Discriminant analysis

判别分析
  • 文章类型: Journal Article
    在这项研究中,进行可见和近红外光谱的内部验证以区分特级初榨橄榄油(EVOO)和初榨橄榄油(VOO)。共有161个不同类别的橄榄油样品(EVOO,使用单色仪通过透射反射分析VOO和lampante(LOO))。一类模型最初是使用偏最小二乘(PLS)密度建模来表征EVOO和VOO类别。一旦LOO样本被区分,建立了线性和非线性判别模型对EVOO和VOO进行分类。评估不同的数据预处理和变量选择算法,以建立正确分类率(CCR)方面的最佳模型。最好的模型,在使用PLS判别分析选择变量后获得,在外部验证中,EVOO的CCR值为82.35%,VOO为66.67%。这些结果证实,VIS+NIRS技术可用于提供快速,对橄榄油样品进行非破坏性初步筛选以进行分类;然后可以通过官方分析方法对可疑样品进行分析。
    In this study, an in-house validation of Visible and Near Infrared Spectroscopy was performed to distinguish between extra virgin olive oil (EVOO) and virgin olive oil (VOO). A total of 161 samples of olive oil of three different categories (EVOO, VOO and lampante (LOO)) were analysed by transflectance using a monochromator instrument. One-class models were initially developed using Partial Least Squares (PLS) Density Modelling to characterize EVOO and VOO category. Once the LOO samples were discriminated, linear and non-linear discriminant models were built to classify EVOO and VOO. Different data pre-treatments and variable selection algorithms were evaluated to establish the best models in terms of Correct Classification Rate (CCR). The best model, obtained after variable selection using PLS Discriminant Analysis, yielded CCR values of 82.35 % for EVOO and 66.67 % for VOO in external validation. These results confirmed that VIS + NIRS technology may be used to provide rapid, non-destructive preliminary screening of olive oil samples for categorization; suspect samples may then be analysed by official analytical methods.
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  • 文章类型: Journal Article
    将昆虫餐纳入家禽饮食已成为传统饲料来源的可持续替代品。提供营养,福利福利,和环境优势。这项研究旨在监测和比较从生家禽尸体以及随后从饲喂不同饮食的动物的煮熟的鸡肉块中排放的挥发性化合物,包括利用以昆虫为基础的饲料成分。除了使用传统的分析技术,固相微萃取-气相色谱-质谱联用技术(SPME-GC-MS),探索VOC排放的变化,我们研究了S3+技术的潜力。这个小装置,它使用六个金属氧化物半导体气体传感器(MOX)的阵列,可以根据其挥发性特征来区分家禽产品。通过在这种情况下测试MOX传感器,我们可以开发一个便携式的,便宜,快速,非侵入性,以及评估食品质量和安全性的非破坏性方法。的确,了解挥发性化合物的变化对于评估整个供应链中家禽生产的控制措施至关重要。从田野到叉子。线性判别分析(LDA)应用使用MOX传感器读数作为预测变量和不同的气体类别作为目标变量,根据各种样品的总挥发性曲线成功区分它们。通过优化饲料成分和监测挥发性化合物,家禽生产者可以提高家禽生产系统的可持续性和安全性,为更高效、更环保的家禽业做出贡献。
    Incorporating insect meals into poultry diets has emerged as a sustainable alternative to conventional feed sources, offering nutritional, welfare benefits, and environmental advantages. This study aims to monitor and compare volatile compounds emitted from raw poultry carcasses and subsequently from cooked chicken pieces from animals fed with different diets, including the utilization of insect-based feed ingredients. Alongside the use of traditional analytical techniques, like solid-phase microextraction combined with gas chromatography-mass spectrometry (SPME-GC-MS), to explore the changes in VOC emissions, we investigate the potential of S3+ technology. This small device, which uses an array of six metal oxide semiconductor gas sensors (MOXs), can differentiate poultry products based on their volatile profiles. By testing MOX sensors in this context, we can develop a portable, cheap, rapid, non-invasive, and non-destructive method for assessing food quality and safety. Indeed, understanding changes in volatile compounds is crucial to assessing control measures in poultry production along the entire supply chain, from the field to the fork. Linear discriminant analysis (LDA) was applied using MOX sensor readings as predictor variables and different gas classes as target variables, successfully discriminating the various samples based on their total volatile profiles. By optimizing feed composition and monitoring volatile compounds, poultry producers can enhance both the sustainability and safety of poultry production systems, contributing to a more efficient and environmentally friendly poultry industry.
