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Characterization of Arabica and Robusta volatile coffees composition by reverse carrier gas headspace gas chromatography-mass spectrometry based on a statistical approach.

ABSTRACT: Nineteen samples of Arabica and 14 of Robusta coming from various plantation were analysed by dynamic headspace capillary gas chromatography-mass spectrometry to characterize the volatile fraction of green and roasted samples and the relationships of the same species with geographical origin. As concerns green beans, Arabica species appear characterized by high content of n-hexanol, furfural and amylformate, while Robusta species by greater content of ethylpyrazine, dimethylsulfone and 2-heptanone. Four variables, 4-methyl-2,3-dihydrofuran, n-hexanol, limonene and nonanal, appear involved in the characterization of the geographical origin of the analysed samples. The volatile fraction of the roasted Arabica samples, appear characterized by high content of pyridine, diacetyl, propylformate, acetone and 2,3-pentanedione, while Robusta samples by high content of methylbutyrate, 2,3-dimethylpyrazine and 3-hexanone. Considering geographical origin of the analysed samples, four compounds appear involved, in particular 2-butanone, methylbutyrate, methanol and ethylformate. Very accurate (error rate lower than 5%) rules to classify samples as Arabica or Robusta according to their compounds profile were developed.

SUBMITTER: Procida G

PROVIDER: S-EPMC7492344 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Variability of single bean coffee volatile compounds of Arabica and robusta roasted coffees analysed by SPME-GC-MS.

Project description:We report on the analysis of volatile compounds by SPME-GC-MS for individual roasted coffee beans. The aim was to understand the relative abundance and variability of volatile compounds between individual roasted coffee beans at constant roasting conditions. Twenty-five batches of Arabica and robusta species were sampled from 13 countries, and 10 single coffee beans randomly selected from each batch were individually roasted in a fluidised-bed roaster at 210 °C for 3 min. High variability (CV = 14.0-53.3%) of 50 volatile compounds in roasted coffee was obtained within batches (10 beans per batch). Phenols and heterocyclic nitrogen compounds generally had higher intra-batch variation, while ketones were the most uniform compounds (CV < 20%). The variation between batches was much higher, with the CV ranging from 15.6 to 179.3%. The highest variation was observed for 2,3-butanediol, 3-ethylpyridine and hexanal. It was also possible to build classification models based on geographical origin, obtaining 99.5% and 90.8% accuracy using LDA or MLR classifiers respectively, and classification between Arabica and robusta beans. These results give further insight into natural variation of coffee aroma and could be used to obtain higher quality and more consistent final products. Our results suggest that coffee volatile concentration is also influenced by other factors than simply the roasting degree, especially green coffee composition, which is in turn influenced by the coffee species, geographical origin, ripening stage and pre- and post-harvest processing.

| S-EPMC5960070 | biostudies-literature

Characterization of Arabica and Robusta Coffees by Ion Mobility Sum Spectrum.

Project description:Aroma is one of the main characteristics of coffee specimens. Different mixtures of Arabica and Robusta coffees are usually found in the market to offer specific aroma or flavor profiles to consumers. However, the mixed samples or their proportions are not always identified in the product labels. Since the price of Arabica is much higher than that of Robusta, this lack of information is not only an economical issue but a possible fraud to consumers, besides the potential allergic reaction that these mixtures may trigger in some individuals. In this paper, two sample preparation techniques were compared before the analysis of the total volatile organic compounds (VOCs) found in Robusta, Arabica, and in the mixture from both coffee types. The comparison of the signals obtained from the analyses showed that the VOCs concentration levels obtained from the headspace (HS) analyses were clearly higher than those obtained from the pre-concentration step where an adsorbent, an active charcoal strip (ACS + HS), was used. In the second part of this study, the possibility of using the headspace gas-chromatography ion mobility spectrometry (HS-GC-IMS) for the discrimination between Arabica, Robusta, and mixed coffee samples (n = 30) was evaluated. The ion mobility sum spectrum (IMSS) obtained from the analysis of the HS was used in combination with pattern recognition techniques, namely linear discrimination analysis (LDA), as an electronic nose. The identification of individual compounds was not carried out since chromatographic information was not used. This novel approach allowed the correct discrimination (100%) of all of the samples. A characteristic fingerprint for each type of coffee for a fast and easy identification was also developed. In addition, the developed method is ecofriendly, so it is a good alternative to traditional approaches.

| S-EPMC7309026 | biostudies-literature

Analysis of the Volatile Components in Selaginella doederleinii by Headspace Solid Phase Microextraction-Gas Chromatography-Mass Spectrometry.

