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1.
Boal, Malvasia, Sercial and Verdelho are the main white grape varieties used in Madeira wine production. To estimate the free fraction of varietal aroma compounds of these varieties, 39 samples of musts were analysed to determine their content of monoterpenols and C13 norisoprenoids (terpenoids), using dynamic headspace solid-phase microextraction coupled with gas chromatography-mass spectrometry. The r-values for linearity studies of the analytical method used, varied between 0.977 (nerolidol) and 0.999 (linalool). The repeatability for each compound varied between 2.5% (citronellol) and 11.8% (β-ionone).The mean values from three vintages (1998, 1999 and 2000) confirmed that these musts have differentiated contents of terpenoids. In opposition to Verdelho musts, Malvasia showed the highest free terpenoids content. In order to establish relations between the compounds and the varieties under investigation, principal component analysis and linear discriminant analysis were applied to the data, revealing a good separation and classification power between the four groups as a function of varietal origin. 相似文献
2.
Feature extraction and selection from volatile compounds for analytical classification of Chinese red wines from different varieties 总被引:1,自引:0,他引:1
Jian Zhang Li Li Nianfa Gao Depei Wang Qiang Gao Shengping Jiang 《Analytica chimica acta》2010,662(2):137-271
This work was undertaken to evaluate whether it is possible to determine the variety of a Chinese wine on the basis of its volatile compounds, and to investigate if discrimination models could be developed with the experimental wines that could be used for the commercial ones. A headspace solid-phase microextraction gas chromatographic (HS-SPME-GC) procedure was used to determine the volatile compounds and a blind analysis based on Ac/Ais (peak area of volatile compound/peak area of internal standard) was carried out for statistical purposes. One way analysis of variance (ANOVA), principal component analysis (PCA) and stepwise linear discriminant analysis (SLDA) were used to process data and to develop discriminant models. Only 11 peaks enabled to differentiate and classify the experimental wines. SLDA allowed 100% recognition ability for three grape varieties, 100% prediction ability for Cabernet Sauvignon and Cabernet Gernischt wines, but only 92.31% for Merlot wines. A more valid and robust way was to use the PCA scores to do the discriminant analysis. When we performed SLDA this way, 100% recognition ability and 100% prediction ability were obtained. At last, 11 peaks which selected by SLDA from raw analysis set had been identified. When we demonstrated the models using commercial wines, the models showed 100% recognition ability for the wines collected directly from winery and without ageing, but only 65% for the others. Therefore, the varietal factor was currently discredited as a differentiating parameter for commercial wines in China. Nevertheless, this method could be applied as a screening tool and as a complement to other methods for grape base liquors which do not need ageing and blending procedures. 相似文献
3.
The aroma profile of cocoa products was investigated by headspace solid-phase micro-extraction (HS-SPME) combined with gas chromatography–mass spectrometry (GC–MS). SPME fibers coated with 100 μm polydimethylsiloxane coating (PDMS), 65 μm polydimethylsiloxane/divinylbenzene coating (PDMS-DVB), 75 μm carboxen/polydimethylsiloxane coating (CAR-PDMS) and 50/30 μm divinylbenzene/carboxen on polydimethylsiloxane on a StableFlex fiber (DVB/CAR-PDMS) were evaluated. Several extraction times and temperature conditions were also tested to achieve optimum recovery. Suspensions of the samples in distilled water or in brine (25% NaCl in distilled water) were investigated to examine their effect on the composition of the headspace. The SPME fiber coated with 50/30 μm DVB/CAR-PDMS afforded the highest extraction efficiency, particularly when the samples were extracted at 60 °C for 15 min under dry conditions with toluene as an internal standard. Forty-five compounds were extracted and tentatively identified, most of which have previously been reported as odor-active compounds. The method developed allows sensitive and representative analysis of cocoa products with high reproducibility. Further research is ongoing to study chocolate making processes using this method for the quantitative analysis of volatile compounds contributing to the flavor/odor profile. 相似文献
4.
