Journal articles: 'GC-HRMS Orbitrap'

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Dahibhate, Nilesh Lakshman, and Kundan Kumar. "Metabolite profiling of Bruguiera cylindrica reveals presence of potential bioactive compounds." PeerJ Analytical Chemistry 4 (May 4, 2022): e16. http://dx.doi.org/10.7717/peerj-achem.16.

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Bruguiera cylindrica parts are commonly used in Chinese and Indian traditional medicine to treat diarrhea, fever, and many ailments. The present study aims non targeted analysis of key secondary metabolites of B. cylindrica by gas chromatography mass spectrometry (GC-MS) and ultra-high performance liquid chromatography hybrid quadrupole-Exactive-Orbitrap high resolution mass spectrometry (UHPLC-Q-Exactive Orbitrap HRMS). GC-MS and UHPLC-Q-Exactive Orbitrap HRMS were utilized for metabolic profiling of ethyl acetate extract of B. cylindrica leaves. Key metabolites in the extract were identified and predicted based on chemical similarity using online databases such as ChemSpider and mzCloud. Thirty-six compounds belonging to different classes of secondary metabolites viz. flavonoids, fatty acids, fatty acid amides, carboxylic acids, and alkaloids were identified in the extract. Pentacyclic triterpenes like betulin, ursolic acid and a tropine, an alkaloid with potential pharmacological and therapeutic activities such as anticancer properties, neuromuscular blockers and antioxidants, were also identified. This study combined GC-MS and UHPLC-Q-Exactive Orbitrap HRMS with available online database for effective and rapid identification of bioactive metabolites in the ethyl acetate extract of mangrove without individual standard application. This is the first report on the HRMS based secondary metabolic profiling of B. cylindrica, with comprehensive map of its biologically important metabolites.

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Omelchun, Y., and A. Kobish. "Modern methods for the determination of pesticide residues in beekeeping products and for the diagnostics of bee poisoning." Naukovij vìsnik veterinarnoï medicini, no. 2(176) (December 27, 2022): 101–10. http://dx.doi.org/10.33245/2310-4902-2022-176-2-101-110.

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Intensification of agricultural production is associated with the use of a significant amount of pesticides, which negatively affects the environment and human health, and food products, including beekeeping products, accordingly require mandatory control of residual amounts of pesticides. This article provides a comparative analysis of the available chromatographic methods for pesticide residue research. The necessity of using modern chromatographic methods to determine residual amounts of pesticides in samples of dead bees and beekeeping products is well-founded. Chromatographic methods of studying these indicators in different types of matrices are a priority. They are effective methods of analysis, widely used due to their versatility - they allow the analysis of complex inorganic and organic compounds in various aggregate states. But one of the most common modern methods for pesticide determination is gas and liquid three-quadrupole tandem chromatography-mass spectrometry (GC and/or LC-MS/MS). The GC-MS/MS method provides quantitative determination of analytes at a level that is an order of magnitude higher than, for example, the gas single quadrupole mass spectrometry method. Modern methods of gas and liquid chromatography in combination with quadrupoletime-of-flight mass spectrometric detection (LC/Q-TOF/MS or GC/ Q-TOF/MS) also allow qualitative and quantitative multicomponent analysis of pesticides in beekeeping products. GC and LC systems combined with high-resolution Orbitrap MS (GC-HRMS(Q-Orbitrap)/LC-HRMS (Q-Orbitrap)) have higher sensitivity, enabling ultra-trace detection, and are the most sensitive screening method for multicomponent determination of pesticide residues. Thus, the latest chromatographic methods are able to meet the needs of analytical testing and research laboratories in the field of food safety, including beekeeping products. Key words: chromatographic methods, thin-layer chromatography, gas chromatography, liquid chromatography, mass spectrometry, multi-component analysis, pesticides, honey, dead bees.

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Miralles, Pablo, Vicent Yusà, Yovana Sanchís, and Clara Coscollà. "Determination of 60 Migrant Substances in Plastic Food Contact Materials by Vortex-Assisted Liquid-Liquid Extraction and GC-Q-Orbitrap HRMS." Molecules 26, no. 24 (December 16, 2021): 7640. http://dx.doi.org/10.3390/molecules26247640.

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A GC-HRMS analytical method for the determination of 60 migrant substances, including aldehydes, ketones, phthalates and other plasticizers, phenol derivatives, acrylates, and methacrylates, in plastic food contact materials (FCM) has been developed and validated. The proposed method includes migration tests, according to Commission Regulation (EU) 10/2011, using four food simulants (A, B, C, and D1), followed by vortex-assisted liquid–liquid extraction (VA-LLE) and GC-Q-Orbitrap HRMS analysis in selected ion monitoring (SIM) mode, with a resolving power of 30,000 FWHM and a mass accuracy ≤5 ppm. The method was validated, showing satisfactory linearity (R2 ≥ 0.98 from 40 to 400 µg L−1), limits of quantification (40 µg L−1), precision (RSD, 0.6–12.6%), and relative recovery (81–120%). The proposed method was applied to the analysis of field samples, including an epoxy-coated tin food can, a drinking bottle made of Tritan copolyester, a disposable glass made of polycarbonate, and a baby feeding bottle made of polypropylene, showing that they were in compliance with the current European regulation regarding the studied substances.

