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msFineAnalysis iQ brochure

Tue, 05 May 2026 15:14:17 GMT

Auto-analysis software for data acquired by electron ionization/soft ionization

msFineAnalysis iQ is automated qualitative analysis software for JEOL JMS-Q1600GC and JMS-TQ4000GC gas chromatograph-quadrupole mass spectrometers that combines EI mass spectral library database (DB) searching, retention index (RI), automatic molecular ion confirmation using soft ionization (SI), and isotopic pattern analysis on the molecular ion for a new type of qualitative analysis called "integrated qualitative analysis".

JEOL's soft ionization technologies (PI, CI, & Low-energy EI) and the latest automated qualitative analysis system off ers new GC-MS qualitative solution that is simple, rapid, and accurate!

GC-MS Analysis of Trace Volatiles from Two Polymer Samples

Thu, 10 Jul 2025 11:43:54 GMT

Summary

Headspace solid-phase microextraction (SPME) was used to trap and concentrate trace volatiles from two polymer samples for analysis by combined gas chromatography/mass spectrometry (GC-MS) using the HTA 2800T combination autosampler and the JEOL UltraQuad™ SQ-Zeta single quadrupole GC-MS system.

Introduction

Two polymer samples from canine training aid delivery materials were submitted for analysis by headspace GC-MS. One sample (blue polymer) contained an unknown compound that was causing a strong reaction from the dogs. The other sample (black polymer) was believed to be free of any significant odor and was proposed as a substitute for the troublesome material.

Because regular headspace GC-MS did not detect a significant difference between the samples, the autosampler was reconfigured to operate in headspace SPME mode. The combination of headspace SPME and the excellent trace sensitivity of the UltraQuad™ SQ-Zeta single quadrupole GC-MS system successfully detected low levels of a pungent odor compound that was unique to the blue polymer.

Experimental

Hardware

Sample analysis was carried out using a JEOL JMS-Q1600 UltraQuad™ SQ-Zeta single quadrupole mass spectrometer equipped with an Agilent 8890 gas chromatograph and an HTA 2800T All-in-one combination liquid, headspace, and SPME GC autosampler. The autosampler was configured to operate in headspace SPME mode with a Supelco 50/30mm DVB/Carboxen/PDMS Stableflex SPME fiber assembly.

Sampling

Approximately 1 cm segments of each polymer were placed in 20 mL headspace vials and volatiles were collected on the SPME fiber for 10 minutes at room temperature and again at 50°C. Three replicate measurements were made for each of the two samples.

Following the analysis, one microliter of an alkane retention index standard was injected at a split ratio of 20:1 and otherwise measured under the same conditions.

GC Conditions

Column	ZB5-MSplus
Length	30m
Film	0.25 m
Diameter	250 m
Inlet	250° C
Injector	Splitless
Flow	1.2 mL/min (constant flow)

Oven	Rate (°C /min)	Temp.(°C)	Hold (min)
Initial		50	3
Step 1	20	320	2

Mass spectrometer

Solvent delay	4 min.
Start m/z	35
End m/z	400
Cycle time	300 ms
Step size	1
End time	18.5 min

Data analysis

Software: JEOL msFineAnalysis iQ
Database search: NIST mainlib, replib, Wiley main, and Wiley flavors and fragrances databases
Variance analysis (3 replicates each sample) with alkane retention index standard

Results

The msFineAnalysis iQ software carried out chromatographic deconvolution and alignment and peak detection for all replicates. Database search results were integrated with elemental composition determinations for all peaks and filtered by retention index. Statistical analysis (Figure 1) revealed the number of components that are common between samples and that differ between Sample A (black polymer) and Sample B (blue polymer).

Total	A only	A > B	A = B	B > A	B only	Others
2,360	45	12	99	22	72	2,110

Figure 1. Variance analysis showing differences between the two polymer samples.

The tabular results provide an overview of the chemical differences. Compounds that are more abundant in Sample A are highlighted in blue, and those that are more abundant in Sample B are highlighted in red.

An early-eluting peak that was only present in Sample B was identified (Figures 2 and 3) as Pivalic Acid (2,2-dimethyl propanoic acid), a compound with a pungent, unpleasant odor. This is believed to be the major compound responsible for the trace odor in the blue polymer.

Figure 2. Tabular results with the entry for pivalic acid highlighted.

Figure 3. Differences displayed by class showing the pivalic acid in Sample B.

