scholarly journals Tracking the Progression of Triple Negative Mammary Tumors over Time by Chemometric Analysis of Urinary Volatile Organic Compounds

Cancers ◽  
2021 ◽  
Vol 13 (6) ◽  
pp. 1462
Author(s):  
Mark Woollam ◽  
Luqi Wang ◽  
Paul Grocki ◽  
Shengzhi Liu ◽  
Amanda P. Siegel ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Volatile Organic Compounds ◽  
Organic Compounds ◽  
Triple Negative ◽  
Solid Phase ◽  
Univariate Analysis ◽  
Principal Component ◽  
Linear Discriminant ◽  
Volatile Organic ◽  
Over Time

Previous studies have shown that volatile organic compounds (VOCs) are potential biomarkers of breast cancer. An unanswered question is how urinary VOCs change over time as tumors progress. To explore this, BALB/c mice were injected with 4T1.2 triple negative murine tumor cells in the tibia. This typically causes tumor progression and osteolysis in 1–2 weeks. Samples were collected prior to tumor injection and from days 2–19. Samples were analyzed by headspace solid phase microextraction coupled to gas chromatography–mass spectrometry. Univariate analysis identified VOCs that were biomarkers for breast cancer; some of these varied significantly over time and others did not. Principal component analysis was used to distinguish Cancer (all Weeks) from Control and Cancer Week 1 from Cancer Week 3 with over 90% accuracy. Forward feature selection and linear discriminant analysis identified a unique panel that could identify tumor presence with 94% accuracy and distinguish progression (Cancer Week 1 from Cancer Week 3) with 97% accuracy. Principal component regression analysis also demonstrated that a VOC panel could predict number of days since tumor injection (R2 = 0.71 and adjusted R2 = 0.63). VOC biomarkers identified by these analyses were associated with metabolic pathways relevant to breast cancer.

scholarly journals Extraction and Identification of Volatile Organic Compounds Emitted by Fragrant Flowers of Three Tillandsia Species by HS-SPME/GC-MS

Metabolites ◽  
2021 ◽  
Vol 11 (9) ◽  
pp. 594
Author(s):  
Mame-Marietou Lo ◽  
Zohra Benfodda ◽  
David Bénimélis ◽  
Jean-Xavier Fontaine ◽  
Roland Molinié ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Volatile Organic Compounds ◽  
Volatile Compounds ◽  
Organic Compounds ◽  
Solid Phase Microextraction ◽  
Solid Phase ◽  
Principal Component ◽  
Chemical Diversity ◽  
Volatile Organic ◽  
First Time

Numerous volatile organic compounds (VOCs) with a large chemical diversity are emitted by plant flowers. They play an important role in the ecology of plants, such as pollination, defense, adaptation to their environment, and communication with other organisms. The Tillandsia genus belongs to the Bromeliaceae family, and most of them are epiphytes. The aromatic profile of the Tillandsia genus is scarcely described. In this study, we use the headspace solid phase microextraction (HS-SPME) coupled with gas chromatography combined with mass spectrometry (GC-MS) method developed in our laboratory to explore the chemical diversity of the VOCs of fragrant flowers of three species of the genus Tillandsia. We were able to identify, for the first time, 66 volatile compounds (monoterpenes, sesquiterpenes, phenylpropanoids, and other compounds). We identified 30 compounds in T. xiphioides, 47 compounds in T. crocata, and 43 compounds in T. caliginosa. Only seven compounds are present in all the species studied. Comparison of the volatile compounds profiles by principal component analysis (PCA) between T. xiphoides, T. crocata, and T. caliginosa species showed a clear difference in the floral emissions of the studied species. Moreover, floral VOCs profiles allowed to differentiate two forms of T. xiphioides and of T. crocata.

scholarly journals Comparison of Volatile Organic Compounds of Sideritis romana L. and Sideritis montana L. from Croatia