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Miralles, Pablo, Vicent Yusà, Adriana Pineda, and Clara Coscollà. "A Fast and Automated Strategy for the Identification and Risk Assessment of Unknown Substances (IAS/NIAS) in Plastic Food Contact Materials by GC-Q-Orbitrap HRMS: Recycled LDPE as a Proof-of-Concept." Toxics 9, no. 11 (November 1, 2021): 283. http://dx.doi.org/10.3390/toxics9110283.

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A fast and automated approach has been developed for the tentative identification and risk assessment of unknown substances in plastic food contact materials (FCM) by GC-Q-Orbitrap HRMS. The proposed approach combines GC-HRMS full scan data acquisition coupled to Compound Discoverer™ 3.2 software for automated data processing and compound identification. To perform the tentative identification of the detected features, a restrictive set of identification criteria was used, including matching with the NIST Mass Spectral Library, exact mass of annotated fragments, and retention index calculation. After the tentative identification, a risk assessment of the identified substances was performed by using the threshold of toxicological concern (TTC) approach. This strategy has been applied to recycled low-density polyethylene (LDPE), which could be used as FCM, as a proof-of-concept demonstration. In the analyzed sample, 374 features were detected, of which 83 were tentatively identified after examination of the identification criteria. Most of these were additives, such as plasticizers, used in a wide variety of plastic applications, oligomers of LDPE, and substances with chemical, industrial, or cosmetic applications. The risk assessment was performed and, according to the TTC approach, the obtained results showed that there was no risk associated with the release of the identified substances. However, complementary studies related to the toxicity of the unidentified substances and the potential mixture toxicity (cocktail effects) should be conducted in parallel using bioassays.

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TANIYASU, Sachi, Eriko YAMAZAKI, Nobuyasu HANARI, Itsuki YAMAMOTO, and Nobuyoshi YAMASHITA. "Development of GC-Orbitrap-HRMS Method for Volatile Per- and Polyfluoroalkyl Substances in Ambient Air in Japan and China." BUNSEKI KAGAKU 72, no. 7.8 (July 5, 2023): 307–16. http://dx.doi.org/10.2116/bunsekikagaku.72.307.

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Stashenko, Elena, Andrés Fernando González, Jairo René Martínez, Diego Camilo Durán, Cristhian Andrés Oliveros, Leydé Katerine Gualteros, William Salgar-Rangel, Juan Camilo Henríquez, and Juan Diego Rojas. "Hallazgo de diclofenaco en un producto fitoterapéutico a base de caléndula comercializado en Colombia." Revista de la Universidad Industrial de Santander. Salud 52, no. 3 (August 31, 2020): 261–84. http://dx.doi.org/10.18273/revsal.v52n3-2020008.

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Introducción: la consulta de un particular que trajo un producto fitoterapéutico a base de caléndula cuyo consumo le causó fuertes reacciones adversas, originó esta investigación sobre la composición de este producto. Objetivo: caracterizar la composición química de muestras de lotes diferentes de un producto comercial denominado fitoterapéutico a base de caléndula (Calendula officinalis) (PFC) comercializado en Colombia. Metodología: se analizaron tabletas de ocho cajas del PFC de cuatro lotes diferentes de producción (2017 y 2018). Se llevó a cabo el análisis de espacio de cabeza (HS) de tabletas por microextracción en fase sólida (SPME), con una fibra PDMS/DVB (65 μm), expuesta al HS de la muestra durante 30 min a 50 °C. Las fracciones volátiles se analizaron por cromatografía de gases acoplada a espectrometría de masas (GC/MS). Los extractos de tabletas obtenidos con mezcla de metanol:agua (1:1, v/v) se analizaron por cromatografía líquida (LC) de alta (HPLC) y ultra-alta eficiencia (UHPLC), con detectores de arreglo de diodos (DAD) y espectrometría de masas de alta resolución (HRMS), respectivamente; la cuantificación de diclofenaco se hizo por calibración con patrón externo y poradición de estándar. Los espectros de masas de baja y alta resolución y patrones de fragmentación de las sustancias detectadas se estudiaron, usando GC/HRMS y LC/HRMS-Orbitrap. Resultados: en tabletas analizadas por HS-SPME, se encontraron monoterpenoides y sesquiterpenoides de origen vegetal, ftalatos, residuos de solventes (2-cloroetanol, etilenglicol) y sustancias químicas intermediarias en la síntesis de diclofenaco (2,6-dicloroanilina y 2,6-cloro-N-fenil-bencenamina). En los cromatogramas, obtenidos por GC/MS de los extractos de tabletas obtenidos con diclorometano, se detectaron diclofenaco, sus impurezas A, B y C, los ésteres de diclofenaco y algunas otras impurezas. Diclofenaco en cantidad ca. 40 mg (7-8%) se cuantificó por HPLC en tabletas (> 70 analizadas) escogidas al azar de ocho cajas del PFC, adquirido en el mercado local de Bucaramanga (Colombia). Conclusión: en cada tableta analizada se determinaron alrededor de 40 mg del compuesto sintético diclofenaco (sustancia no declarada en la etiqueta del producto) y en ninguna se detectaron ésteres de los triterpenoides oleanano o faradiol, constituyentes del extracto de caléndula que poseen actividad antiinflamatoria; se encontraron algunos flavonoides comunes a muchas plantas, en cantidades mil veces menores que la de diclofenaco.

