JEOL Resources

Analysis of Contaminants in Low Viscosity Solvents for Electrolytes in Liquid-LIB by GC-TOFMS

Fri, 10 Jul 2026 06:40:45 GMT

MSTips No. 473

Introduction

The electrolyte in a lithium-ion battery (LIB) is made by dissolving the electrolyte in a liquid mixture of ethylene carbonate (EC) and various low-viscosity solvents. Producing a high purity electrolyte requires a high purity solvent and therefore it is important to have a good understanding of the composition of impurities in the solvent.JEOL's latest analytical software, msFineAnalysis AI, is designed for rapid analysis of GC-HRMS data acquired by both EI and SI, chemical formula determination, and chemical structure prediction. This application note reports a qualitative analysis of impurity components of dimethyl carbonate (DMC), which is commonly used as a solvent in electrolytes, as a case study of msFineAnalysis AI analysis.

Utilizing msFineAnalysis AI to Verify an Organic Synthetic Compound Structure Based on the Data Acquired by Gas Chromatography-High Resolution Mass Spectrometry and Nuclear Magnetic Resonance - Direct MS Probe Measurement

Fri, 10 Jul 2026 06:37:53 GMT

MSTips No. 475

General

Gas chromatography-high resolution mass spectrometry (GC-HRMS) combined with nuclear magnetic resonance spectroscopy (NMR) is widely used for identifying chemical compositions and structures of organic synthetic compounds.

If a target sample is a high boiling point compound, which does not pass through GC, direct MS measurement is more suitable than GC-MS. The JMS-T2000GC, a GC-HRMS system, supports three different direct MS probes: 1) DIP (Direct Insert Probe) to heat a gas capillary containing a sample; 2) DEP (Direct Exposure Probe) with a filament; and 3) FDP (Field Desorption Probe) designed for field desorption, a soft ionization method. msFineAnalysis AI, designed to predict chemical compositions and formula, is effective in analyzing results acquired by direct MS as well as GC-MS, to determine desired NMR measurement methods and analyze the resulting NMR data.

JEOL’s ROYALPROBE^TM HFX, an accessory for the JNM-ECZ600R NMR system, is capable of tuning on the HF side (¹H,¹⁹F) for single and double resonance, allowing the operator to select one desired for the experiment. Combined with the LF side (¹³C, etc.), the probe supports simultaneous tuning for triple resonance, rendering itself as a powerful tool to determine chemical structures of organic synthetic compounds made of C, H, and F.

In this work, we examined a high boiling point compound in a JMS-T2000GC using a DEP, EI (DEI: Desorption Electron Ionization), FD (Field Desorption), and msFineAnalysis AI, and analyzed the resulting data in a JNM-ECZ600R with ROYALPROBE^TM HFX to determine its chemical composition and structure.

Improving the Sensitivity of GC/FI Measurements with a New FI Emitter

Fri, 10 Jul 2026 06:34:12 GMT

MSTips No. 476

Introduction

For the field ionization (FI) method, a gas sample is ionized as its electrons move to the emitter (tunneling effect) in a high electric field. This is one of the soft ionization methods in which fragmentation is unlikely to occur. Even if molecular ions cannot be detected from a sample by the electron ionization (EI) method, the FI method can detect molecular ions and obtain molecular mass information, making it an effective ionization method for qualitative analysis.　The detection sensitivity of the FI method largely depends on the wire configured in the emitter and the form of the whiskers created on the wire surface. We have developed a new emitter with the wire and conditions for creating whiskers optimized for the FI method in order to improve detection sensitivity. The effectiveness of this emitter is reported below by comparison with conventional emitters.

Qualitative and Quantitative Analysis of Organic Acids in Urine by Gas Chromatography-High Resolution Mass Spectrometry with Hard Ionization and Soft Ionization

Fri, 10 Jul 2026 06:31:43 GMT

MSTips No. 477

Introduction

The test of urine organic acids is an essential component of the study of inherited metabolic diseases, such as inborn error of metabolism. Urine contains a variety of organic acids that forms through diverse sources, including normal and abnormal metabolism, drugs and drug metabolism, or even xenobiotics and dietary supplements. The gas chromatography - mass spectrometry (GC-MS), especially GC - single quadrupole MS(GC-QMS) is generally chosen for the analysis of urine organic acids. However, since GC-QMS lacks the ability to the accurate identification of organic acids in urine due to its complicated mixture especially when creating a new method, GC-high resolution MS (GC-HRMS) is a more qualified system instead.

JMS-T2000GC, a GC-HRMS system that incorporates a combination ion source of electron ionization (EI) and field ionization (FI), is capable of switching between the EI and FI modes without breaking the vacuum. The analysis of data acquired by the 2 ionization methods through msFineAnalysis AI software leads to the estimation of chemical structures as well as compositions, which is practical for the determination of compounds in organic acids.

In this work, the qualitative analysis of the chemical composition and structure of organic compounds in urine and the quantitative analysis of target organic acid using JMS-T2000GC with msFineAnalysis AI was executed.

Target analysis of msFineAnalysis AI Ver.2 ① Highly sensitive and rapid analysis of polymer additives

Thu, 09 Jul 2026 19:24:15 GMT

MSTips No. 478

Introduction

The unknown compounds structure analysis software “msFineAnalysis AI” can obtain highly accurate qualitative information by using integrated analysis that combines the EI (Electron Ionization) method with the SI (Soft Ionization) method. In addition, AI structural analysis can derive the structural formula of compounds not registered in the NIST library. Until now, it has been used for non-target analysis based on deconvolution peak detection, but Ver.2 has added a target analysis function that can determine the presence of specific compound with high sensitivity and speed.