A suitable analytical procedure based on static headspace solid-phase microextraction (SPME) followed by thermal desorption gas chromatography-ion trap mass spectrometry detection (GC-(ITD)MS), was developed and applied for the qualitative and semi-quantitative analysis of volatile components of Portuguese Terras Madeirenses red wines. The headspace SPME method was optimised in terms of fibre coating, extraction time, and extraction temperature. The performance of three commercially available SPME fibres, viz. 100 mum polydimethylsiloxane; 85 mum polyacrylate, PA; and 50/30 mum divinylbenzene/carboxen on polydimethylsiloxane, was evaluated and compared. The highest amounts extracted, in terms of the maximum signal recorded for the total volatile composition, were obtained with a PA coating fibre at 30 degrees C during an extraction time of 60 min with a constant stirring at 750 rpm, after saturation of the sample with NaCl (30%, w/v). More than sixty volatile compounds, belonging to different biosynthetic pathways, have been identified, including fatty acid ethyl esters, higher alcohols, fatty acids, higher alcohol acetates, isoamyl esters, carbonyl compounds, and monoterpenols/C(13)-norisoprenoids. 相似文献
5.
A useful approach for the differentiation of wines according to geographical origin based on global volatile patterns 下载免费PDF全文
In this study, the feasibility of solid‐phase extraction combined with gas chromatography and mass spectrometry in tandem with partial least squares discriminant analysis was evaluated as a useful strategy to differentiate wines according to geographical origin (Azores, Canary and Madeira Islands) and types (white, red and fortified wine) based on their global volatile patterns. For this purpose, 34 monovarietal wines from these three wine grape‐growing regions were investigated, combining the high throughput extraction efficiency of the solid‐phase extraction procedure with the separation and identification ability. The partial least squares discriminant analysis results suggested that Madeira wines could be clearly discriminated from Azores and Canary wines. Madeira wines are mainly characterized by 2‐ethylhexan‐1‐ol, 3,5,5‐trimethylhexan‐1‐ol, ethyl 2‐methylbutanoate, ethyl dl ‐2‐hydroxycaproate, decanoic acid, 3‐methylbutanoic acid, and (E)‐whiskey lactone, whereas 3‐ethoxypropan‐1‐ol, 1‐octen‐3‐ol, (Z)‐3‐hexenyl butanoate, 4‐(methylthio)‐1‐butanol, ethyl 3‐hydroxybutanoate, isoamyl lactate, 4‐methylphenol, γ‐octalactone and 4‐(methylthio)‐1‐butanol, are mainly associated with Azores and Canary wines. The data obtained in this study revealed that solid‐phase extraction combined with gas chromatography and quadrupole mass spectrometry data and partial least squares discriminant analysis provides a suitable tool to discriminate wines, both in terms of geographical origin as well as wine type and vintage. 相似文献
6.
A dynamic headspace solid-phase microextraction methodology was developed for analysis of varietal aroma compounds in must and Madeira wine samples, a spirit wine with an ethanol content of 18% (v/v). The factors with influence in the headspace solid-phase microextraction efficiency such as: fibre coating, extraction time and temperature, pH, ionic strength, ethanol content, desorption time and temperature, were optimised and the method validated. The best results were obtained for a 85 μm polyacrylate fibre, with a 60 min headspace for must and 120 min for wine samples, in a 2.4 ml sample at 40 °C with 30% of NaCl. The extract is injected in the splitless mode in a GC-MS Varian system, Saturn III, and separated on a Stabilwax capillary column. The linear dynamic range of the method covers the normal range of occurrence of analytes in wine with typical r2 between 0.985 (β-ionone) and 0.998 (linalool) for musts and between 0.980 (α-terpineol) and 0.999 (linalool) for must and wine samples, respectively. For must samples the reproducibility ranges from 2.5% (citronellol) to 14.4% (nerolidol) (as R.S.D.), and from 4.8% (citronellol) to 14.2% (nerolidol) for wine samples. The analysis of spiked samples has shown that matrix effects do not significantly affect method performance. Limits of detection obtained are in low μg l−1 range for all compounds analysed in this study. 相似文献
7.