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Belarbi, Saida, Martin Vivier, Wafa Zaghouani, Aude De Sloovere, Valérie Agasse-Peulon, and Pascal Cardinael. "Comparison of new approach of GC-HRMS (Q-Orbitrap) to GC–MS/MS (triple-quadrupole) in analyzing the pesticide residues and contaminants in complex food matrices." Food Chemistry 359 (October 2021): 129932. http://dx.doi.org/10.1016/j.foodchem.2021.129932.

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Nunes, Vanessa O., Raquel V. S. Silva, Gilberto A. Romeiro, and Débora A. Azevedo. "The speciation of the organic compounds of slow pyrolysis bio-oils from Brazilian tropical seed cake fruits using high-resolution techniques: GC × GC-TOFMS and ESI(±)-Orbitrap HRMS." Microchemical Journal 153 (March 2020): 104514. http://dx.doi.org/10.1016/j.microc.2019.104514.

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Faleva, Anna V., Ilya I. Pikovskoi, Sergey A. Pokryshkin, Dmitry G. Chukhchin, and Dmitry S. Kosyakov. "Features of the Chemical Composition and Structure of Birch Phloem Dioxane Lignin: A Comprehensive Study." Polymers 14, no. 5 (February 28, 2022): 964. http://dx.doi.org/10.3390/polym14050964.

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Understanding the chemical structure of lignin in the plant phloem contributes to the systematics of lignins of various biological origins, as well as the development of plant biomass valorization. In this study, the structure of the lignin from birch phloem has been characterized using the combination of three analytical techniques, including 2D NMR, Py-GC/MS, and APPI-Orbitrap-HRMS. Due to the specifics of the phloem chemical composition, two lignin preparations were analyzed: a sample obtained as dioxane lignin (DL) by the Pepper’s method and DL obtained after preliminary alkaline hydrolysis of the phloem. The obtained results demonstrated that birch phloem lignin possesses a guaiacyl–syringyl (G-S) nature with a unit ratio of (S/G) 0.7–0.9 and a higher degree of condensation compared to xylem lignin. It was indicated that its macromolecules are constructed from β-aryl ethers followed by phenylcoumaran and resinol structures as well as terminal groups in the form of cinnamic aldehyde and dihydroconiferyl alcohol. The presence of fatty acids and flavonoids removed during alkaline treatment was established. Tandem mass spectrometry made it possible to demonstrate that the polyphenolic components are impurities and are not incorporated into the structure of lignin macromolecules. An important component of phloem lignin is lignin–carbohydrate complexes incorporating xylopyranose moieties.

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Yfanti, Paraskevi, Polyxeni Lazaridou, Vasiliki Boti, Dimitra Douma, and Marilena E. Lekka. "Enrichment of Olive Oils with Natural Bioactive Compounds from Aromatic and Medicinal Herbs: Phytochemical Analysis and Antioxidant Potential." Molecules 29, no. 5 (March 4, 2024): 1141. http://dx.doi.org/10.3390/molecules29051141.

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Olive oil and herbs, two key components of the Mediterranean diet, are known for their beneficial effects on humans. In our study, we incorporated aromatic and medicinal herbs into local monovarietal olive oils via maceration procedures for enrichment. We identified the herbal-derived ingredients that migrate to olive oils and contribute positively to their total phenolic content and functional properties, such as radical scavenging activity. Thus, we characterized the essential oil composition of the aromatic herbs (GC-MS), and we determined the phenolic content and antioxidant capacity of the additives and the virgin olive oils before and after enrichment. The herbal phenolic compounds were analyzed by LC-LTQ/Orbitrap HRMS. We found that olive oils infused with Origanum vulgare ssp. hirtum, Rosmarinus officinalis and Salvia triloba obtained an increased phenolic content, by approximately 1.3 to 3.4 times, in comparison with the untreated ones. Infusion with S. triloba led to a significantly higher antioxidant capacity. Rosmarinic acid, as well as phenolic glucosides, identified in the aromatic herbs, were not incorporated into olive oils due to their high polarity. In contrast, phenolic aglycones and diterpenes from R. officinalis and S. triloba migrated to the enriched olive oils, leading to a significant increase in their phenolic content and to an improvement in their free radical scavenging capacity.

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Henríquez, Juan C., Laura V. Duarte, Lady J. Sierra, José L. Fernández-Alonso, Jairo R. Martínez, and Elena E. Stashenko. "Chemical Composition and In Vitro Antioxidant Activity of Salvia aratocensis (Lamiaceae) Essential Oils and Extracts." Molecules 28, no. 10 (May 12, 2023): 4062. http://dx.doi.org/10.3390/molecules28104062.