Molecules ◽  
2021 ◽  
Vol 26 (19) ◽  
pp. 5968
Author(s):  
Tihana Marić ◽  
Maja Friščić ◽  
Zvonimir Marijanović ◽  
Željan Maleš ◽  
Igor Jerković
Keyword(s):  
Volatile Organic Compounds ◽  
Organic Compounds ◽  
Solid Phase ◽  
Principal Component ◽  
Gas Chromatography Mass Spectrometry ◽  
Fiber Types ◽  
Traditional Use ◽  
Monoterpene Hydrocarbons ◽  
Native Populations ◽  
Volatile Organic

A study on the headspace volatile organic compounds (VOCs) profile of native populations of Sideritis romana L. and Sidertis montana L., Lamiaceae, from Croatia is reported herein, to elucidate the phytochemical composition of taxa from this plant genus, well-known for traditional use in countries of the Mediterranean and the Balkan region. Headspace solid-phase microextraction (HS-SPME), using divinylbenzene/carboxene/polydimethylsiloxane (DVB/CAR/PDMS) or polydimethylsiloxane/divinylbenzene (PDMS/DVB) fiber, coupled with gas chromatography-mass spectrometry (GC-MS) was applied to analyze the dried aerial parts of six native populations in total. Furthermore, principal component analysis (PCA) was conducted on the volatile constituents with an average relative percentage ≥1.0% in at least one of the samples. Clear separation between the two species was obtained using both fiber types. The VOCs profile for all investigated populations was characterized by sesquiterpene hydrocarbons, followed by monoterpene hydrocarbons, except for one population of S. romana, in which monoterpene hydrocarbons predominated. To our knowledge, this is the first report on the VOCs composition of natural populations of S. romana and S. montana from Croatia as well as the first reported HS-SPME/GC-MS analysis of S. romana and S. montana worldwide.

scholarly journals Use of solid phase microextraction to identify volatile organic compounds in brazilian wines from different grape varieties

2018 ◽  
Vol 21 (0) ◽  
Author(s):  
Natália Cristina Morais Fernandes ◽  
Fátima de Cássia Oliveira Gomes ◽  
Cleverson Fernando Garcia ◽  
Mariana de Lourdes Almeida Vieira ◽  
Ana Maria de Resende Machado
Keyword(s):  
Volatile Organic Compounds ◽  
Organic Compounds ◽  
Solid Phase Microextraction ◽  
Solid Phase ◽  
Principal Component ◽  
Wine Industry ◽  
Gas Chromatography Mass Spectrometry ◽  
Wine Production ◽  
Volatile Organic ◽  
Grape Varieties

Abstract The Brazilian wine industry has shown significant growth in recent years and the insertion of new concepts, such as geographical indications as signs of quality, has placed Brazil in tune with the tendencies of world wine production. The aim of this work was to apply the Solid Phase Microextraction technique in combination with Gas Chromatography-Mass Spectrometry to study Brazilian wines made from different grape varieties, in order to separate and identify their volatile organic compounds. These substances were identified by comparisons between the spectra obtained with those presented in the NIST library database, and by comparisons with linear retention indices and literature data. The amounts of the compounds were calculated based on the total peak areas of the chromatograms. Forty-seven volatile compounds were identified and grouped into alcohols, aldehydes, fatty acids, esters, hydrocarbons, ketones and terpenes. Most of them belonged to the ester function, conferring a fruity aroma on the wines. The alcohols may have originated from the yeast metabolism, contributing to the alcoholic and floral aromas. Ethyl lactate, 1-hexanol and diethyl maleate were identified in all the varieties, except Merlot. Decanal, methyl citronellate, (E)-2-hexenyl-3-methylbutyrate were only found in Merlot, while 2,3-butanediol was only present in the Tannat wines. 2-Phenylethanol was present in all varieties and is recognized as giving pleasant rose and honey attributes to wines. This study showed that the volatile profile of red wines is mainly characterized by esters and higher alcohols. The statistical analysis of the comparison of averages showed a greater amount of averages significantly different in the relative areas of Merlot wine. The Principal Component Analysis showed one grouping composed only of the Merlot wine samples, and this was probably related to the existence of the volatile organic compounds that were specifically identified in these wines.