Head-space solid-phase microextraction (HS-SPME) coupled to gas-chromatography-mass spectrometry was developed and applied to obtain the volatile aromatic fingerprints of three typical Italian wines, Valpolicella, Amarone and Recioto, all produced in the restricted geographical area of Valpolicella (Veneto, Italy) with the same grape cultivars within the regulations of a rigid disciplinary of production. Differences between the three typologies are mainly linked to the different withering times to which grapes are subjected before vinification, which strongly influences the concentration and the development of volatile aroma compounds. A total of 22 different wines (7 Valpolicella, 10 Amarone and 5 Recioto) were characterised in terms of aromatic volatile profile with the aim to distinguish the different products and to evaluate the possibility to differentiate the same product from different brands. For the chemometric evaluation of the data one-way analysis of variance (ANOVA), principal component analysis (PCA) and hierarchical cluster analysis (HCA) were tested. All the chemometric tools employed allow to differentiate between the three products. More intriguing is the ability of the chemometric approach to differentiate between the same product (Amarone, Recioto) from different winery, thus showing the potential of this approach to characterize the brand-dependent typicality of wines, which is usually related to subtle technological differences which nevertheless have strong influences on the organoleptic characteristics of the products. 相似文献
8.
《Analytical letters》2012,45(3):433-452
The volatile compounds of 85 regional apricot cultivars native to China were characterized by headspace-solid phase microextraction coupled with gas chromatography–mass spectrometry. A total of 156 volatile compounds were tentatively detected, 62 of which were identified in apricots for the first time. The composition and concentration of the volatile compounds varied greatly among the cultivars, with the number of individual compounds per cultivar ranging from 39 to 85, at concentrations of 9.0 to 296.5 mg/kg fresh weight. The apricots from northwest China had the highest concentrations of volatile compounds, while those from the southwest had the lowest concentrations. Based on principal component analysis, the cultivars were divided into four groups characterized by their volatile profiles: 1) terpenoids; 2) aldehydes; 3) terpenoids and aldehydes; and 4) an absence of characteristic volatiles. The greatest diversity of volatile compounds was found in cultivars from northwest China, while the diversity diminished progressively for the cultivars of north, northeast, and southwest China, indicating that the volatile profiles of the cultivars corresponded to their different ecogeographical groups. 相似文献
9.
Optimisation of stir bar sorptive extraction for the analysis of volatile phenols in wines 总被引:2,自引:0,他引:2
An easy, fast and reliable analytical method is proposed for the determination of the concentration of volatile phenols (ethyl- and vinylphenols) in wines. The novel stir bar sorptive extraction (SBSE) technique is employed, following a simple and fast procedure that allows 15 samples to be extracted simultaneously using very small sample volume. Extracts are desorbed in a thermodesorption system (TDS) coupled on-line to a gas chromatograph-mass spectrometry system. The SBSE offers better recovery and linear regression coefficient (r2) for the four volatile phenols than solid-phase extraction (SPE). The mass spectrometric detection in selected ion monitoring mode contributes to the lower detection limit and good sensibility obtained with this method. 相似文献
10.
Patricia Paneque M Teresa Álvarez-Sotomayor Almudena Clavijo Isidoro A. Gómez 《Microchemical Journal》2010,94(2):175-179
Young and aged wines from two viticole zones in the Andalusian province of Córdoba (southern Spain) were analysed for their content in Ca, Mg, Fe, Cu, Mn and Zn by flame atomic absorption spectrophotometry, and Na, K, Al and Sr by flame atomic emission spectrophotometry. Significant differences in mean content were found for Na, Mn, Mg, Fe and Zn between wines from Montilla–Moriles and Villaviciosa. Linear discriminant analysis using those variables gave 97.9% recognition ability and 95.7% prediction ability. Cluster and principal component analysis show some differences in wines according to geographical origin and to the ageing of wines. Significant differences between young and aged wines were found in the mean content for Mg, K, Sr, Zn and Mn, obtaining 93.62% recognition ability and prediction ability by using linear discriminant analysis and leave-one-out cross-validation test, respectively. Finally, linear discriminant analysis could also be able to classify the samples according to their provenance and to their ageing simultaneously, obtaining 93.6% of the wines correctly classified. 相似文献
11.