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Salvia aratocensis (Lamiaceae) is an endemic shrub from the Chicamocha River Canyon in Santander (Colombia). Its essential oil (EO) was distilled from the aerial parts of the plant via steam distillation and microwave-assisted hydrodistillation and analyzed using GC/MS and GC/FID. Hydroethanolic extracts were isolated from dry plants before distillation and from the residual plant material after distillation. The extracts were characterized via UHPLC-ESI(+/−)-Orbitrap-HRMS. The S. aratocensis essential oil was rich in oxygenated sesquiterpenes (60–69%) and presented τ-cadinol (44–48%) and 1,10-di-epi-cubenol (21–24%) as its major components. The in vitro antioxidant activity of the EOs, measured via an ABTS+• assay, was 32–49 μmol Trolox® g−1 and that measured using the ORAC assay was 1520–1610 μmol Trolox® g−1. Ursolic acid (28.9–39.8 mg g−1) and luteolin-7-O-glucuronide (1.16–25.3 mg g−1) were the major S. aratocensis extract constituents. The antioxidant activity of the S. aratocensis extract, obtained from undistilled plant material, was higher (82 ± 4 μmol Trolox® g−1, ABTS+•; 1300 ± 14 μmol Trolox® g−1, ORAC) than that of the extracts obtained from the residual plant material (51–73 μmol Trolox® g−1, ABTS+•; 752–1205 μmol Trolox® g−1, ORAC). S. aratocensis EO and extract had higher ORAC antioxidant capacity than the reference substances butyl hydroxy toluene (98 μmol Trolox® g−1) and α-tocopherol (450 μmol Trolox® g−1). S. aratocensis EOs and extracts have the potential to be used as natural antioxidants for cosmetics and pharmaceutical products.

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Rivera-Pérez, Araceli, Rosalía López-Ruiz, Roberto Romero-González, and Antonia Garrido Frenich. "A new strategy based on gas chromatography–high resolution mass spectrometry (GC–HRMS-Q-Orbitrap) for the determination of alkenylbenzenes in pepper and its varieties." Food Chemistry 321 (August 2020): 126727. http://dx.doi.org/10.1016/j.foodchem.2020.126727.

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Dai, Wei, Liangqian Zhang, Liping Dai, Yuan Tian, Xinger Ye, Sina Wang, Jingtao Li, and Qi Wang. "Comparative Analysis of Chemical Composition of Zanthoxylum myriacanthum Branches and Leaves by GC-MS and UPLC-Q-Orbitrap HRMS, and Evaluation of Their Antioxidant Activities." Molecules 28, no. 15 (July 25, 2023): 5631. http://dx.doi.org/10.3390/molecules28155631.

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Zanthoxylum myriacanthum Wall. ex Hook. f., a plant belonging to the Rutaceae family and the Zanthoxylum genus, is extensively utilized for its medicinal properties and as a culinary seasoning in China and Southeast Asian countries. However, the chemical composition and biological activities of Z. myriacanthum branches and leaves remain insufficiently explored. In this study, the volatile and non-volatile components of Z. myriacanthum branches and leaves were analyzed using GC-MS and UPLC-Q-Orbitrap HRMS techniques. A total of 78 volatile compounds and 66 non-volatile compounds were identified. The volatile compounds were predominantly terpenoids and aliphatic compounds, while the non-volatile compounds were primarily flavonoids and alkaloids. The branches contained 52 volatile compounds and 33 non-volatile compounds, whereas the leaves contained 48 volatile compounds and 40 non-volatile compounds. The antioxidant activities of the methanol extracts from Z. myriacanthum branches and leaves were evaluated using ABTS and DPPH free-radical-scavenging assays, both of which demonstrated certain antioxidant activity. The methanol extract of leaves demonstrated significantly higher antioxidant activity compared to that of the branches, possibly due to the higher presence of flavonoids and phenols in the leaves, with IC50 values of 7.12 ± 0.257 μg/mL and 1.22 × 102 ± 5.01 μg/mL for ABTS and DPPH, respectively. These findings enhance our understanding of the chemical composition and antioxidant potential of Z. myriacanthum. The plant holds promise as a natural source of antioxidants for applications in pharmaceuticals, cosmetics, and functional foods. Further research can explore its broader biological activities and potential applications.

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Rivera-Pérez, Araceli, Roberto Romero-González, and Antonia Garrido Frenich. "Feasibility of Applying Untargeted Metabolomics with GC-Orbitrap-HRMS and Chemometrics for Authentication of Black Pepper (Piper nigrum L.) and Identification of Geographical and Processing Markers." Journal of Agricultural and Food Chemistry 69, no. 19 (May 6, 2021): 5547–58. http://dx.doi.org/10.1021/acs.jafc.1c01515.

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Calvi, Lorenzo, Daniela Pentimalli, Sara Panseri, Luca Giupponi, Fabrizio Gelmini, Giangiacomo Beretta, Davide Vitali, et al. "Comprehensive quality evaluation of medical Cannabis sativa L. inflorescence and macerated oils based on HS-SPME coupled to GC–MS and LC-HRMS (q-exactive orbitrap®) approach." Journal of Pharmaceutical and Biomedical Analysis 150 (February 2018): 208–19. http://dx.doi.org/10.1016/j.jpba.2017.11.073.

