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Monitoring exhaled breath is a very attractive, noninvasive screening technique for early diagnosis of diseases, especially lung cancer. However, the technique provides insufficient accuracy because the exhaled air has many crucial volatile organic compounds (VOCs) at very low concentrations (ppb level). We analyzed the breath exhaled by lung cancer patients and healthy subjects (controls) using gas chromatography/mass spectrometry (GC/MS), and performed a subsequent statistical analysis to diagnose lung cancer based on the combination of multiple lung cancer-related VOCs. We detected 68 VOCs as marker species using GC/MS analysis. We reduced the number of VOCs and used support vector machine (SVM) algorithm to classify the samples. We observed that a combination of five VOCs (CHN, methanol, CH3CN, isoprene, 1-propanol) is sufficient for 89.0% screening accuracy, and hence, it can be used for the design and development of a desktop GC-sensor analysis system for lung cancer.

Various volatile organic compounds (VOCs) in breath exhaled by patients with lung cancer, healthy controls, and patients with lung cancer who underwent surgery for resection of cancer were analyzed by gas condenser-equipped gas chromatography-mass spectrometry (GC/MS) for development of an exhaled breath monitoring prototype system involving metal oxide gas sensors, a gas condenser, and gas chromatography columns. The gas condenser-GC/MS analysis identified concentrations of 56 VOCs in the breath exhaled by the test population of 136 volunteers (107 patients with lung cancer and 29 controls), and selected four target VOCs, nonanal, acetoin, acetic acid, and propanoic acid, for use with the condenser, GC, and sensor-type prototype system. The prototype system analyzed exhaled breath samples from 101 volunteers (74 patients with lung cancer and 27 controls). The prototype system exhibited a level of performance similar to that of the gas condenser-GC/MS system for breath analysis.

Plants are a major atmospheric source of volatile organic compounds (VOCs). These secondary metabolic products protect plants from high-temperature stress, mediate in plant–plant and plant–insect communication, and affect our climate globally. The main challenges in plant foliar VOC research are accurate sampling, the inherent reactivity of some VOC compounds that makes them hard to detect directly, and their low concentrations. Plant VOC research relies on analytical techniques for trace gas analysis, usually based on gas chromatography and soft chemical ionization mass spectrometry. Until now, these techniques (especially the latter one) have been developed and used primarily by physicists and analytical scientists, who have used them in a wide range of scientific research areas (e.g., aroma, disease biomarkers, hazardous compound detection, atmospheric chemistry). The interdisciplinary nature of plant foliar VOC research has recently attracted the attention of biologists, bringing them into the field of applied environmental analytical sciences. In this paper, we review the sampling methods and available analytical techniques used in plant foliar VOC research to provide a comprehensive resource that will allow biologists moving into the field to choose the most appropriate approach for their studies.

Static headspace gas chromatography-ion mobility spectrometry (SHS GC-IMS) is a relatively new analytical technique that has considerable potential for analysis of volatile organic compounds (VOCs). In this study, SHS GC-IMS was used for the identification of the major terpene components of various essential oils (EOs). Based on the data obtained from 25 terpene standards and 50 EOs, a database for fingerprint identification of characteristic terpenes and EOs was generated utilizing SHS GC-IMS for authenticity testing of fragrances in foods, cosmetics, and personal care products. This database contains specific normalized IMS drift times and GC retention indices for 50 terpene components of EOs. Initially, the SHS GC-IMS parameters, e.g., drift gas and carrier gas flow rates, drift tube, and column temperatures, were evaluated to determine suitable operating conditions for terpene separation and identification. Gas chromatography-mass spectrometry (GC-MS) was used as a reference method for the identification of terpenes in EOs. The fingerprint pattern based on the normalized IMS drift times and retention indices of 50 terpenes is presented for 50 EOs. The applicability of the method was proven on examples of ten commercially available food, cosmetic, and personal care product samples. The results confirm the suitability of SHS GC-IMS as a powerful analytical technique for direct identification of terpene components in solid and liquid samples without any pretreatment. Graphical abstract Fingerprint pattern identification of terpenes and essential oils using static headspace gas chromatography-ion mobility spectrometry.