A novel and portable gas chromatograph (GC, zNose™) has been evaluated for the measurement in grape berries of selected six-carbon compounds; namely, hexanal, cis-2-hexen-1-ol, cis-3-hexen-1-ol and trans-2-hexenal. The zNose™ is a handheld GC which uses purge and trap for concentration, and has a surface acoustic wave (SAW) sensor as a detector. Operation of the zNose™ using direct aspiration of the sample failed to detect the compounds at the reported odour threshold values. Pre-concentration by Tenax® trapping and solid-phase microextraction (SPME) were investigated to improve the zNose™ sensitivity. Use of a Tenax® pre-trap with the zNose™ allowed detection of the compounds at concentration levels in the order of their threshold values. Excessive bleed from the SPME fibre prevented the use of SPME with zNose™. 相似文献
12.
N. MoreiraF. Mendes O. PereiraP. Guedes de Pinho T. HoggI. Vasconcelos 《Analytica chimica acta》2002,458(1):157-167
The influence of nitrogen compounds in grape musts on the content of sulphur compounds of wines was studied. Different vinifications were performed with the addition of methionine (20 mg l−1) and/or cysteine (40 mg l−1) to grape musts before alcoholic fermentation. Six grape musts, with different nitrogen composition, from cultivars of the ‘Vinhos Verdes’ Region, in Portugal, were used. Addition of methionine to grape musts enhanced the content of wines in 3-(methylthio)-1-propanol, acetic acid-3-(methylthio)propyl ester, 3-(methylthio)propionic acid and some unidentified sulphur compounds. Increase of cysteine concentration in musts led to the production of wines with high levels of hydrogen sulphide and cis-2-methyltetrahydro-thiophene-3-OL and also unidentified sulphur compounds; however, the content of 3-(methylthio)propionic acid in the wines decreased considerately with the addition of cysteine to grape musts. This work showed that cultivars from the Vinho Verde Region show different sulphur compound contents. Avesso wines, elaborated from grape musts with low amino acids level, presented the highest total sulphur compounds content. Wines from Azal branco and Alvarinho were characterised by high contents of 4-(methylthio)-1-butanol and 3-(methylthio)propionic acid, respectively. A high content of N-(3-(methylthio) propyl)-acetamide and dimethylsulphone characterise the Loureiro wines. In contrast, Trajadura wines, produced from a must rich in amino acids, presented a low total sulphur compounds content; however, these wines were also characterised by high concentrations of 4-(methylthio)-1-butanol, acetic acid-3-(methylthio)propyl ester and hydrogen sulphide. 相似文献
13.
The volatiles (VOCs) and semi-volatile organic compounds (SVOCs) responsible for aroma are mainly present in skin of grape varieties. Thus, the present investigation is directed towards the optimisation of a solvent free methodology based on headspace-solid-phase microextraction (HS-SPME) combined with gas chromatography-quadrupole mass spectrometry (GC-qMS) in order to establish the global volatile composition in pulp and skin of Bual and Bastardo Vitis vinifera L. varieties. A deep study on the extraction-influencing parameters was performed, and the best results, expressed as GC peak area, number of identified compounds and reproducibility, were obtained using 4 g of sample homogenised in 5 mL of ultra-pure Milli-Q water in a 20 mL glass vial with addition of 2 g of sodium chloride (NaCl). A divinylbenzene/carboxen/polydimethylsiloxane fibre was selected for extraction at 60 °C for 45 min under continuous stirring at 800 rpm. More than 100 VOCs and SVOCs, including 27 monoterpenoids, 27 sesquiterpenoids, 21 carbonyl compounds, 17 alcohols (from which 2 aromatics), 10 C13 norisoprenoids and 5 acids were identified. The results showed that, for both grape varieties, the levels and number of volatiles in skin were considerably higher than those observed in pulp. According to the data obtained by principal component analysis (PCA), the establishment of the global volatile signature of grape and the relationship between different part of grapes—pulp and skin, may be an useful tool to winemaker decision to define the vinification procedures that improves the organoleptic characteristics of the corresponding wines and consequently contributed to an economic valorization and consumer acceptance. 相似文献
14.