Project description:Selaginella doederleinii (SD) is a perennial medicinal herb widely distributed in China. In this study, the volatile components of SD from two regions (24 batches), namely Zhejiang and Guizhou, were determined by combining headspace solid phase microextraction and gas chromatography-mass spectrometry (HS-SPME/GC-MS). After investigating different influence factors, the optimal conditions for extraction were as follows: The sample amount of 1 g, the polydimethylsiloxane-divinylbenzene (PDMS-DVB) fiber of 65 µm, the extraction time of 20 min, and the extraction temperature of 100 °C. Based on the above optimum conditions, 58 volatiles compounds, including 20 terpenes, 11 alkanes, 3 alcohols, 6 ketones, 3 esters, 11 aldehydes, 1 ether, 1 aromatic, 1 phenol, and 1 furan, were found and identified in SD. Furthermore, hierarchical cluster analysis and principal component analysis were successfully applied to distinguish the chemical constituents of SD from two regions. Additionally, anethol, zingerone, 2,4-di-tert-butylphenol, ledene, hexyl hexanoate, α-cadinol, phytone, hinesol, decanal, octadecene, cedren, 7-tetradecene, copaene, β-humulene, 2-butyl-2-octenal, tetradecane, cedrol, calacorene, 6-dodecanone, β-caryophyllene, 4-oxoisophorone, γ-nonanolactone, 2-pentylfuran, 1,2-epoxyhexadecane, carvacrol, n-pentadecane, diisobutyl phthalate, farnesene, n-heptadecane, linalool, 1-octen-3-ol, phytane, and β-asarone were selected as the potential markers for discriminating SD from 24 habitats in Zhejiang and Guizhou by partial least squares discrimination analysis (PLS-DA). This study revealed the differences in the components of SD from different regions, which could provide a reference for the future quality evaluation.

| S-EPMC6982779 | biostudies-literature

Changes in the Volatile Components of Candied Kumquats in Different Processing Methodologies with Headspace-Gas Chromatography-Ion Mobility Spectrometry.

Project description:The effects of two different processing methods on the volatile components of candied kumquats were investigated via headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS). The characteristic volatile fingerprints of fresh kumquats (FKs), vacuum sugaring osmosis combined with hot-air drying kumquats (VS-ADKs), and atmospheric pressure sugaring osmosis combined with hot-air drying kumquats (AS-ADKs) were established using 3D topographic plots. From the fingerprints, 40 signal peaks for 22 compounds were confirmed and quantified in all types of kumquats, namely, two terpenes, four esters, seven aldehydes, three ketones, and six alcohols. 3-Pentanone was identified as the major component of FKs; followed by 1-hexanol and the Z-3-hexen-1-ol dimer. The hexanal dimer, 2-hexen-1-ol, and the ethyl acetate dimer were the major markers of VS-ADKs. Benzaldehyde and furfurol were the prominent constituent parts of AS-ADKs. Compared with that in FKs, the pentanal and dimethyl ketone contents of VS-ADKs and AS-ADKs exhibited a dramatic increase (p < 0.05). By contrast, the change in ethanol dimer tended to decrease (p < 0.05). Principal component analysis (PCA) clearly showed that the samples, which were distributed in a separate space could be well-distinguished. Furthermore, the similarity of different processed kumquats and their corresponding volatile components was demonstrated via heat map clustering analysis. The results confirmed the potential of HS-GC-IMS-based approaches to evaluate processed kumquats with various volatile profiles.

| S-EPMC6749507 | biostudies-literature

Derivatization-free determination of short-chain volatile amines in human plasma and urine by headspace gas chromatography-mass spectrometry.