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Lopez-Herguedas, Naroa, Leire Mijangos, Iker Alvarez-Mora, Belén González-Gaya, Teresa Uribe-Echeverria, Nestor Etxebarria, Olatz Zuloaga, Maitane Olivares, and Ailette Prieto. "Suspect Screening of Chemicals in Hospital Wastewaters Using Effect-Directed Analysis Approach as Prioritization Strategy." Molecules 28, no. 3 (January 26, 2023): 1212. http://dx.doi.org/10.3390/molecules28031212.

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The increasing number of contaminants in the environment has pushed water monitoring programs to find out the most hazardous known and unknown chemicals in the environment. Sample treatment-simplification methods and non-target screening approaches can help researchers to not overlook potential chemicals present in complex aqueous samples. In this work, an effect-directed analysis (EDA) protocol using the sea urchin embryo test (SET) as a toxicological in vivo bioassay was used as simplified strategy to identify potential unknown chemicals present in a very complex aqueous matrix such as hospital effluent. The SET bioassay was used for the first time here to evaluate potential toxic fractions in hospital effluent, which were obtained after a two-step fractionation using C18 and aminopropyl chromatographic semi-preparative columns. The unknown compounds present in the toxic fractions were identified by means of liquid chromatography coupled to a Q Exactive Orbitrap high-resolution mass spectrometer (LC-HRMS) and using a suspect analysis approach. The results were complemented by gas chromatography-mass spectrometry analysis (GC-MS) in order to identify the widest range of chemical compounds present in the sample and the toxic fractions. Using EDA as sample treatment simplification method, the number of unknown chemicals (>446 features) detected in the raw sample was narrowed down to 94 potential toxic candidates identified in the significantly toxic fractions. Among them, the presence of 25 compounds was confirmed with available chemical standards including 14 pharmaceuticals, a personal care product, six pesticides and four industrial products. The observations found in this work emphasize the difficulties in identifying potential toxicity drivers in complex water samples, as in the case of hospital wastewater.

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Graziani, Giulia, Teresa Docimo, Monica De Palma, Francesca Sparvoli, Luana Izzo, Marina Tucci, and Alberto Ritieni. "Changes in Phenolics and Fatty Acids Composition and Related Gene Expression during the Development from Seed to Leaves of Three Cultivated Cardoon Genotypes." Antioxidants 9, no. 11 (November 8, 2020): 1096. http://dx.doi.org/10.3390/antiox9111096.

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Cultivated cardoon (Cynara cardunculus var. altilis) has long been used as a food and medicine remedy and nowadays is considered a functional food. Its leaf bioactive compounds are mostly represented by chlorogenic acids and coumaroyl derivatives, known for their nutritional value and bioactivity. Having antioxidant and hepatoprotective properties, these molecules are used for medicinal purposes. Apart from the phenolic compounds in green tissues, cultivated cardoon is also used for the seed oil, having a composition suitable for the human diet, but also valuable as feedstock for the production of biofuel and biodegradable bioplastics. Given the wide spectrum of valuable cardoon molecules and their numerous industrial applications, a detailed characterization of different organs and tissues for their metabolic profiles as well as an extensive transcriptional analysis of associated key biosynthetic genes were performed to provide a deeper insight into metabolites biosynthesis and accumulation sites. This study aimed to provide a comprehensive analysis of the phenylpropanoids profile through UHPLC-Q-Orbitrap HRMS analysis, of fatty acids content through GC-MS analysis, along with quantitative transcriptional analyses by qRT-PCR of hydroxycinnamoyl-quinate transferase (HQT), stearic acid desaturase (SAD), and fatty acid desaturase (FAD) genes in seeds, hypocotyls, cotyledons and leaves of the cardoon genotypes “Spagnolo”, “Bianco Avorio”, and “Gigante”. Both oil yield and total phenols accumulation in all the tissues and organs indicated higher production in “Bianco Avorio” and “Spagnolo” than in “Gigante”. Antioxidant activity evaluation by DPPH, ABTS, and FRAP assays mirrored total phenols content. Overall, this study provides a detailed analysis of tissue composition of cardoon, enabling to elucidate value-added product accumulation and distribution during plant development and hence contributing to better address and optimize the sustainable use of this natural resource. Besides, our metabolic and transcriptional screening could be useful to guide the selection of superior genotypes.

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Monga, Gaganpreet Kaur, Anima Ghosal, and Dil Ramanathan. "To Develop the Method for UHPLC-HRMS to Determine the Antibacterial Potential of a Central American Medicinal Plant." Separations 6, no. 3 (July 29, 2019): 37. http://dx.doi.org/10.3390/separations6030037.

