Chemometric approach to evaluate trace metal concentrations in some spices and herbs

Herbs (mint, thyme and rosemary) and spices (black pepper, chili pepper, cinnamon, cumin, sweet red pepper and turmeric) were analysed using atomic spectrometry and then subjected to chemometric evaluation in an attempt to classify them using their trace metallic analyte concentrations (As, Ba, Ca, Cd, Co, Cr, Cu, Fe, Mg, Mn, Ni, Sr and Zn). Trace metals in acid digests of these materials were determined using both inductively coupled plasma-atomic emission spectrometry and inductively coupled plasma-mass spectrometry. The chemometric techniques of principal component analysis (PCA), linear discriminant analysis (LDA) and cluster analysis (CA) were used for the classification studies. These herbs and spices were classified into five groups by PCA and CA. When the results of these techniques were compared with those from LDA, it was found that all group members determined by PCA and CA are in the predicted group that 100.0% of original grouped cases correctly classified by LDA.     

Evaluation of trace metal concentrations in some herbs and herbal teas by principal component analysis

Sixteen trace metallic analytes (Ba, Ca, Ce, Co, Cr, Cu, Fe, K, La, Mg, Mn, Na, Ni, P, Sr and Zn) in acid digests of herbal teas were determined and the data subjected to chemometric evaluation in an attempt to classify the herbal tea samples. Nettle, Senna, Camomile, Peppermint, Lemon Balm, Sage, Hollyhock, Linden, Lavender, Blackberry, Ginger, Galangal, Cinnamon, Green tea, Black tea, Rosehip, Thyme and Rose were used as plant materials in this study. Trace metals in these plants were determined by using inductively coupled plasma-atomic emission spectrometry and inductively coupled plasma-mass spectrometry. Principal component analysis (PCA), linear discriminant analysis (LDA) and cluster analysis (CA) were used as classification techniques. About 18 plants were classified into 5 groups by PCA and all group members determined by PCA are in the predicted group that 100.0% of original grouped cases correctly classified by LDA. Very similar grouping was obtained using CA.     

Chemometric analysis of minerals and trace elements in raw cow milk from the community of Navarra,Spain

The concentrations of protein, fat, five minerals (Na, K, P, Ca and Mg) and nine trace elements (Fe, Zn, Cu, Mn, Se, Al, Cd, Cr and Pb) have been determined in 347 samples of raw cow milk from the community of Navarra, north Spain, using infrared analysis, atomic absorption spectrometry (flame and electrothermal atomisation) and inductively coupled plasma atomic emission spectroscopy. A preliminary chemometric study with the use of pattern recognition methods was carried out in order to characterise, classify and distinguish the different collected samples on the basis of their contents. Principal component analysis (PCA) has permitted the reduction of 16 variables to five principal components which interpret reasonably well the correlations of these studied variables. These variable associations may be attributed to intrinsic (lactogenesis) and other extrinsic factors, such as seasonal variation, animal feeding or geographical situation. Changes in these contents during different seasons were also assessed and consistently interpreted. Linear discriminant analysis (LDA) was used to explore cow milk samples, classifying according to season or geographical location, providing complementary information to PCA. This work shows that PCA and LDA are useful chemometric tools for the multivariate characterisation of raw cows’ milk.     

Evaluation of trace and toxic element concentrations in Paris polyphylla from China with empirical and chemometric approaches

Trace and toxic elements in Paris polyphylla samples were determined by flame and graphite furnace atomic absorption spectrometry following microwave-assisted acid digestion, based on a mixture of nitric acid and hydrogen peroxide. The whole procedure, including sample preparation, digestion and measurements, was successfully validated against CRM GBW07603 (bush twigs and leaves). In order to get a better insight into the elemental patterns, common chemometric approaches to data evaluation, such as principal component analysis (PCA) and hierarchical cluster analysis (HCA), were used as classification techniques. Five significant groups classified by PCA were attributed partly to significant influential sources. HCA revealed five groups of P. polyphylla samples based on their trace and toxic element concentrations.     