Pivalic acid

Two other peaks were only detected in Sample B at retention times 10.12 minutes and 10.92 minutes with relative abundances greater than 5%. These were identified as 2,4,4-Trimethyl-3-(3-methylbutyl)-Cyclohex-2-enone (Figure 4) and 2,6-di-tert-butyl-p-benzoquinone respectively. The latter compound is an UV stabilizer and antioxidant.

Figure 4. Identification of the peak eluting at 10.12 minutes in Sample B

Conclusions

Headspace SPME sample introduction and GC-MS sample analysis using the JEOL JMS-Q1600GC UltraQuad™ SQ-Zeta detected traces of a pungent odor compound at trace levels in one of two polymer samples. msFineAnalysis iQ software revealed differences in the volatile compounds released by both polymers.

Identification of an Unexpected Contaminant Leaching from a Pipette Tip using Thermal Desorption and Pyrolysis Gas Chromatography-Mass Spectrometry

Mon, 12 Aug 2024 14:45:15 GMT

Introduction

GC-MS analysis of acetonitrile extracts of biological samples showed several contaminants, including large contaminant peaks identified as dodecyl acrylate (11.32 min) and squalene (16.40 min) that were even present in the solvent blank (Figure 1). Because an aliquot of acetonitrile taken directly from a glass container did not exhibit significant contamination, it was likely that the contaminant was leaching out of materials that may have come in contact with the samples and solvent. Glass autosampler vials and septa were ruled out as a source of contamination, leaving only one candidate: the filtered 100 mL polypropylene pipette tips used to deposit the samples into autosampler vials.

GC-QMS Application: Analysis of Additives in Commercial Antibacterial Sheets by Combination of Thermal Desorption GC/EI and PI and msFineAnalysis iQ

Sat, 29 Apr 2023 15:58:11 GMT

MSTips No. 387

Introduction

There are many plastic products around us, and they contain various additives according to their functionality. However, food-related plastic products have a direct impact on the human body and the environment, so the use of additives is restricted. Therefore, additive analysis is very important for purposes such as product quality control, cause investigation of molding defects and coloring, and market research in new product development.

A gas chromatograph-quadrupole mass spectrometer (GC-QMS) is widely used as a qualitative/quantitative analysis instrument for volatile compounds, and is very useful as a technique for additive analysis.

Usually, qualitative analysis by GC-QMS is generally performed by library database (DB) search in the measurement data of electron ionization (EI) method. However, when qualitative analysis is performed using only the similarity index search with the library spectrum, a plurality of significant candidates may be obtained depending on the compound, or an erroneous candidate may be selected as the identification results. In this case, it is effective to confirm molecular ions by soft ionization (SI) method including photoionization (PI) method. However, two types of measurement data, the EI method and the SI method, are obtained for one sample, making data analysis more complicated.

We have developed an integrated qualitative analysis software that can quickly and automatically analyze the two data automatically. It is called "msFineAnalysis iQ". In this MSTips, thermal desorption GC/MS measurements of a commercial antibacterial lunch box product are performed and the integrated qualitative analysis results are reported using msFineAnalysis iQ.

Experimental

As a sample, a commercial antibacterial sheet for lunch boxes (made of polypropylene) containing the natural antibacterial compound "mustard extract" as a food additive was used. A GC-QMS (JMS-Q1600GC UltraQuad™ SQ-Zeta, manufactured by JEOL Ltd.) was used for the measurement. A pyrolyzer (PY-3030D, manufactured by Frontier Laboratories) was used for sample pretreatment, and the temperature of the heating furnace was raised from 50°C to 360°C at a rate of 20°C per minute. Table 1 shows the detailed measurement conditions. The analysis was performed using msFineAnalysis iQ (manufactured by JEOL Ltd.), an integrated qualitative analysis software dedicated to GC-QMS.

JMS-Q1600GC UltraQuadTM SQ-Zeta

Table 1 Measurement condition

Results and Discussion

Figure 1 Total ion current chromatograms

Figure 1 shows the results of thermal desorption GC/MS measurement of commercial antibacterial sheets for lunch boxes. Figure 2 shows the mass spectrum of peak [010]. An ion with m/z 362, which is presumed to be a molecular ion, was clearly detected by the PI method, although the EI method showed a very small signal. Table 2 shows the integrated analysis result list (top 5 candidates) by msFineAnalysis iQ. From this result, the compound of peak [010] was estimated to be "Octicizer". This compound was presumed to be a plasticizer added to soften the polypropylene resin that is the base material of this sheet.