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The development of antibiotic resistance by microbials has long been acknowledged. The major challenge worldwide is to develop novel, natural, and potent antibiotics against the multidrug resistant bacteria. In this study, our aim was to develop the method for a highly sensitive instrument, ultra-high performance liquid chromatograph-high resolution mass spectrometer (UHPLC-HRMS), to evaluate the antibacterial property of a natural product. Aechmea magdalenae (Andre) Andre ex Baker, a plant belonging to the family Bromeliaceae, a native of Central America was used in this study. Based on the available literature, it was hypothesized that Aechmea magdalenae has antibacterial activity. In addition, the profiling done on A. magdalenae using gas chromatography-mass spectrometry (GC-MS) also revealed the presence of medicinally important chemical compounds, such as acetic acid. Minimum inhibitory concentration (MIC) of dried Aechmea plant extract was determined for the first time using 96-well plate assay, followed by determination of antibacterial potential using LC-MS. The reason being that other dried methanolic plant extracts, such as Vismia macrophylla, lined up for antibacterial testing have dark extracts, for which determining the antibacterial potential and reading the results with the naked eye would be challenging. To overcome the situation of dark plant extracts, a generalized novel LC-MS method was developed that was used for the plant A. magdalenae, and would be used further for other plants. A blue indicator called resazurin was added to the wells; resazurin, upon incubation with the living cells, got reduced to resorufin (which was pink), while it remained blue with bacterial growth inhibition. The mass difference created due to reduction of resazurin to resorufin was detected by using LTQ Orbitrap Discovery in positive ion mode to determine the antibacterial activity of the plant extract. The sample preparation for LC-MS assay included centrifugation of the samples taken from 96-well plate, followed by filtration of the supernatant, before exposing them to C-18 column. The results obtained from full scan LC-MS spectrum consistently demonstrated the presence of resorufin from wells with bacterial growth, and resazurin from wells with inhibition through peaks of relevant masses.

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Chiesa, Luca Maria, Maria Nobile, Renato Malandra, Davide Pessina, Sara Panseri, Giuseppe Federico Labella, and Francesco Arioli. "Food safety traits of mussels and clams: distribution of PCBs, PBDEs, OCPs, PAHs and PFASs in sample from different areas using HRMS-Orbitrap® and modified QuEChERS extraction followed by GC-MS/MS." Food Additives & Contaminants: Part A 35, no. 5 (February 22, 2018): 959–71. http://dx.doi.org/10.1080/19440049.2018.1434900.

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Liu, Yaran, Na Li, Xiaoyao Li, Wenchao Qian, Jiani Liu, Qingyu Su, Yixin Chen, Bolin Zhang, Baoqing Zhu, and Jinxin Cheng. "A high-resolution Orbitrap Mass spectral library for trace volatile compounds in fruit wines." Scientific Data 9, no. 1 (August 13, 2022). http://dx.doi.org/10.1038/s41597-022-01594-x.

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AbstractThe overall aroma is an important factor of the sensory quality of fruit wines, which attributed to hundreds of volatile compounds. However, the qualitative determination of trace volatile compounds is considered to be very challenging work. GC-Orbitrap-MS with high resolution and high sensitivity provided more possibilities for the determination of volatile compounds, but without the high-resolution mass spectral library. For accuracy of qualitative determination in fruit wines by GC-Orbitrap-MS, a high-resolution mass spectral library, including 76 volatile compounds, was developed in this study. Not only the HRMS spectrum but also the exact ion fragment, relative abundance, retention indices (RI), CAS number, chemical structure diagram, aroma description and aroma threshold (ortho-nasally) were provided and were shown in a database website (Food Flavor Laboratory, http://foodflavorlab.cn/). HRMS library was used to successfully identify the volatile compounds mentioned above in 16 fruit wines (5 blueberry wines, 6 goji berry wines and 5 hawthorn wines). The library was developed as an important basis for further understanding of trace volatile compounds in fruit wines.

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Braun, Georg, Martin Krauss, Stephanie Spahr, and Beate I. Escher. "Handling of problematic ion chromatograms with the Automated Target Screening (ATS) workflow for unsupervised analysis of high-resolution mass spectrometry data." Analytical and Bioanalytical Chemistry, April 1, 2024. http://dx.doi.org/10.1007/s00216-024-05245-5.

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AbstractLiquid chromatography (LC) or gas chromatography (GC) coupled to high-resolution mass spectrometry (HRMS) is a versatile analytical method for the analysis of thousands of chemical pollutants that can be found in environmental and biological samples. While the tools for handling such complex datasets have improved, there are still no fully automated workflows for targeted screening analysis. Here we present an R-based workflow that is able to cope with challenging data like noisy ion chromatograms, retention time shifts, and multiple peak patterns. The workflow can be applied to batches of HRMS data recorded after GC with electron ionization (GC-EI) and LC coupled to electrospray ionization in both negative and positive mode (LC-ESIneg/LC-ESIpos) to perform peak annotation and quantitation fully unsupervised. We used Orbitrap HRMS data of surface water extracts to compare the Automated Target Screening (ATS) workflow with data evaluations performed with the vendor software TraceFinder and the established semi-automated analysis workflow in the MZmine software. The ATS approach increased the overall evaluation performance of the peak annotation compared to the established MZmine module without the need for any post-hoc corrections. The overall accuracy increased from 0.80 to 0.86 (LC-ESIpos), from 0.77 to 0.83 (LC-ESIneg), and from 0.67 to 0.76 (GC-EI). The mean average percentage errors for quantification of ATS were around 30% compared to the manual quantification with TraceFinder. The ATS workflow enables time-efficient analysis of GC- and LC-HRMS data and accelerates and improves the applicability of target screening in studies with a large number of analytes and sample sizes without the need for manual intervention. Graphical Abstract

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Zhang, Yanjie, Qing Zhao, Youwei Feng, Yuanhang Dong, Tianjiao Zhang, Qiu Yang, Huihui Gu, Jinyong Huang, and Yan Li. "Integrated Transcriptomic and Metabolomic Analyses Reveal the Mechanisms Underlying Anthocyanin Coloration and Aroma Formation in Purple Fennel." Frontiers in Nutrition 9 (April 27, 2022). http://dx.doi.org/10.3389/fnut.2022.875360.

