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GC, MS and GC-MS Analytical Methods: Opportunities and Challenges (Third Edition)

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A special issue of Chemosensors (ISSN 2227-9040). This special issue belongs to the section "Analytical Methods, Instrumentation and Miniaturization".

Deadline for manuscript submissions: 30 June 2025 | Viewed by 4041

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Special Issue Editors

Dr. María José Aliaño-González

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Guest Editor

1. Department of Analytical Chemistry, University of Cádiz, 11510 Puerto Real, Spain
2. Mediterranean Institute for Agriculture, Environment and Development, University of Algarve, 8005-139 Faro, Portugal
Interests: agrifood resources; forensic chemistry; adulterations; fire analysis; environmental analysis; circular economy; bioactive compounds; chromatography; spectrophotometry; ion mobility spectrometry
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Dr. Bruno Medronho

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Guest Editor

1. MED—Mediterranean Institute for Agriculture, Environment and Development, Faculty of Sciences and Technology, University of Algarve, Campus de Gambelas, Ed. 8, 8005-139 Faro, Portugal
2. FSCN, Surface and Colloid Engineering, Mid Sweden University, SE-851 70 Sundsvall, Sweden
Interests: rheology; biopolymers; biomaterials; colloids; lignocellulose; polyphenol dissolution and extraction
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Gas chromatography (GC) is an analytical technique that has been used to separate volatile components from incredibly complex and varied matrices (smoke, fuel spills, etc.), enabling their subsequent identification and/or quantification. GC has been coupled to multiple detectors, such as mass spectrometers (MSs), which provide significantly high sensitivity (in the ppb range) for the analysis performed and for the exact identification of previously separated components. Recently, some researchers have started to use MSs as chemosensors, in which each fragment ion (m/z ratio) acts as a sensor and its abundance is equivalent to the signal of this sensor, providing the characteristic total profile of each sample, like a fingerprint; this allows the resolution of an analytical problem without the identification of the compounds. This trend has also been observed among other GC-coupled detectors, such as ion mobility spectroscopy or even UV–Vis spectroscopy.

This Special Issue, "GC, MS and GC-MS Analytical Methods: Opportunities and Challenges (Third Edition)", aims to provide a forum for the latest research on the application of gas chromatography and/or mass spectrometry as chemosensors for analytical purposes. Both review articles and research papers are welcome.

Dr. María José Aliaño-González
Dr. Bruno Medronho
Guest Editors

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Keywords

gas chromatography
mass spectrometry
volatile compounds
total profile
chemosensors
fingerprint
analytical chemistry
complex matrix

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Published Papers (7 papers)

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Research

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13 pages, 3209 KiB

Open AccessArticle

Volatile Organic Components and MS-e-nose Profiles of Indonesian and Malaysian Palm Sugars from Different Plant Origins

by Aldia Katherinatama, Yonathan Asikin, Ryo Amano, Siti Hajar-Azhari, David Yudianto, Dhina Aprilia Nurani Widyahapsari, I Wayan Rai Widarta, Kensaku Takara and Koji Wada

Chemosensors 2025, 13(5), 155; https://doi.org/10.3390/chemosensors13050155 - 22 Apr 2025

Viewed by 138

Abstract

The volatile profiles of palm sugar, a traditional sweetener used in Southeast Asia, vary according to its geographic and botanical origin. This study investigated the volatile organic components (VOCs) of Indonesian and Malaysian palm sugars derived from Arenga pinnata, Nypa fruticans, and Cocos nucifera using solid-phase microextraction-GC-MS and MS-e-nose analyses. A total of 42 compounds were detected, including 12 Maillard reaction products, 10 esters, 8 alcohols, 5 ketones, 3 carboxylic acids, 3 phenols, and 1 aldehyde. The Indonesian palm (West Java) and nipa (Central Java) sugars contained VOCs of 39.45 and 38.49 µg/100 g palm sugar, respectively, whereas the Balinese palm and Malaysian coconut sugars contained significantly lower volatiles (18.56 and 11.41 µg/100 g, respectively). Hierarchical clustering and principal component analysis (PCA) revealed diverse composition profiles, with palm-derived sugars rich in pyrazines, nipa sugars dominated by carboxylic acids, and coconut sugars characterized by alcohols such as [R,R]-2,3-butanediol. PCA of the MS-e-nose analysis confirmed these variations, with PAR scaling enhancing their differentiation and providing valuable loading plots, including ion masses m/z 43 and 45 (hydrocarbons or carboxylic acids), m/z 60 (acetic acid), and m/z 108 (dimethyl-pyrazines). These findings highlight the influence of geography and plant origin on palm sugar VOCs, which may affect their sensory attributes. Full article