Furthermore, Figure 3 shows the mass spectrum of peak [002]. An ion with m/z 99, presumed to be a molecular ion, was detected by both the EI and PI methods. Table 3 shows the integrated analysis result list (top 5 candidates) by msFineAnalysis iQ. "Ally Isothiocyanate", which ranked first in the search results, obtained highly accurate estimation results comprehensively, including not only similarity index but also retention index and isotope matching. This ingredient is a typical "mustard extract". In addition, peak [020] is a compound with a relatively large molecular weight of the molecular ion m/z 662, and was presumed to be "Tris(2,4-di-tert-butylphenyl) phosphate". This compound is a typical antioxidant used in food grade resins. In addition, many additive compounds were detected, such as the typical antioxidant "BHT", the ultraviolet absorber "Tricaprylin", and the natural resin rosin "Abietic acid" and its related compounds.

Figure 2 Mass spectra of peak [010]

Table 2 Integrated qualitative analysis result of peak [010]

Figure 3 Mass spectra of peak [002]

Table 3 Integrated qualitative analysis result of peak [002]

Conclusion

In this report, an example of integrated analysis by msFineAnalysis iQ was reported for the purpose of qualitative analysis of various additive compounds in food plastic products. msFineAnalysis iQ uses not only library DB search but also multiple identification functions such as retention index and isotope matching, so highly accurate qualitative analysis is possible. This software is expected to improve qualitative accuracy and efficient analysis work in GC-QMS analysis.

GC-QMS Application: GC/EI and PI Integrated analysis of water-based inks using msFineAnalysis iQ

Sat, 29 Apr 2023 15:46:29 GMT

MSTips No. 395

Introduction

A gas chromatograph-quadrupole mass spectrometer (GC-QMS) is widely used as a qualitative/quantitative analysis device for volatile compounds, and is very useful as a technique for additive analysis.

Usually, qualitative analysis by GC-QMS is generally performed by library database (DB) search in the measurement data of electron ionization (EI) method. However, when qualitative analysis is performed using only the similarity index with the library spectrum, a plurality of significant candidates may be obtained depending on the compound, or an erroneous candidate may be selected as the identification result. Therefore, it is effective to confirm molecular ions by soft ionization (SI) method including photoionization (PI) method. In this case, two types of measurement data, the EI method and the SI method, are obtained for a single sample, making data analysis more complicated. Therefore, an integrated qualitative analysis software that can quickly and automatically analyze the two types of data is desired. This is the reason why we have developed msFineAnalysis iQ.

In this MSTips, GC/MS measurements of water-based inks for commercial inkjet printers are performed, and the results of integrated qualitative analysis of the obtained measurement data using msFineAnalysis iQ are reported.

Experimental

A water-based ink (magenta) for inkjet printers was used as the sample. A GC-QMS (JMS-Q1600GC UltraQuad™ SQ-Zeta, manufactured by JEOL Ltd.) was used for the measurement. 1 μL of the undiluted sample was injected into the GC, and the EI method and the PI method were used as ionization methods. Table 1 shows the detailed measurement conditions. The analysis was performed using msFineAnalysis iQ (manufactured by JEOL Ltd.), an integrated qualitative analysis software dedicated to GC-QMS.

JMS-Q1600GC UltraQuadTM SQ-Zeta

Table 1 Measurement condition

Results and Discussion

Figure 1 shows the GC/MS measurement results of water-based ink (magenta). The two peaks with early elution times were presumed to be water as solvent and isopropyl alcohol (IPA) as penetrant. Furthermore, a broad peak detected around 9 minutes retention time was presumed to be glycerin as a drying inhibitor. And then, ''Surfynol 104'', a type of surfactant intended for wetting/penetrating, foaming/defoaming functions in water-based ink, was also detected.

Figure 1 Total ion current chromatograms

Figure 2 shows the mass spectrum of the [ID:008] peak. A correlated mass spectrum was confirmed for both the EI method and the PI method. Table 2 shows the integrated analysis result list (top 5 candidates) by msFineAnalysis iQ. From this result, the compound of peak [ID:008] was estimated to be "Ethanol, 1-(2-butoxyethoxy)-". This compound was presumed to be a kind of solvent contained in water-based ink.

In addition, Figure 3 shows the EI mass spectrum of the peak [ID:009] and the result of isotope matching of the molecular ion (m/z 113) with "Caprolactam", which was the first hit in the library search. Table 3 shows the integrated analysis result list (top 5 candidates) by msFineAnalysis iQ. In the search results, highly accurate estimation results were obtained. This compound t was presumed to be “Caprolactam" which is a condensation monomer compound of water-soluble polyamide resin.