Project description:BackgroundShort-chain volatile amines (SCVA) are an interesting compound class playing crucial roles in physiological and toxicological human settings. Dimethylamine (DMA), trimethylamine (TMA), diethylamine (DEA), and triethylamine (TEA) were investigated in detail.MethodsHeadspace gas chromatography coupled to mass spectrometry (HS-GC-MS) was used for the simultaneous qualitative and quantitative determination of four SCVA in different human body fluids. Four hundred microliters of Li-heparin plasma and urine were analyzed after liberation of volatile amines under heated conditions in an aqueous alkaline and saline environment. Target analytes were separated on a volatile amine column and detected on a Thermo DSQ II mass spectrometer scheduled in single ion monitoring mode.ResultsChromatographic separation of selected SCVA was done within 7.5 minutes. The method was developed and validated with respect to accuracy, precision, recovery and stability. Accuracy and precision criteria were below 12% for all target analytes at low and high levels. The selected extraction procedure provided recoveries of more than 92% from both matrices for TMA, DEA and TEA. The recovery of DMA from Li-heparin plasma was lower but still in the acceptable range (>75%). The newly validated method was successfully applied to plasma and urine samples from healthy volunteers. Detected concentrations of endogenous metabolites DMA and TMA are comparable to already known reference ranges.ConclusionHerein, we describe the successful development and validation of a reliable and broadly applicable HS-GC-MS procedure for the simultaneous and quantitative determination of SCVA in human plasma and urine without relying on derivatization chemistry.

| S-EPMC7031570 | biostudies-literature

Characterization of Volatile Component Changes in Jujube Fruits during Cold Storage by Using Headspace-Gas Chromatography-Ion Mobility Spectrometry.

Project description:Volatile components in jujube fruits from Zizyphus jujuba Mill. cv. Dongzao (DZ) and Zizyphus jujuba Mill. cv. Jinsixiaozao (JS) were analyzed under different cold storage periods via headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS). Results identified 53 peaks that corresponded to 47 compounds and were mostly alcohols, aldehydes, esters, and ketones. Differences in the volatile components of jujube fruits were revealed in topographic plots and fingerprints. For DZ, 3-pentanone was the characteristic component of fresh fruits. After storage for 15 days, dipropyl disulfide became the most special substance. Moreover, when stored for 30 and 45 days, the fruits had some same volatile components, like 2-pentyl furan and diallyl sulfide. However, for DZ stored for 60 days, esters were the prominent constituent of the volatile components, simultaneously, some new alcohols appeared. For JS, 2-ethyl furan was the representative of fresh fruits, and 2-butoxyethanol content was the most abundant after 15 and 30 days of storage. Different from that in DZ, the content of ester in JS increased after storage for 45 days. Substances such as amyl acetate dimer, methyl salicylate, and linalool greatly contributed to the jujube flavor during the late storage period. Principal component analysis (PCA) showed that fresh samples and refrigerated fruits were effectively distinguished. Heat map clustering analysis displayed the similarity of volatile components in different samples and was in accordance with PCA results. Hence, the volatile components of jujube fruits can be readily identified via HS-GC-IMS, and jujube fruits can be classified at different periods based on the difference of volatile components.

| S-EPMC6864690 | biostudies-literature

Analysis of volatile compounds in pork from four different pig breeds using headspace solid-phase micro-extraction/gas chromatography-mass spectrometry.

Project description:PurposeThe volatile compounds that contribute to the flavor of pork are unknown. Therefore, the present study aimed to determine the differences in volatile compounds from pork meats of four different pig breeds using headspace solid-phase micro-extraction (HS-SPME)/gas chromatography-mass spectrometry (GC-MS).MethodsPiglets from four breeds (8/breed) (crossbred Ziwuling Sus scrofa [SUS] and purebreds Bamei pig [BAM], American Yorkshire pig [YOK], and Hezuo pig [HZP]) were selected. Characteristics of meat were measured. HS-SPME/GC-MS were used to analyze the volatile compounds of the meats.ResultsThe tenderness, taste, succulence, and broth flavor of the BAM and HZP were good. One hundred and eight volatile compounds with known molecular formulas were identified in BAM, 106 in SUS, 98 in YOK, and 98 in HZP. Sixty-four common volatile compounds were found in all four breeds. The highest relative amount of volatile compounds was found in the BAM. The compounds which may contribute to the flavor of pork were 3-methyl-1-butanol, 1-nonanal, octanal, hexanal, 2-pentyl-furan, 1-penten-3-one, N-morpholinomethyl-isopropyl-sulfide, methyl butyrate, and (E,E)-2, 4-decadienal.ConclusionThe volatile compounds in pork belong to several classes, and the highest relative amount of volatile compounds was found in BAM.

| S-EPMC6475761 | biostudies-literature

Assessment and Classification of Volatile Profiles in Melon Breeding Lines Using Headspace Solid-Phase Microextraction Coupled with Gas Chromatography-Mass Spectrometry.