(This article belongs to the Special Issue GC, MS and GC-MS Analytical Methods: Opportunities and Challenges (Third Edition))

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17 pages, 6261 KiB

Open AccessArticle

Pushing Peak Shapes to Perfection by High-Temperature Focus GC-IMS

by Lukas Bodenbender, Sascha Rohn and Philipp Weller

Chemosensors 2025, 13(4), 131; https://doi.org/10.3390/chemosensors13040131 - 4 Apr 2025

Viewed by 380

Abstract

Gas chromatography–ion mobility spectrometry (GC-IMS) is a powerful technique in the field of food and flavor analysis specifically, as well as for the determination of volatile organic compounds (VOCs) in general. It offers high sensitivity and selectivity, combined with a robust design. Sample preparation is typically not required, and operating principles under ambient conditions facilitate routine analysis and usage at points of care. As of now, a plethora of applications of GC-IMS exist in the fields of food analysis, primarily for determining flavors and evaluating the authenticity of food. However, the general issue of peak tailing has, so far, not been addressed in IMS. Typical drift tube applications (DTIMS) are designed with emphasis to high detection sensitivities and feature large void volumes. This study aimed to develop an optimized IMS instrument design (“focus IMS”) which allows for signal mapping of eluting compounds. Due to an optimized flow architecture of sample and drift gases, in combination with an increased drift tube temperature, peak tailing is decreased significantly. In this study, the influence of drift gas flow and IMS cell temperature on the peak shape of several relevant allergenic terpenes was investigated. The peak quality optimization of DTIMS approaches for especially high-boiling substances facilitates the analysis of complex matrices, such as cosmetics, Citrus peel, and essence oils, as well as terpenes and terpenoids in general. Full article

(This article belongs to the Special Issue GC, MS and GC-MS Analytical Methods: Opportunities and Challenges (Third Edition))

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16 pages, 766 KiB

Open AccessArticle

Analysis of Parabens and Bisphenol A in Female Hair via LC-MS/MS and Its Application to a Biomonitoring Study in Southern Brazil

by Giovana Piva Peteffi, Cloé Dagnese Loredo, Camila Favretto de Souza, Roberta Zilles Hahn, Amanda Pacheco Bondan and Rafael Linden

Chemosensors 2025, 13(4), 118; https://doi.org/10.3390/chemosensors13040118 - 22 Mar 2025

Viewed by 418

Abstract

Parabens (PBs) and bisphenols are endocrine disruptors (EDs) widely used in everyday products and associated with health issues, such as reproductive disorders, breast cancer, obesity, hypertension, and asthma. Hair has been proposed as an alternative matrix due to its ability to reflect prolonged exposure while being less affected by short-term fluctuations. This study developed a rapid and sensitive analytical method for the determination of PBs (butylparaben, methylparaben, ethylparaben, and propylparaben) and bisphenol A in hair samples using liquid chromatography-tandem mass spectrometry (LC-MS/MS). Hair sample preparation included acid hydrolysis, extraction with ethyl acetate, and derivatization with dansyl chloride. The chromatographic run time was 5.50 min. The method presented acceptable precision (CV < 9.09%) and accuracy (100.71–108.58%), meeting validation guidelines. The validated method was applied to hair samples from 101 volunteers, demonstrating its reliability as a biomonitoring tool for assessing long-term exposure to PBs and bisphenol A in human populations. Full article

(This article belongs to the Special Issue GC, MS and GC-MS Analytical Methods: Opportunities and Challenges (Third Edition))