Antioxidant capacity and major phenolic compounds of spices commonly consumed in China

The antioxidant capacity, total phenolic content, and major phenolic compounds of a total of 19 commonly consumed spices in China were systematically investigated. Ultra performance liquid chromatography (UPLC) coupled with photodiode array detector (PDA) was used to identify and quantify the phenolic compounds in the spice extracts. Galangal exhibited the highest antioxidant capacity, associated with the highest total phenolic content. Furthermore, galangin was identified as the principal phenolic component and the main contributor to the highest antioxidant capacity of galangal. Spices in the family Rutaceae and Lauraceae possessed very high antioxidant capacity and high levels of phenolics. Generally, chlorogenic acid and rutin were identified as the dominant phenolic compounds in the spice extracts. This study might provide useful information not only for human health, but also for screening new economic natural antioxidants that could be used in foods.     

微波消解在测定食品中微量元素的应用

总结了食品中微量元素测定时常用的样品处理方法,并重点对微波消解食品时样品的取样量、样品预处理的方法、所用溶剂的种类和数量以及加热时间和压力的选择作了阐述,从而为微波消解食品样品提供了操作依据。     

Multi-element analysis of mineral and trace elements in medicinal herbs and their infusions

Twelve mineral and trace elements (Al, B, Ba, Fe, Zn, Mn, Mg, K, Na, P, Cu, Sr, and Ca) were determined in the herbs and their infusions consumed for medical purposes in Poland such as chamomile (Matricaria chamomilla L.), peppermint (Mentha xpiperita), melissa (Melissa officinalis), sage (Salvia officinalis), nettle (Urtica dioica), linden (Tilia vulgaris) and St. John's wort (Hypericum calycinum). Dry digestion procedure for total concentration and wet digestion procedure for infusions were applied under optimized conditions for dissolution of medicinal herbs. Element concentrations in herbs and their infusions were determined by ICP-OES. The accuracy and precision were verified against NCS DC 73349 - bush branches and leaves certified reference material. The result of total concentrations of elements in herb leaves shows that all herbs contain most of the elements, except K and P, in the μg/g range, and that elemental concentrations varied widely. Moreover, on the basis of experimental results for the extraction efficiencies, the elements in herb infusions were classified into three specific groups: highly-extractable (>55%) including K; moderately-extractable (20-55%) including Mg, Na, P, B, Zn and Cu and poorly-extractable (<20%) including Al, Fe, Mn, Ba, Ca and Sr. The results of analysis were evaluated statistically using ANOVA one-way and three-way analysis of variance, variance correlation test and Spearman's test.     

卷烟烟丝中游离态氨基酸的主成分分析和聚类分析

为探索烟丝中游离态氨基酸同卷烟吸味的关系,采用超声波萃取和氨基酸分析仪测定了15种不同品牌卷烟烟丝中的17种游离态氨基酸的含量,并对数据进行了主成分分析和聚类分析。结果表明:该方法可用于不同吸味卷烟的比较和分类;各种氨基酸的含量分布特征能反映不同品牌卷烟的特性,对卷烟刺激性和丰满度的评价及分类有参考价值。     

微波消解-电感耦合等离子体串联质谱法测定新疆黑枸杞红酒中微量元素的主成分分析

建立电感耦合等离子体串联质谱(inductively coupled plasma tandem mass spectrometry,ICP-MS/MS)分析方法测定新疆黑枸杞红酒中22种微量元素含量,并进行主成分分析.黑枸杞红酒经微波消解处理,采用ICP-MS/MS测定22种微量元素含量,在MS/MS模式下以O2为反...     

Characterization of Swiss vineyards using isotopic data in combination with trace elements and classical parameters

The objective of this work was to study methods to check the geographical origin of Swiss wines. Authentic grape samples from the vintages 2000 and 2001 were collected in representative locations, and the wines produced from these samples were subjected to isotopic (²H/¹H_ethanol; ¹⁸O/¹⁶O_{wine water}), elemental (Mn, Al, B, Ba, Ca, Fe, Mg, Na, Rb, Sr, Zn) and FT-IR (ethanol, pH, total acidity, volatile acidity, malic acid, fructose, tartaric acid, lactic acid, succinate, citric acid, glycerol, 2,3-butandiol, dry matter and relative density (d₂₀)) analyses. The results showed that the variables ¹⁸O/¹⁶O_{wine water}, strontium, rubidium, and ethanol%, when considered in a monovariate approach, allowed the best discrimination of the geographical origins of Swiss wines. By using a combination of all variables (multivariate approach), Switzerland was divided in four main production zones with a separation power that has never before been achieved. These zones were defined as Tessin, Valais, Romandie and Alemanique. A fifth zone (Graubünden) could be evidenced in vintage 2001.     