Project description:Cucumis melo L is one of the most commercial and economical crops in the world with several health beneficial compounds as such carotenoids, amino acids, vitamin A and C, minerals, and dietary fiber. Evaluation of the volatile organic compounds (VOCs) in different melon (Cucumis melo L.) breeding lines provides useful information for improving fruit flavor, aroma, and antimicrobial levels. In this study, the VOCs in 28 melon breeding lines harvested in 2019 were identified and characterized using head space solid-phase microextraction (HS-SPME) coupled with gas chromatography-mass spectrometry (GC-MS). This identified 113 VOCs with significant differences in composition and contents of among the breeding lines, including 15 esters, 27 aldehydes, 35 alcohols, 14 ketones, 4 acids, 10 hydrocarbons, 5 sulfurs, and 3 other compounds. The highest average contents of all the VOCs were found in BL-30 (13,973.07 µg/kg FW) and the lowest were in BL-22 (3947.13 µg/kg FW). BL-9 had high levels of carotenoid-derived VOCs. The compounds with the highest contents were benzaldehyde, geranylacetone, and β-ionone. Quality parameters such as color and sugar contents of melons were also measured. All the melon color readings were within the typical acceptable range. BL-22 and BL-14 had the highest and lowest sugar contents, respectively. Principal component analysis (PCA) produced diverse clusters of breeding lines based on flavor and aroma. BL-4, BL-7, BL-12, BL-20, and BL-30 were thus selected as important breeding lines based on their organoleptic, antimicrobial, and health-beneficial properties.

| S-EPMC8540282 | biostudies-literature

Identification of Volatile Compounds and Selection of Discriminant Markers for Elephant Dung Coffee Using Static Headspace Gas Chromatography-Mass Spectrometry and Chemometrics.

Project description:Elephant dung coffee (Black Ivory Coffee) is a unique Thai coffee produced from Arabica coffee cherries consumed by Asian elephants and collected from their feces. In this work, elephant dung coffee and controls were analyzed using static headspace gas chromatography hyphenated with mass spectrometry (SHS GC-MS), and chemometric approaches were applied for multivariate analysis and the selection of marker compounds that are characteristic of the coffee. Seventy-eight volatile compounds belonging to 13 chemical classes were tentatively identified, including six alcohols, five aldehydes, one carboxylic acid, three esters, 17 furans, one furanone, 13 ketones, two oxazoles, four phenolic compounds, 14 pyrazines, one pyridine, eight pyrroles and three sulfur-containing compounds. Moreover, four potential discriminant markers of elephant dung coffee, including 3-methyl-1-butanol, 2-methyl-1-butanol, 2-furfurylfuran and 3-penten-2-one were established. The proposed method may be useful for elephant dung coffee authentication and quality control.

| S-EPMC6222725 | biostudies-literature

A Full Evaporation Static Headspace Gas Chromatography Method with Nitrogen Phosphorous Detection for Ultrasensitive Analysis of Semi-volatile Nitrosamines in Pharmaceutical Products.

Project description:The recent detection of potent carcinogenic nitrosamine impurities in several human medicines has triggered product recalls and interrupted the supply of critical medications for hundreds of millions of patients, illuminating the need for increased testing of nitrosamines in pharmaceutical products. However, the development of analytical methods for nitrosamine detection is challenging due to high sensitivity requirements, complex matrices, and the large number and variety of samples requiring testing. Herein, we report an analytical method for the analysis of a common nitrosamine, N-nitrosodimethylamine (NDMA), in pharmaceutical products using full evaporation static headspace gas chromatography with nitrogen phosphorous detection (FE-SHSGC-NPD). This method is sensitive, specific, accurate, and precise and has the potential to serve as a universal method for testing all semi-volatile nitrosamines across different drug products. Through elimination of the detrimental headspace-liquid partition, a quantitation limit of 0.25 ppb is achieved for NDMA, a significant improvement upon traditional LC-MS methods. The extraction of nitrosamines directly from solid sample not only simplifies the sample preparation procedure but also enables the method to be used for different products as is or with minor modifications, as demonstrated by the analysis of NDMA in 10+ pharmaceutical products. The in situ nitrosation that is commonly observed in GC methods for nitrosamine analysis was completely inhibited by the addition of a small volume solvent containing pyrogallol, phosphoric acid, and isopropanol. Employing simple procedures and low-cost instrumentation, this method can be implemented in any analytical laboratory for routine nitrosamine analysis, ensuring patient safety and uninterrupted supply of critical medications. Graphical Abstract.

| S-EPMC8817102 | biostudies-literature

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