Figure 2 Mass spectra of peak [008]

Table 2 Integrated qualitative analysis result of peak [008]

Figure 3 Mass spectra of peak [009]

Table 3 Integrated qualitative analysis result of peak [009]

Conclusion

In this report, an example of integrated qualitative analysis by msFineAnalysis iQ was reported for the purpose of compositional analysis of major constituents in water-based ink. msFineAnalysis iQ uses not only library DB search but also multiple identification functions such as retention index and isotope matching, so highly accurate qualitative analysis is possible. This software is expected to improve qualitative accuracy and efficient analysis work in GC-QMS analysis.

GC-QMS Application: Differential analysis in two different types of water-based ink products using msFineAnalysis iQ

Sat, 29 Apr 2023 15:28:04 GMT

MSTips No. 396

Introduction

In this case, two types of measurement data, the EI method and the SI method, are obtained for a single sample, making data analysis more complicated. Therefore, an integrated qualitative analysis software that can quickly and automatically analyze the two types of data is desired. This is the reason why we have developed msFineAnalysis iQ.

In our previous report, MSTips No. 395, we reported an example of integrated qualitative analysis using msFineAnalysis iQ for major constituents in water-based ink. Furthermore, in this report, we report an example of difference analysis in two different types of water-based ink products.

Experimental

Two water-based inks for inkjet printers, magenta and cyan, were used as samples. A GC-QMS (JMS-Q1600GC UltraQuad™ SQ-Zeta, manufactured by JEOL Ltd.) was used for the measurement. 1 μL of the undiluted sample was injected into the GC, and the EI method and the PI method were used as ionization methods. Table 1 shows the detailed measurement conditions. Analysis was performed using the difference analysis function of msFineAnalysis iQ (manufactured by JEOL Ltd.), an integrated qualitative analysis software dedicated to GC-QMS.

JMS-Q1600GC UltraQuad™ SQ-Zeta

Table 1 Measurement condition

Result and Discussion

Figure 1 shows the GC/MS measurement results of water-based inks (magenta and cyan). The upper row is the total ion current chromatogram (TICC) of magenta and the lower row of cyan. For both aqueous inks, the two peaks with early elution times were presumed to be water as solvent and isopropyl alcohol (IPA) as penetrant. In addition, the broad peak detected around 9 minutes retention time was glycerin as a drying inhibitor. And then, ''Surfynol 104'', a type of surfactant intended for wetting/penetrating, foaming/defoaming functions in water-based ink, was also detected.

Figure 1 Total ion current chromatograms

Figure 2 shows TICC enlargements and volcano plots for retention times from 5 to 13 minutes obtained by the difference analysis function of msFineAnalysis iQ. A number of minute peaks were detected overlapping with the broad peak of glycerol at a retention time of around 9 minutes. Table 2 shows the integrated analysis result list. From these results, 11 kinds of compounds were qualitatively obtained through both samples.

A volcano plot is a scatter plot that can visualize characteristic compounds between samples, with the intensity ratio (Log2(B/A)) on the horizontal axis and the statistical reproducibility (-Log10(p-value) on the vertical axis ) respectively. This time, the left area of the volcano plot shows the compounds specifically included in cyan and the right area in magenta. The compounds specifically contained in each sample were caprolactam for magenta, and four compounds for cyan, including ID: 005 "Ethanol, 2,2'-oxybis- (diethylene glycol)".

Figure 3 shows the mass spectrum of the peak of [ID:007]. An ion of m/z 121, presumed to be a molecular ion, could be detected on both EI and PI mass spectra. Table 3 shows the integrated analysis result list (top 5 candidates) by msFineAnalysis iQ. From this result, the peak [ID:007] was presumed to be "Benzenamine, N-ethyl- ". This compound was presumed to be a kind of solvent contained in water-based ink.

Figure 2 Volcano plot of variance compound analysis result

Table 2 Integrated qualitative analysis result of peak

Figure 3 Mass spectra of peak [007]

Table 3 Integrated qualitative analysis result of peak [007]

Conclusion

In this report, we reported an example of difference analysis by msFineAnalysis iQ for major constituents in two colors (cyan and magenta) of water-based inks. msFineAnalysis iQ uses not only library DB search but also multiple identification functions such as retention index and isotope matching, so highly accurate qualitative analysis is possible. This software is expected to improve qualitative accuracy and efficient analysis work in GC-QMS analysis.