Natalia Campillo Rosa PeñalverIgnacio López-García Manuel Hernández-Córdoba 《Journal of chromatography. A》2009,1216(39):6735-6740
A rapid and solvent-free method for the determination of eight volatile organic sulphur and two selenium compounds in different beverage samples using headspace solid-phase microextraction and gas chromatography with atomic emission detection has been developed. The bonded carboxen/polydimethylsiloxane fiber was the most suitable for preconcentrating the analytes from the headspace of the sample solution. Volumes of 20 mL of undiluted beer were used while, in the case of wines and spirits, sample:water ratios of 5:15 and 2:18, respectively, were used, in order to obtain the maximum sensitivity. Quantitation was carried out by using synthetic matrices of beer and wine, and a spiked sample for spirits, and using ethyl methyl sulphide and isopropyl disulphide as internal standards. Detection limits ranged from 8 ng L−1 to 40 ng mL−1, depending on the compound and the beverage sample analyzed, with a fiber time exposure of 20 min at ambient temperature. The optimized method was successfully applied to different samples, some of the studied compounds being detected at concentration levels in the 0.04–152 ng mL−1 range. 相似文献
15.
Multivariate analysis of the polyphenol composition of Tempranillo and Graciano red wines 总被引:1,自引:0,他引:1
García-Marino M Hernández-Hierro JM Santos-Buelga C Rivas-Gonzalo JC Escribano-Bailón MT 《Talanta》2011,85(4):2060-2066
Vitis vinifera L. cv Graciano is often used as a blending partner of Tempranillo based wines because it is considered to contribute significantly to the quality. The aim of this study is to discriminate between Tempranillo and Graciano monovarietal wines, and those made by the incorporation of 20% of Graciano variety in two different stages (at the end of malolactic fermentation and mixing the two grape varieties in the pre-fermentative maceration stage) of the winemaking process of the Tempranillo variety. To achieve this, supervised and unsupervised pattern recognition tools were applied to the data obtained in the study of the detailed polyphenolic composition, colour and other oenological parameters (143 variables). Patterns related to stages in the winemaking and ageing process, different wines and vintages can be observed using principal component analyses. Furthermore, linear discriminant analysis has been applied in order to characterise the wine samples. From the 143 variables, flavan-3-ols have exerted a profound influence on wine differentiation. 相似文献
16.
Lopes WA da Rocha GO Pereira PA Oliveira FS Carvalho LS Bahia Nde C Conceição Ldos S de Andrade JB 《Journal of separation science》2008,31(10):1787-1796
This paper describes the development and optimization, by using multivariate analysis, of a GC-MS-SIM method for evaluation of the 16 polyaromatic hydrocarbons considered as priority pollutants in atmospheric particulate material by the US EPA. In order to assure an adequate separation in the shortest analysis time, a multivariate design was used to set the conditions of the oven temperature program. The optimization process was carried out using factorial fractional design and Box-Behnken design. The following factors were evaluated: initial temperature, temperature rate #1, intermediary temperature, temperature rate #2, and final temperature. The optimized conditions were set at: 70 degrees C (2 min) --> 200 degrees C (30 degrees C/min, 5 min) --> 300 degrees C (5 degrees C/min, 1.67 min). Moreover, we have also optimized the injector temperature as 310 degrees C and sampling time as 0.8 min. The total analysis time was 33 min. Validation of GC-MS-SIM yielded satisfactory results for repetitivity of the detector response and retention times, and linearity of calibration curves. LOD were established as 0.13-0.34 ng/mL (peak area) and 0.18-0.72 ng/mL (peak height). The method has been shown to be appropriate for the analysis of samples of atmospheric particulate material and/or other environmental matrices. 相似文献
17.