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The color and aroma are the significant traits of vegetables and fruits, but the metabolic and molecular mechanisms underlying anthocyanin accumulation and aroma formation remain almost unknown in fennel (Anethum foeniculum L.), which is a crucial vegetable crop and grown widely for aromatic leaves and bulbs. Here, ten major anthocyanins identified and quantified by ultra-high performance liquid chromatography coupled with quadrupole Orbitrap high-resolution mass spectrometry (UHPLC-Q-Orbitrap HRMS) were mainly responsible for the coloration of purple fennel leaf. With the application of GC-MS, it was found that the reduced volatile phenylpropanoids including isoeugenol, trans-isoeugenol, and apiol chiefly account for the characteristic aroma changes of the purple fennel. Moreover, the characteristic anthocyanin coloration and aroma formation in purple fennel were systematically studied with the integrated transcriptomics and metabolomics. The critical genes associated with the biosynthesis and regulation of anthocyanins and volatile phenylpropanoids were isolated and studied carefully in transiently transfected tobacco cells and transgenic tomato plants. Together with the results of UHPLC-Q-Orbitrap HRMS, RT-qPCR, and yeast two hybrid (Y2H), it is proved that the metabolic flux redirection of phenylpropanoid pathway primarily regulated by a functional MYB-bHLH-WD40 complex consisting of AfTT8, AfMYB7, and AfTTG1 accounts for the characteristic anthocyanin coloration and aroma formation in purple fennel leaf. The systematic understanding of the anthocyanin accumulation and aroma formation will assist in the improvement of fennel resource utilization and breeding.

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Reyes-Ávila, Alba, Antonia Garrido Frenich, and Roberto Romero-González. "Degradation of limonene and trans-cinnamaldehyde in soil, and detection of their metabolites by UHPLC and GC-HRMS." Environmental Science and Pollution Research, April 26, 2024. http://dx.doi.org/10.1007/s11356-024-33334-6.

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AbstractTwo commercial biopesticides were studied to determine their persistence in two soil types, such as sandy clay loam and clay loam soils. For this purpose, an orange oil–based biopesticide was used, being limonene its main ingredient. The other biopesticide was based on cinnamon extract and trans-cinnamaldehyde as its main component. Degradation of these compounds was monitored, and transformation products or metabolites were detected. Limonene and its metabolites were analyzed by gas chromatography (GC) and trans-cinnamaldehyde by ultra-high-performance liquid chromatography (UHPLC). Both techniques were coupled to a high-resolution mass (HRMS) analyzer, such as quadrupole (Q)-Orbitrap. Limonene and trans-cinnamaldehyde were rapidly degraded as result of first-order kinetics. Possible metabolites such as thymol, cymene, isoterpinolene and cymenene for limonene, and hydroxycinnamic acid for trans-cinnamaldehyde were tentatively identified. Moreover, four other metabolites of trans-cinnamaldehyde, some of them not previously described, were also detected.

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Chow, Willis, Daniel Leung, and Jian Wang. "A Complementary, Quantitative and Confirmatory Method to UHPLC/ESI Q-Orbitrap Screening based on UPHLC/ESI-MS/MS for Analysis of 416 Pesticides in Fruits and Vegetables." Journal of AOAC INTERNATIONAL, September 27, 2021. http://dx.doi.org/10.1093/jaoacint/qsab116.

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Abstract Background Triple quadrupole (MS/MS) and high-resolution mass spectrometer (HRMS), coupled with ultra-high performance liquid chromatography (UHPLC) or gas chromatography (GC), are technologies used to analyse pesticide residues in fruits and vegetables. LC-MS/MS has been the gold standard for analysis of pesticides, offering reliable performance and sensitivity, while LC-HRMS is expanding in applications to serve as another benchmark. Method development and testing scope expansion are constantly required with new generation mass spectrometers. Objective This paper discusses the development and validation of a quantitative and confirmatory method that can analyse over 400 pesticide residues using state-of-the-art UHPLC/ESI-MS/MS system. Method Homogenized fruit and vegetable samples were fortified with pesticides and were extracted using a modified QuEChERS method. Samples were injected onto a UHPLC/ESI-MS/MS system, and data were acquired in multiple reaction monitoring mode. The method was validated using a nested experimental design, and was able to quantify and confirm 416 pesticide in fruits and vegetables. It was also complimentary to the UHPLC/ESI Q-Orbitrap quantitative and screening methods previously developed in the authors’ laboratory. Results The method demonstrated good performance. In all matrices, 92% of pesticides yielded recoveries between 81–110%, more than 95% of pesticides yielded intermediate precision ≤ 20%, and about 65% of pesticides yielded measurement uncertainties ≤ 20%, and 96% of pesticides yielded measurement uncertainties ≤ 50%. Highlights This method was developed using the same mobile phases, analytical columns, and extraction procedure, as UHPLC/ESI Q-Orbitrap methods. Extracts can be run on either system, streamlining monitoring programs and offering high sample throughput.