Bioaccessibility of trace elements and chromium speciation in commonly consumed cereals and pulses

Copper, manganese, and chromium content and their bioaccessibility were determined in commonly consumed cereals and pulses. Copper, manganese, and chromium concentration of these grains ranged from 0.19 to 1.22, 0.46 to 8.12, and 0.02 to 0.11 mg/100 g, respectively. Bioaccessibility of these minerals from the grains ranged from 6.6 to 32.5% (copper), 15.5 to 43.5% (manganese), and 2.66 to 36.4% (chromium). In terms of bioaccessibility of these minerals, pulses provided more than cereals. Speciation analysis of chromium by selective alkaline method demonstrated the presence of the toxic hexavalent chromium in lower concentration than trivalent form.     

Analysis of trace elements in southern Italian wines and their classification according to provenance

Wines from three important wine-producing Southern Italian regions (Basilicata, Calabria and Campania) were characterized according to their content in macro-, micro-elements and lanthanides. The elemental composition was used in multivariate statistical analysis to discriminate the wines according to geographical origin. A total of 61 elements were determined in 120 red wines produced in the years 2000-2002, and precisely 40 samples for each region. Results indicated that element analysis provides a good prospect for discriminating wines by regions, even if the element composition is not dependent on the year of production of wine. A Canonical Variate Analysis showed that the discrimination of wines according to their provenance is based on the following elements: Ag, B, Ca, Cd, Eu, Fe, Ga, La, Lu, Mn, Nd, Pr, Sm, Th, Tm, V, Yb, and Zr for Basilicata; Al, B, Fe, Mg, Mn, Ti, Tl, Sc and Zn for Calabria; Ba, Eu, K, I, Rb, and Tl for Campania.     

Variation of active constituents and antioxidant activity in pyrola [P. incarnata Fisch.] from different sites in Northeast China

The variation of antioxidant activity and active components in pyrola [Passiflora incarnata Fisch.] from eight sites in Northeast China were investigated. Total phenolic and flavonoid contents were determined and varied within the range of 39.66–181.48 mg/g and 2.47–22.11 mg/g, respectively. Antioxidant activities were determined by scavenging activity against DPPH and ABTS, by a reducing power test and by a β-carotene-linoleic acid bleaching test. The IC₅₀ of Tahe samples determined by the DPPH test was 0.106 ± 0.006 mg/mL which was very close to that of Vc (0.076 ± 0.004 mg/mL). The Tahe samples had good antioxidant activity. Principal component activity analysis indicated that the Tahe samples of P. incarnata had the highest potential antioxidant properties, and may be a valuable antioxidant natural resource in the northeast of China.     

云南典型烟区烟梗原料的微波膨胀特性差异

为探讨云南典型烟区烟梗原料的膨胀特性差异,对云南典型烟区主栽品种复烤后的烟梗原料进行了微波膨胀特性测试,并应用柱状图直观分析、多因素方差分析、聚类分析对烟梗膨胀特性的差异及其影响因素进行了讨论.结果表明:①烟梗膨胀特性在不同产地、品种、部位间表现出不同规律;②昆明地区的烟梗膨胀特性较好,可作为制备烟用梗颗粒的主要原料;③产地、品种、部位及其交互作用对烟梗膨胀特性的影响均达到极显著水平(P＜0.01),并且其三维交互作用和“品种×部位”的影响大于主效应的影响,主效应中地区的影响大于部位和品种;④烟梗膨胀特性可根据其膨胀率大小聚为膨胀率较高、适中和较低3类,但样本分类受交互作用影响规律不明显.     