scholarly journals Simulation and Non-Invasive Testing of Vinegar Storage Time by Olfaction Visualization System and Volatile Organic Compounds Analysis

Foods ◽  
2021 ◽  
Vol 10 (3) ◽  
pp. 532
Author(s):  
Hao Lin ◽  
Jinjin Lin ◽  
Benteng Song ◽  
Quansheng Chen
Keyword(s):  
Volatile Organic Compounds ◽  
Organic Compounds ◽  
Storage Time ◽  
Recognition Rate ◽  
Principal Component ◽  
Reaction Chamber ◽  
Visualization System ◽  
Linear Discriminant ◽  
Air Inlet ◽  
Volatile Organic

An olfactory visualization system conducts a qualitative or quantitative analysis of volatile organic compounds (VOCs) by utilizing the sensor array made of color sensitive dyes. The reaction chamber is important to the sensor array’s sufficient and even exposure to VOCs. In the current work, a reaction chamber with an arc baffle embedded in the front of the air inlet for drainage effect was designed. The velocity of field and particle distribution of flow field in the reaction chamber was simulated by COMSOL Multiphysics. Through repeated simulation, the chamber achieved optimal result when the baffle curvature was 3.1 and the vertical distance between the baffle front end and the air inlet was 1.6 cm. Under the new reaction chamber, principal component analysis (PCA) and linear discriminant analysis (LDA) were employed to identify vinegar samples with different storage time through analyzing their VOCs. The LDA model achieved optimal performance when 8 principal components (PCs) were used, and the recognition rate was 95% in both training and prediction sets. The new reaction chamber could improve the stability and precision of an olfactory visualization system for VOCs analysis, and achieve the accurate differentiation and rapid discrimination of Zhenjiang vinegar with different storage time.

A Novel Method for the Analysis of Volatile Organic Compounds (VOCs) from Red Flour Beetle Tribolium castaneum (H.) using Headspace-SPME Technology

2020 ◽  
Vol 16 (4) ◽  
pp. 404-412 ◽  
Author(s):  
Ihab Alnajim ◽  
Manjree Agarwal ◽  
Tao Liu ◽  
YongLin Ren
Keyword(s):  
Volatile Organic Compounds ◽  
Organic Compounds ◽  
Tribolium Castaneum ◽  
Solid Phase ◽  
Chemical Signals ◽  
Red Flour Beetle ◽  
Specific Chemical ◽  
Flour Beetle ◽  
Volatile Organic ◽  
Spme Fibre

Background: The red flour beetle, Tribolium castaneum (Herbst) (Coleoptera: Tenebrionidae) is one of the world’s most serious stored grain insect pests. A method of early and rapid identification of red flour beetle in stored products is urgently required to improve control options. Specific chemical signals identified as Volatile Organic Compounds (VOCs) that are released by the beetle can serve as biomarkers. Methods: The Headspace Solid Phase Microextraction (HS-SPME) technique and the analytical conditions with GC and GCMS were optimised and validated for the determination of VOCs released from T. castaneum. Results: The 50/30 μm DVB/CAR/PDMS SPME fibre was selected for extraction of VOCs from T. castaneum. The efficiency of extraction of VOCs was significantly affected by the extraction time, temperature, insect density and type of SPME fibre. Twenty-three VOCs were extracted from insects in 4 mL flask at 35 ± 1°C for four hours of extraction and separated and identified with gas chromatography-mass spectroscopy. The major VOCs or chemical signals from T. castaneum were 1-pentadecene, p-Benzoquinone, 2-methyl- and p-Benzoquinone, 2-ethyl. Conclusion: This study showed that HS-SPME GC technology is a robust and cost-effective method for extraction and identification of the unique VOCs produced by T. castaneum. Therefore, this technology could lead to a new approach in the timely detection of T. castaneum and its subsequent treatment.

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