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11 pages, 1464 KiB

Open AccessArticle

GC-MS Analysis with In Situ Derivatization for Managing Toxic Oxidative Hair Dye Ingredients in Hair Products

by Geon Park, Won-Young Cho, Jisu Park, Yujin Jeong, Jihwan Kim, Hyo Joon Park, Kyung Hyun Min and Wonwoong Lee

Chemosensors 2025, 13(3), 94; https://doi.org/10.3390/chemosensors13030094 - 6 Mar 2025

Viewed by 519

Abstract

Hair care products that have oxidative hair dye ingredients have been widely used to permanently change hair color for the characteristic and younger appearance of people and/or their companion animals. In the European Union and the Republic of Korea, these ingredients have been carefully used or prohibited for cosmetic products according to their genotoxic potential. There is a growing demand for reliable quantification methods to monitor oxidative hair dye ingredients in hair care products. However, accurately quantifying oxidative dyes in cosmetic samples is challenging due to their high reactivity and chemical instability under both basic and ambient conditions. For this reason, for the quantification methods, elaborate sample preparation procedures should be accompanied by chemical derivatization to avoid chemical reactions between hair dye ingredients, before instrumental analysis. Therefore, this study utilized a gas chromatography–mass spectrometry (GC-MS) method combined with in situ chemical derivatization to quantify 26 oxidative hair dye ingredients in hair care products. In situ derivatization using acetic anhydride provided the characteristic [M-CH₂CO]⁺ ions at m/z (M-42), produced by the loss of a ketene from the hair dye ingredient derivatives. These characteristic ions can be used to establish a selective ion monitoring (SIM) mode of GC-MS. The established method was successfully applied to hair dye products (n = 13) and hair coloring shampoos (n = 12). Most products contained unintended hair dye ingredients including catechol without labeling. It was cautiously speculated that these unintended hair dye ingredients might be caused by biodegradation due to various enzymes in natural product extracts. This study presents a reliable GC-MS method with in situ derivatization to quantify 26 oxidative hair dye ingredients in hair care products, addressing challenges related to their chemical instability. This method is crucial for public health and regulatory compliance. Full article

(This article belongs to the Special Issue GC, MS and GC-MS Analytical Methods: Opportunities and Challenges (Third Edition))

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18 pages, 6350 KiB

Open AccessArticle

Microextraction of Polycyclic Musks from Surface Water with Deep-Eutectic-Solvent-Coated Membrane Followed by Gas-Chromatography–Mass Spectrometry Analysis

by Fabiana Terlizzi, José O. Fernandes, Tamara Gonzalez, Mateus H. Petrarca, Leandro dos S. Silva, Rafaela S. Lamarca, Mario H. Gonzalez, Rui Lapa and Sara C. Cunha

Chemosensors 2025, 13(3), 88; https://doi.org/10.3390/chemosensors13030088 - 4 Mar 2025

Viewed by 674

Abstract

Deep eutectic solvents (DESs), a novel class of eco-friendly solvents, are attracting considerable attention in extraction techniques. In this study, a hydrophobic DES, created by combining a quaternary ammonium salt and hexanoic acid, was coated onto a commercial cellulose membrane for polycyclic musks (cashmeran, celestolide, galaxolide, and tonalid) microextraction from surface waters followed by gas-chromatography–mass spectrometry (GC MS) analysis. A series of DESs were synthesized and characterized to identify suitable candidates for use as a coating on cellulose membranes. A factorial design approach was employed to investigate key factors, including DES volume, membrane type, dissolving solvent volume, DES incorporation time, and extraction duration, following a preliminary selection of the DES type, membrane, and dissolving solvent. Under optimized conditions, a cellulose acetate membrane impregnated with DES (TBAB:C6, 1:3 molar ratio) was used for 1 h to extract polycyclic musks from surface water; the extract was then dissolved in methanol prior to the GC-MS analysis. The DES-coated membrane demonstrated a linear detection range from 2.5 to 100 μg/L, with limits of detection (LODs) ranging from 0.06 to 0.15 µg/L, while the LOQ values varied from 0.2 to 0.5 µg/L. The validated method was successfully applied to real samples, allowing us to find the presence of galaxolide and tonalide. Full article