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Moreira de Oliveira, Amilton, Carlos Alberto Teixeira, and Leandro Wang Hantao. "Advanced tuning of the ion management parameters in GC × GC-HRMS using a Fourier transform Orbitrap mass analyzer for pixel-based data handling and multivariate analysis." Analytical Methods, 2022. http://dx.doi.org/10.1039/d2ay00314g.

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Yang, Luping, Xiang Zhang, Zhijia Wang, Xiaoyu Lin, Yaozhi Zhang, Jihui Lu, Linying Wu, et al. "Decoction regulating phytochemicals’ micromorphology changes and anti-inflammation activity enhancements originated from herb medicine supermolecules." Chinese Medicine 19, no. 1 (January 26, 2024). http://dx.doi.org/10.1186/s13020-023-00864-z.

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Abstract Background Mahuang Fuzi decoction (MGF) is composed of three herb medicines that has been clinically used to treat inflammatory diseases for a long history. At present, more and more active phytochemicals’ aggregations have been found during the thermodynamic process of herb medicine decoction, and revealing the clinical efficacy of herb medicine through supramolecular strategies is the focus of current research. However, it is not clear whether decoction induced supermolecules’ morphological changes to modify activity. Methods Dynamic light scattering (DLS) and field emission scanning electron microscopy (FESEM) were used to analyze the micromorphology of MGF, MGF SA (MGF supermolecules), and MIX (physical mixture of MGF single decoction). The interaction and thermodynamic parameters of single herbs in a decoction were investigated by Isothermal titration calorimetry (ITC). The phytochemicals were systematically analyzed by ultra high performance liquid chromatography-Q Exactive hybrid quadrupole-orbitrap high-resolution accurate mass spectrometry (UHPLC-Q-Orbitrap HRMS). Under the safe dose on RAW264.7 cells, NO, IL-6 and TNF-α were determined by Enzyme-Linked ImmunoSorbent Assay (ELISA) method. NF-κB p65 translocation from the cytoplasm into the nucleus was examined using the immunofluorescence assay and the western blot, respectively. Furthermore, Metabolomics was used to discover potential biomarkers and the associated metabolic pathways of MGF SA treatment. Results There were nanoscale aggregations in MGF, and the micromorphology of the extracted MGF SA consisted of uniform particles; while the MIX micromorphology had no uniformity. ITC showed that the interaction MH-GC and FZ-GC were a spontaneous exothermic reaction, indicating that their phytochemicals had the property of self-assembly. Though the micromorphology between MGF, MGF SA, and MIX was obviously different, UHPLC-Q-Orbitrap HRMS results displayed that the main phytochemicals of MGF and MIX had nearly the same components. Interestingly, MGF and MGF SA could significantly inhibit the production of NO, and had better inhibition effect on the expression of nuclear protein NF-κB p65 than MIX, among which MGF SA had the best effect. Further investigation indicated that the perturbance of metabolic profiling in RAW264.7 inflammatory cells was obviously reversed by MGF SA. Conclusions The decoction enriched the key active phytochemicals and regulated the formation of homogeneous nanoparticles in MGF SA. The supermolecules in MGF SA significantly enhanced its anti-inflammatory activity, primarily affecting the NF-κB signaling pathway and the biosynthesis and metabolism of arginine in RAW264.7 inflammatory cells. Current study displayed that co-decocting herbal medicine were beneficial to the treatment of diseases than the mixture of the single herbs’ extraction. Graphical Abstract

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Zhao, Xiying, Yahui Liu, Meiping Li, Hongyan Li, Qing Zhang, and Qing Lv. "Differential analysis of volatiles in five types of mosquito-repellent products by chemometrics combined with headspace GC-Orbitrap HRMS nontargeted detection." Talanta, November 2023, 125443. http://dx.doi.org/10.1016/j.talanta.2023.125443.

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Tang, Caiming, Ruifen Zheng, Qiuxin Huang, Songsong Xiong, Yizhe Zhu, Yutao Liang, Yan-Hong Zeng, Xiao-Jun Luo, and Bi-Xian Mai. "Nontarget and Comprehensive Analyses of Halogenated Organic Additives in Electrical Product Plastics by GC-NCI-Q-Orbitrap-HRMS and Cl/Br-Screening Algorithms." Analytical Chemistry, June 19, 2023. http://dx.doi.org/10.1021/acs.analchem.3c01422.

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Tang, Caiming, Guangshi Chen, Yutao Liang, Jianbo Liao, Hui Lin, Chenchen Huang, Yanhong Zeng, Xiaojun Luo, Xianzhi Peng, and Bixian Mai. "Nontarget analysis and comprehensive characterization of halogenated organic pollutants by GC-Q-Orbitrap-HRMS in association with chromatogram segmentation and Cl/Br-specific screening algorithms." Analytica Chimica Acta, July 2022, 340171. http://dx.doi.org/10.1016/j.aca.2022.340171.

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Journal articles on the topic 'GC-HRMS Orbitrap'

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