This function detects peaks from extracted ion chromatograms (EICs) based on information such as the molecular formulas and mass spectra of pre-listed compounds. Furthermore, the detected peaks are judged using retention time (RT), retention index (RI), accurate mass analysis of molecular ions and fragment ions, isotope patterns, and mass spectrum similarity. For compounds not registered in the NIST library, the accuracy of judgment can be improved by AI structural analysis.

Target analysis of msFineAnalysis AI Ver.2 ② Polymer type estimation

Thu, 09 Jul 2026 19:21:32 GMT

MSTips No. 479

Introduction

The target analysis function of the unknown compounds structure analysis software "msFineAnalysis AI" Ver.2 detects peaks from extracted ion chromatograms (EICs) based on information such as the molecular formulas and mass spectra of pre-listed components. In the previous MSTips478, we introduced an application using the software preset target list "Polymer additives."

These target lists can be edited by the user, and new ones can be created for different purposes. In this MSTips we will introduce an application of polymer type estimation using the major pyrolysis products of polymers ¹⁾. Figure 1 shows a target list for this application. No. 001 1,20-heneicosadiene of polyethylene (PE) and No. 004 2-Phenethyl-4-phenylpent-4-enenitrile of acrylonitrile butadiene styrene (ABS) are not registered in the NIST library, but by registering the measurement results in advance in the NIST user library, it becomes possible to judge using mass spectrum similarity. Furthermore, by specifying a high-intensity fragment ion instead of a molecular ion as the extracted ion, it possible more sensitive peak detection.

Analysis of recycled PET products by Pyrolysis-GC-TOFMS

Thu, 09 Jul 2026 19:17:59 GMT

MSTips No. 480

Introduction

The Circular economy is a global initiative that aims to realize a sustainable society by reducing the consumption of natural resources and maximizing the use of existing resources. Polymer (plastic) recycling is an important technology for achieving this. For example, many PET (polyethylene terephthalate) bottles are reused as PET bottles through horizontal recycling, but some are used for different products through cascade recycling (=downcycling). In addition, upcycling to use them in higher value products is also actively carried out. In these recycling process, evaluation of materials and products is important for stable quality, and Pyrolysis-GC-MS is commonly used as an analytical method.

In this MSTips, we will introduce an application of recycled PET products analysis using the high-performance gas chromatograph time-of-flight mass spectrometer "JMS-T2000GC" and unknown compounds structure analysis software "msFineAnalysis AI".

Multifaceted analysis of styrene butadiene rubber (SBR) product using FD and Pyrolysis-GC-MS method of JMS-T2000GC

Thu, 09 Jul 2026 19:15:34 GMT

MSTips No. 481

Introduction

SBR is a synthetic rubber made from a copolymer of styrene and 1,3-butadiene. It is used in many products, such as automobile tires, because it is easy to process and can be supplied at a low cost and of high quality. When used as a product, it is common to blend it with other polymers and add additives to improve physical properties and vulcanization speed.

In this MSTips, we will introduce an application of SBR analysis using FD and Pyrolysis-GC-MS method of the JMS-T2000GC. In the FD method, the sample is applied to the emitter and directly introduced into the ion source, and then detected by soft ionization. It is possible to detect molecular ions peak in less than one minute. When measuring polymers such as SBR, a complex mass spectrum containing multiple peaks from oligomers is obtained. Even in this case, qualitative information can be easily obtained by KMD analysis. The main component styrene-butadiene copolymer can be visually evaluated the molecular weight distribution due to the difference of end group and degree of polymerization, and other ion peaks can be qualitatively analyzed by composition estimation. Although it is difficult to obtain the structural formula using the FD method alone, it is possible to obtain it efficiently using the Pyrolysis-GC-MS method in combination. Furthermore, these two methods can complement the range of measurable mass (= boiling point), making multifaceted analysis possible.

Single-column analysis of mold odorants and trihalomethanes using nitrogen carrier gas

Thu, 09 Jul 2026 19:12:14 GMT

MSTips No. 482

1. Introduction

Musty odor-causing substances, produced by phytoplankton called cyanobacteria, and trihalomethanes (THMs), produced by the reaction of chlorine injected into the water purification process at water treatment plants with various organic substances in the water, are always closely monitored as indicators of health risks and quality degradation in water quality analysis.

In this report, we have investigated a method for measuring both musty odor compounds and trihalomethanes using the SPME-GC-MS method with nitrogen carrier gas and the single column. As a result of our investigation, we have found that it is possible to detect both substances with sufficient sensitivity and reproducibility at a concentration of 1/10 of the water quality standard, and we report this here.

Dual column analysis of VOCs, haloacetic acids, and phenols using nitrogen carrier gas

Thu, 09 Jul 2026 19:09:59 GMT

MSTips No. 483

1.Introduction

In a previous report, an application was presented that utilizes a dual-column configuration, connecting two types of GC column to MS. This configuration was developed with the objective of enhancing work efficiency. While the dual column connection eliminates the need for column switching, it also increases the carrier gas flow rate, which can lead to a reduction in sensitivity. The use of helium as the carrier gas mitigates this decline, while the employment of alternative gases can result in a substantial reduction in sensitivity.
In this study, we utilized nitrogen as an alternative carrier gas and concurrently connected a column for VOCs and a column for haloacetic acids and phenols. We then proceeded to assess the applicability of this approach in water quality analysis. The evaluation was based on performance indicators such as detection sensitivity, calibration curve linearity, and reproducibility.