Analysis of Degraded Polymethyl Methacrylate by UV Irradiation - MSTips 324

Mon, 13 Dec 2021 12:02:49 GMT

MS Tips No. 324

Introduction

Polymers can be degraded by the effects of light, oxygen, heat, etc. so it is important to understand how the polymer structures change during degradation. Pyrolysis gas chromatograph quadrupole mass spectrometer (Py-GC-QMS) and matrix-assisted laser desorption/ionization time-of-flight mass spectrometer (MALDI-TOFMS) are powerful tools for analyzing polymeric materials.

Py-GC-QMS is a method that instantaneously heats a sample with a pyrolyzer and then analyzes the pyrolysis products by GC-MS. Since most of the pyrolysis products are related to monomers and dimers, this technique allows for easy identification of the polymer substructures which is useful for identifying changes to the polymer when degradation occurs. MALDI-TOFMS involves a soft ionization technique that can directly ionize and analyze the intact polymer molecules and often produces singly-charged ions even for high molecular weight compounds.

As a result, the m/z axis of the mass spectrum is equal to the mass of the ions, thus making it easy to interpret polymer distributions. Additionally, when MALDI is used with a high-resolution TOFMS, the accurate mass of each ion in the polymer series can be used to calculate their elemental compositions. Moreover, the molecular weight distribution of polymers can be calculated from the ion intensity distribution. In this work, we used Py-GC-QMS and high-resolution MALDI-TOFMS to evaluate the effects of UV irradiation on polymethyl methacrylate (PMMA).

To read more, please click below to download the application note.

Analysis of Coffee Aroma Compounds by Headspace Solid-Phase Microextraction (SPME) GC-MS with the JMS Q1500GC Master-Quad GC-MS System

Wed, 05 May 2021 12:15:14 GMT

Introduction

The composition of volatiles from freshly ground roasted coffee is complex, with hundreds of chemical compounds contributing to the aroma. Headspace solid-phase microextraction was used to sample volatiles from five different coffees for analysis by GC-MS. Chemometric analysis revealed specific differences between coffees from different origins and different preparations.

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Gas Analysis Brochure

Thu, 25 Jun 2020 08:44:35 GMT

Introduction

Gas analysis is important for numerous applications including, characterization of impurities in high-purity gases, semiconductor manufacturing, gases released during battery charge and discharge cycles or from biomass, combustion, pyrolysis of polymer materials, and nuclear reactors. JEOL mass spectrometers offer gas analysis solutions to match the needs of various processes and research fields.

For more information, download the brochure by clicking below.

msFineAnalysis Series Brochure

Fri, 12 Jun 2020 10:42:30 GMT

The msFineAnalysis series is an automatic qualitative analysis software that enables "integrated analysis" by combining the library database (DB) search using EI data and molecular weight confirmation using soft ionization data.

msFineAnalysis iQ is designed for low resolution integer mass data analysis, and msFineAnalysis is designed for high resolution exact mass data analysis. Each package improves analysis accuracy, shortens work hours, and improves work efficiency.

JEOL Resources

msFineAnalysis iQ brochure

Auto-analysis software for data acquired by electron ionization/soft ionization

GC-MS Analysis of Trace Volatiles from Two Polymer Samples

Summary

Introduction

Experimental

Hardware

Sampling

GC Conditions

Mass spectrometer

Data analysis

Results

Conclusions

Identification of an Unexpected Contaminant Leaching from a Pipette Tip using Thermal Desorption and Pyrolysis Gas Chromatography-Mass Spectrometry

Introduction

GC-QMS Application: Analysis of Additives in Commercial Antibacterial Sheets by Combination of Thermal Desorption GC/EI and PI and msFineAnalysis iQ

MSTips No. 387

Introduction

Experimental

Results and Discussion

Conclusion

GC-QMS Application: GC/EI and PI Integrated analysis of water-based inks using msFineAnalysis iQ

MSTips No. 395

Introduction

Experimental

Results and Discussion

Conclusion

GC-QMS Application: Differential analysis in two different types of water-based ink products using msFineAnalysis iQ

MSTips No. 396

Introduction

Experimental

Result and Discussion

Conclusion

Analysis of Degraded Polymethyl Methacrylate by UV Irradiation - MSTips 324

MS Tips No. 324

Introduction

To read more, please click below to download the application note.

Analysis of Coffee Aroma Compounds by Headspace Solid-Phase Microextraction (SPME) GC-MS with the JMS Q1500GC Master-Quad GC-MS System

Introduction

Please Click below to Download.

Gas Analysis Brochure

Introduction

For more information, download the brochure by clicking below.

msFineAnalysis Series Brochure

Please click below to download the brochure