烤烟化学成分与平衡含水率的关系

为研究烤烟化学成分与含水率的关系,测定了63种不同产地烤烟烟叶样品的化学成分(总糖、还原糖、总植物碱、氯、钾、淀粉、总氮、石油醚提取物、蛋白质)和平衡含水率,并采用主成分分析法(PCA)将上述多个具有共线性的化学成分转化成2个相互独立的主成分,以主成分与平衡含水率进行了相关分析。结果表明:烤烟总糖、还原糖含量越高,其平衡含水率越大;其他几种化学成分对含水率的影响权重值较小。     

Investigation by ICP-MS of trace element levels in vegetable edible oils produced in Spain

The content of trace elements (Ag, As, Ba, Be, Cd, Co, Cr, Cu, Fe, Hg, Mn, Mo, Ni, Pb, Sb, Ti, Tl and V) in edible oils (virgin olive, olive, pomace-olive, sunflower, soybean and corn) from Spain was determined, using inductively-coupled plasma-mass spectrometry (ICP-MS) after microwave digestion, employing only nitric acid in this step. The method has been validated by using both an oil reference material and recovery experiments over different oil samples, obtaining satisfactory results in all cases. Inter-day repeatabilities lower than 10% were observed for all of the analysed elements in the different kinds of oil samples. Studying the content of trace elements, in order to detect tendencies in the samples of the same type of oil, principal components analysis was used. Promising groupings were observed using a model with two principal components and retaining 75.3% of the variance.     

基于主成分和聚类分析的烤烟化学品质综合评价

为对烤烟化学品质进行综合评价,应用DPS数据处理系统软件,对53个烤烟样本的13项化学指标进行主成分分析,按累积贡献率90%提取6个主成分,求得烤烟样本的6个主成分得分及综合得分,并对综合得分以欧氏距离为衡量烟叶样本间差异大小的指标,采用重心法进行系统聚类,再按距离系数0.3截取,将53个烟叶样本分为5类。结果表明:第1类综合化学品质最好,其综合得分≥1.34;第2类综合化学品质较好,其综合得分为0.50～0.93;第3类综合化学品质中等,其综合得分为0.00～0.44;第4类综合化学品质稍差,其综合得分为0.20～-0.79;第5类综合化学品质差,其综合得分≤-0.91。     

大蒜中Mg,Zn,Fe,Ca元素的形态分析

文章建立了微波消解,超声波提取,原子吸收光谱法测定大蒜中Mg,Zn,Fe,Ca元素形态分析的方法.用0.45 μm滤膜,D101型大孔吸附树脂,将大蒜液中4种微量元素分为悬浮态、可溶态、有机态和无机态.对微波消解、原子光谱工作条件进行了优化,在选定的最佳测定条件下,分别对大蒜中样品中4种微量元素的总量及其形态进行测定,结果显示:大蒜中Mg,Zn,Fe的无机态含量＞有机态＞可溶态＞悬浮态.Ca元素则是无机态含量＞有机态＞悬浮态＞可溶态.各元素的精密度在1％～6.9％之间,以Zn做加标回收验证测定的准确度,回收率在88.7％ ～104.2％之间,结果较为满意.该方法简单、快速,为研究大蒜中微量元素及其功效提供参考.     

烟丝裂解产物指纹图谱及在卷烟品质评价中的应用

为考察卷烟烟丝裂解产物应用于卷烟品质评价的可能性,建立了获取卷烟烟丝指纹图谱的裂解-气相色谱/质谱(Py-GC/MS)方法,并对4个品牌共20个卷烟样品的烟丝进行了测定;基于烟丝的Py-GC/MS指纹图谱筛选共有峰,采用聚类分析和主成分分析法对数据进行分析评价,建立了卷烟评价模型,并进行了模型验证。结果表明:(1)利用Py-GC/MS可对卷烟烟丝进行表征,从烟丝的指纹图谱中共筛选出29个共有峰。(2)通过模式识别,实现了4个品牌的卷烟样品的较好区分。(3)建立的评价模型对15个建模样品和5个验证样品的正确判别率为100%。该方法简便、快速,可为卷烟品质评价提供参考。     

微波消解-电感耦合等离子体发射光谱(ICP-OES)测定茶叶中多种微量元素

采用微波消解和ICP-OES对茶叶中10种微量元素进行了分析测定.拟定了测定方法,加标回收率在95.4％～102.4％之间,相对标准偏差(n=6)在0.75％～3.89％之间,满足分析要求.为茶叶中微量元素的检测分析提供了快速准确的测定方法.