•Assessment of a new portable tool for analysis of seized drugs in the field.•Twenty-four target substances validated in the method.•Portable instrumentation is suitable for use in forensic analysis as a screening method. The cutting agents, classified as diluents (pharmacologically inactive) or adulterants (pharmacologically active), are substances commonly used to cut drugs of abuse to increase profits. These substances are constantly changing over time, increasing the risks to the user’s health caused by the compounds’ potential individual toxicities as well as their drug-drug interactions. This work aimed to develop and validate a screening method using a portable quadrupole-based gas chromatography mass spectrometer (FLIR Griffin™ G510) to identify drugs of abuse and adulterants in seized material, and compare it with a well validated standard technology, gas chromatography mass spectrometry (GC–MS). The method was validated for the identification of alprazolam, amphetamine, aminopyrine, benzocaine, caffeine, cocaine, codeine, diltiazem, ephedrine, fentanyl, fenethylline, furanylfentanyl, heroin, hydroxyzine, levamisole, lidocaine, methamphetamine, morphine, noramidopyrine (a marker of metamizole), phencyclidine, phenacetin, procaine, strychnine and xylazine. The targeted substances were chosen based on current intelligence regarding prevalent adulterants observed in multiple jurisdictions. Interference, precision, robustness and carryover were evaluated. The method was successfully validated and proved to be suitable to detect and identify the 24 target compounds proposed. The reliability of the instrument for detecting the presence of targeted compounds was analyzed by using Receiver Operating Characteristic (ROC) analysis. The portable quadrupole-based gas chromatography mass spectrometer was considered suitable for use in forensic analysis as a screening method.

The high toxicity of endocrine disrupting chemicals (EDCs) has promoted the development of effective techniques for their separation and detection in various types of matrices. In this work, we developed a method for the rapid, reliable determination of 24 EDCs from six different families of organic compounds (viz. alkylphenols, phenylphenols, bisphenol A, parabens, organophosphorus pesticides and triclosan) in cereal-based foodstuffs. The target compounds were subjected to ultrasound-assisted extraction with methanol, cleaned up and preconcentrated by automated solid-phase extraction, and derivatized for their determination by gas chromatography–mass spectrometry (GC–MS). The method features low limits of detection (0.4–23 ng/kg), good precision (3.8–7.2%) and recoveries from 82% to 105%. The proposed method was used to analyse 12 samples of products purchased in Andalusia (Spain). A total of 14 analytes were detected in most of the samples. In any case, their concentrations (3.8–620 ng/kg) were all lower than the applicable maximum residue limits.

An aroma-based method for distinguishing different grades of Nongxiang Tieguanyin was explored by taking special grade (K110) and 1–4 grades (K101, K102, K103, and K104) of this tea as samples. Tea samples were analyzed by gas chromatography–mass spectrometry (GC-MS) combined with chemometrics. Results showed differences in the types and relative contents of aroma components among different grades of Nongxiang Tieguanyin tea. In the principal component analysis (PCA) scoring plot, except for K102 and K103, tea samples of different grades were distributed in different regions. Components satisfying variable important for the projection (VIP) > 1 and peak areas with significant differences (p < 0.05) among different tea grades were screened. Finally, 18 differential variables were screened out from 143 volatiles. The clustering results of these variables were consistent with those of PCA. K102 and K103 were initially clustered into one group and then clustered with K101, K110, and K104 in turn. The clear PCA separation of these samples and uniform hierarchical cluster analysis (HCA) clustering results suggests that GC-MS coupled with chemometrics analysis is a valid and accurate approach for discriminating different grades of Nongxiang Tieguanyin. The screened differential variables could represent a difference in aroma quality among five grades of Nongxiang Tieguanyin tea. Clear rules between peak area and the grade were also observed in some differential variables. 1-Ethylpyrrole and unknown-32 were positively correlated with grade. 2-Methylfuran, 2-ethylfuran, 2-methylidenecyclopentan-1-ol, mesityl oxide, 2-amylfuran, and D-limonene were negatively correlated with grade. The peak areas of methyl acetate, dimethyl sulfide, 6-methylhept-5-en-2-one, and (Z)-β-ocimene initially decreased but then increased with declining grade. The toluene content was especially high in K104 but only a negligible difference was observed among other grades. This study provides a potential method for differentiating Nongxiang Tieguanyin teas of different grades based on aroma. Unknown samples could be classified by comparison of their spatial distribution with those of known standard samples in PCA or HCA, as well as the peak area differences of differential variables between unknown samples and known standard samples.