A novel comprehensive two-dimensional liquid chromatographic (LC×LC) system was developed for the quantification of antioxidant
phenolic compounds in wine and juice. The system allows parts of the sample that are well separated in the first column to
pass directly to the detector after the first column, while the rest of the sample proceeds to the second column. The optimised
LC×LC system employed a combination of two C18 columns, the latter column with an ion-pair reagent (tetrapentylammonium bromide).
The relative standard deviations (RSD) for the retention times were better than 0.01% in the first dimension and on average
6.3% in the second. The RSD values of the peak volumes varied from 3% (protocatechuic acid) to 13% (caffeic acid, n = 3, 10 μg/ml). 相似文献
18.
Ragazzi E Pucciarelli S Seraglia R Molin L Agostini M Lise M Traldi P Nitti D 《Journal of mass spectrometry : JMS》2006,41(12):1546-1553
The aim of the present study was to identify the pattern of plasma protein species of interest as markers of colorectal cancer (CRC). Using matrix-assisted laser desorption/ionization-mass spectrometry (MALDI-MS), the plasma protein profile was determined in nine stage IV CRC patients (study group) and nine clean-colon healthy subjects (control group). Multivariate analysis methods were employed to identify distinctive disease patterns at protein spectrum. In the study and control groups, cluster analysis (CA) on the complete MALDI-MS spectra plasma protein profile showed a distinction between CRC patients and healthy subjects, thus allowing the identification of the most discriminating ionic species. Principal component analysis (PCA) and linear discriminant analysis (LDA) yielded similar grouping results. LDA with leave-one-out cross validation achieved a correct classification rate of 89% in both the patients and the healthy subjects. 相似文献
19.
Geographical classification of some Australian wines by discriminant analysis using HPLC with UV and chemiluminescence detection 总被引:1,自引:0,他引:1
HPLC with UV and acidified potassium permanganate chemiluminescence detection, combined with multivariate data analysis techniques, were used for the geographical classification of some Australian red (Cabernet Sauvignon) and white (Chardonnay) wines from two regions (Coonawarra and Geelong). Identification of the wine constituents prominent in the chromatography was performed by mass spectrometry. Principal components analysis and linear discriminant analysis were used to classify the wines according to region of production. Separation between regions was achieved with both detection systems and key components leading to discrimination of the wines were identified. Using two principal components, linear discriminant analysis with UV detection correctly classified 100% of the Chardonnay wines and, overall 91% of the Cabernet Sauvignon wines. With acidified potassium permanganate chemiluminescence detection, 75% of the Chardonnay wines and 94% of the Cabernet Sauvignon wines were correctly classified using two factors. 相似文献
20.
In this study, the potential of high performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry (HPLC–QTOFMS) for metabolomic profiling of red wine samples was examined. Fifty one wines representing three varieties (Cabernet Sauvignon, Merlot, and Pinot Noir) of various geographical origins were sourced from the European and US retail market. To find compounds detected in analyzed samples, an automated compound (feature) extraction algorithm was employed for processing background subtracted single MS data. Stepwise reduction of the data dimensionality was followed by principal component analysis (PCA) and partial least square-discriminant analysis (PLS-DA) which were employed to explore the structure of the data and construct classification models. The validated PLS-DA model based on data recorded in positive ionization mode enabled correct classification of 96% of samples. Determination of molecular formula and tentative identification of marker compound was carried out using accurate mass measurement of full single MS spectra. Additional information was obtained by correlating the fragments obtained by MS/MS accurate mass spectra using the QTOF with collision induced dissociation (CID) of precursor ions. 相似文献