(This article belongs to the Special Issue GC, MS and GC-MS Analytical Methods: Opportunities and Challenges (Third Edition))

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42 pages, 23331 KiB

Open AccessArticle

Exploratory Analysis of Free and Glycosidically Bound Volatile Compounds in Australian-Grown and Imported Dragon Fruit: Implications for Industry Standard Development

by Si-Yuan Chen, Cheng-Yuan Xu, Muhammad Sohail Mazhar and Mani Naiker

Chemosensors 2025, 13(2), 70; https://doi.org/10.3390/chemosensors13020070 - 15 Feb 2025

Viewed by 702

Abstract

Dragon fruit (Hylocereus spp.), a globally popular tropical fruit, is highly regarded for its unique sensory attributes and potential health benefits. However, the volatile organic compound (VOC) profiles that define its aroma and flavor are underexplored. This exploratory study investigates the VOC profiles of Australian-grown and imported dragon fruit, focusing on free volatiles and glycosidically bound volatiles released through acid and enzymatic hydrolysis. The analysis aims to uncover the competitive advantages of Australian-grown dragon fruit, providing a scientific foundation for establishing industry standards in Australia, where such standards are currently absent. Using gas chromatography–mass spectrometry (GC-MS) and statistical analysis such as principal component analysis (PCA), this study revealed significant differences in VOC profiles influenced by variety and growing region. Northern Territory-grown white-fleshed dragon fruit (NTW) displayed the most diverse and unique volatile profile, with key unique contributors such as acetoin, phenylethyl alcohol, and prenol, highlighting its potential as a premium product. Despite regional similarities, Queensland-grown white- (QLDW) and red-fleshed (QLDR) dragon fruit exhibited distinct profiles, with compounds such as farnesol and linoleic acid ethyl ester serving as distinguishing markers. Overseas white- (OverseasW) and red-fleshed (OverseasR) samples had less complex profiles, likely related to earlier harvesting and postharvest treatments, emphasizing the impact of such practices on volatile complexity. Glycosidically bound volatiles were identified as latent precursors that enhance aroma during ripening and processing. This research underscores the importance of VOC profiling in potentially assisting with establishing industry standards for Australian dragon fruit, enabling the differentiation of domestic varieties from imports and enhancing market competitiveness. As this is a novel and exploratory study, future research should prioritize the identification of unknown compounds and refine methodologies to better understand the dynamic changes in VOCs during storage and ripening. These findings provide valuable insights for optimizing postharvest practices and developing standards that support the Australian dragon fruit industry’s growth and global positioning. Full article

(This article belongs to the Special Issue GC, MS and GC-MS Analytical Methods: Opportunities and Challenges (Third Edition))

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Review

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21 pages, 2698 KiB

Open AccessReview

Sorbent-Based Microextraction Combined with GC-MS: A Valuable Tool in Bioanalysis

by Marianna Ntorkou and Constantinos K. Zacharis

Chemosensors 2025, 13(2), 71; https://doi.org/10.3390/chemosensors13020071 - 16 Feb 2025

Viewed by 669

Abstract

Sample preparation is broadly recognized as the most critical, time-consuming, and error-prone step of a bioanalytical workflow. Over the years, the development of pretreatment methods aimed at the isolation and preconcentration of the target analytes from sample matrices has been an ongoing effort. Recent innovations have aimed at miniaturizing sample preparation to streamline laboratory processes and enhance analytical performance. Sorbent-based microextraction techniques, including solid-phase microextraction, microextraction by packed sorbent, bar adsorptive microextraction, capsule phase microextraction, etc., have recently gained attention as effective sample preparation tools prior to gas chromatography-mass spectrometric analysis. This article provides an overview of the bioanalytical GC-MS applications of sorbent-based techniques published in the last decade (2014–2024) that enable the efficient and sensitive determination of various compounds in biological samples. Full article

(This article belongs to the Special Issue GC, MS and GC-MS Analytical Methods: Opportunities and Challenges (Third Edition))

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