Appropriate and standardized techniques for the extraction of secondary metabolites with interesting biological activity from plants are required. In this work, a comparison of different conventional and unconventional extraction techniques (maceration—M, Soxhlet—S, ultrasound assisted extraction—UAE, and rapid solid-liquid dynamic extraction—RSLDE) was investigated. Bioactive compounds were extracted from Thymus vulgaris L. (thyme), Cannabis sativa L. (industrial hemp) and Coriandrum sativum L. (coriander) and chemically characterized for their volatile fraction and polyphenolic content by means of gas chromatography-mass spectrometry (GC-MS) and high performance liquid chromatography-ultraviolet (HPLC-UV). Linalool (48.19%, RSLDE) and carvacrol (21.30%, M) for thyme, caryophyllene (54.78%, S) and humulene (14.13%, S) for hemp, and linalool (84.16%, RSLDE) for coriander seeds were the main compounds among terpenes, while thyme was the richest source of polyphenols with rosmarinic acid (51.7 mg/g dry extract-S), apigenin (7.6 mg/g dry extract-S), and luteolin (4.1 mg/g dry extract-UAE) being the most abundant. In order to shed light on their potential as natural food preservatives, the biological activity of the extracts was assessed in terms of antioxidant activity (2,2′-azino-bis(3-ethylbenzothiazoline-6-sulphonic acid—ABTS˙+, ferric reducing antioxidant power—FRAP, 2,2-diphenyl-1-picrylhydrazyl—DPPH˙ assays) and phenolic content (Folin–Ciocâlteu method). For thyme, Soxhlet extracts showed best performances in FRAP and ABTS˙+ assays (74 mg TE/g dry extract and 134 mg TE/g dry extract, respectively), while Soxhlet and RSLDE extracts recorded similar activity in DPPH˙ (107–109 mg TE/g dry extract). For hemp and coriander, indeed, RSLDE extracts accounted for higher antioxidant activity as evidenced by FRAP (80 mg TE/g dry extract and 18 mg TE/g dry extract, respectively) and ABTS˙+ (557 mg TE/g dry extract and 48 mg TE/g dry extract, respectively) assays. With respect to DPPH˙, the best results were observed for UAE extracts (45 mg TE/g dry extract and 220 mg TE/g dry extract, respectively). Our findings suggest that all the investigated techniques are valid extraction methods to retain bioactive compounds and preserve their activity for application in food and pharmaceutical formulations. Among them, the innovative RSLDE stands out for the slightly higher antioxidant performances of the extracts, coupled with the facility of use and standardization of the extraction process.

The natural porosity of eggshells allows hen eggs to become contaminated with microbes from the nesting material and environment. Those microorganisms can later proliferate due to the humid ambient conditions while stored in refrigerators, causing a potential health hazard to the consumer. The microbes’ volatile organic compounds (mVOCs) are released by both fungi and bacteria. We studied mVOCs produced by aging eggs likely contaminated by fungi and fresh eggs using the non-invasive detection method of gas-phase sampling of volatiles followed by gas chromatography/mass spectrometry (GC/MS) analysis. Two different fungal species ( Cladosporium macrocarpum and Botrytis cinerea ) and two different bacteria species ( Stenotrophomas rhizophila and Pseudomonas argentinensis ) were identified inside the studied eggs. Two compounds believed to originate from the fungi themselves were identified. One fungus-specific compound was found in both egg and the fungi: trichloromethane. Graphical abstract Trichloromethane is a potential biomarker of fungal contamination of eggs

Inflammatory bowel disease (IBD) diagnosis depends on criteria based on histological, endoscopic, radiological, and clinical results. These studies show drawbacks as being expensive, invasive, and time-consuming. In this work, an untargeted metabolomic strategy based on the monitoring of volatile compounds in serum by headspace gas chromatography–mass spectrometry is proposed as a complementary, fast, and efficient test for IBD patient diagnosis. To develop the method and build a chemometric model that allows the IBD diagnosis, serum samples including IBD patients and healthy volunteers were collected. Analyses were performed by incubating 400 µL of serum for 10 min at 90 °C. For data processing, an untargeted metabolomic strategy was used. A total of 96 features were detected, of which a total of 10 volatile compounds could be identified and confirmed by means of the analysis of real standards. The chemometric treatment consisted of a discriminant analysis of orthogonal partial least squares (OPLS-DA) obtaining a 100% of classification rate, since all the analyzed samples were correctly classified.