTOF™ GC-Alpha

In this work we used msFineAnalysis to compare Vinyl Acetate Resins that were measured by using Pyrolysis (Py)-GC-MS.

As polymer materials have become more complex and diverse, the details of their chemical composition have become more critical for the end users. This knowledge allows manufacturers and users to understand the effects of incorporating these polymer materials into their products. Additionally, it is critical to also have tools that can quickly compare two-samples to each other like conventional materials versus alternative materials, new products versus old products, and good products versus defective products.

Gas chromatography combined with high-resolution time-of-flight mass spectrometry (GC-HRTOFMS) is a powerful tool for the analysis of complex mixtures. The AccuTOF GC-Alpha (JMS-T2000GC) mass spectrom-eter is fast, accurate and sensitive with high mass-resolving power and high mass accuracy.

Non-targeted analysis of complex mixtures by GC-HRMS should make use of all of the available data to identify unknowns. An automated data analysis software package combining chromatographic deconvolution with integrated analysis of high-resolution mass spectra for electron ionization (EI) and soft ionization measurements is applied to the identification of trace impurities in a fine chemical (triphenylphosphine).

In this work, we introduce the msFineAnalysis software and use it to automatically combine data acquired by GC/EI and GC/soft ionization for the qualitative analysis of compounds produced by the pyrolysis of a vinyl acetate resin.

Fatty acid methyl esters (FAMEs) are crucial for determining the fat content in food. Being environmentally friendly, they are also increasingly used as bio-diesel fuels. Many of the FAMEs are unsaturated with double bonds in the alkyl chains. As the number of double bonds increases (more unsaturation), the EI measurements tend to lack molecular ions. In this work, we measured a standard sample containing multiple FAMEs using EI and FI to detect their molecular ions. The resulting data was further examined by using msFineAnalysis to produce an integrated report for these compounds in which the library database search was combined with the molecular ion exact mass analysis to produce a qualitative identification of these compounds.

Electron ionization (EI) is a hard ionization method that is commonly used with gas chromatography mass spectrometry (GC-MS). The mass spectral fragmentation patterns produced by EI are used for library database searches to identify compounds. Conversely, soft ionization methods like field ionization (FI) tend to produce clear molecular ions with minimal fragmentation. When high-resolution MS is used with these ionization techniques, the accurate masses for the fragment ions produced by EI and the molecular ions produced by soft ionization provide an additional dimension of information for the analytes. Combining the exact mass information with the results of conventional library search can enhance the accuracy of identification compared to the use of library search alone.  In this work, we introduce the msFineAnalysis software and use it to automatically combine data acquired by GC/EI and GC/soft ionization for the qualitative analysis of coffee headspace.

In 2018, msFineAnalysis Ver.1 software was released in which data acquired by EI, soft ionization, and accurate mass measurements were automatically integrated to generate a qualitative report for samples measured by these techniques with GC-MS. Recently, msFineAnalysis Ver.2 was introduced as an enhanced version with additional features. In this work, we will describe the changes in Ver.2, which now includes chromatographic deconvolution, and present applications using the new features.