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  • 文章类型: Journal Article
    基于模式识别(PR)的肌电控制系统可以自然地提供对上肢假肢的多功能和直观控制,并恢复失去的肢体功能,但是了解它们的稳健性仍然是一个悬而未决的科学问题。这项研究调查了肢体位置和电极移位-已提出的导致分类恶化的两个因素如何通过使用每个因素作为一个类别并计算可重复性和修改的可分离性指数来量化类别分布的变化来影响分类器的性能。十名肢体完整的参与者参加了这项研究。使用线性判别分析(LDA)作为分类器。结果证实了先前的研究,肢体位置和电极移位会降低分类性能(降低14-21%),因素之间没有差异(p>0.05)。当将肢体位置和电极移位视为类别时,我们可以对它们进行分类,单个和所有运动的准确率为96.13±1.44%和65.40±8.23%,分别。对五名截肢者的测试证实了上述发现。我们已经证明,每个因素都会引入特征空间中的变化,这些变化在统计上是新的类实例。因此,当在两个不同的肢体位置或电极移位中收集相同的运动时,特征空间包含两个统计上可分类的聚类。我们的结果是在理解PR方案对假肢肌电控制的挑战方面向前迈出了一步,需要对更多与截肢者相关的数据集进行进一步的验证。
    Pattern recognition (PR)-based myoelectric control systems can naturally provide multifunctional and intuitive control of upper limb prostheses and restore lost limb function, but understanding their robustness remains an open scientific question. This study investigates how limb positions and electrode shifts-two factors that have been suggested to cause classification deterioration-affect classifiers\' performance by quantifying changes in the class distribution using each factor as a class and computing the repeatability and modified separability indices. Ten intact-limb participants took part in the study. Linear discriminant analysis (LDA) was used as the classifier. The results confirmed previous studies that limb positions and electrode shifts deteriorate classification performance (14-21% decrease) with no difference between factors (p > 0.05). When considering limb positions and electrode shifts as classes, we could classify them with an accuracy of 96.13 ± 1.44% and 65.40 ± 8.23% for single and all motions, respectively. Testing on five amputees corroborated the above findings. We have demonstrated that each factor introduces changes in the feature space that are statistically new class instances. Thus, the feature space contains two statistically classifiable clusters when the same motion is collected in two different limb positions or electrode shifts. Our results are a step forward in understanding PR schemes\' challenges for myoelectric control of prostheses and further validation needs be conducted on more amputee-related datasets.
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  • 文章类型: Journal Article
    传感器阵列方法近年来受到了广泛的关注。在这项研究中,由三种钢渣基复合材料(包括卟啉功能化非磁性钢渣(NMSS-Por)组成的比色传感器阵列,碱激发钢渣(A-SS),和铂改性钢渣(ALANH-Pt))被开发用于检测和识别四环素类抗生素(TCs),如四环素(TC),土霉素(OTC)和强力霉素(DOX)。线性判别分析(LDA)和层次聚类分析(HCA)表明,比色传感器阵列对TC具有出色的识别能力。此传感器阵列对TC的检测极限,OTC,DOX为0.059μM,0.111μM和0.118μM,分别,与由单一钢渣基复合材料组成的比色传感器相比,它提供了更高的灵敏度。同时,阵列传感器具有抗干扰能力,本研究为钢渣的应用提供了一条新的途径。
    Sensor array methods have received much attention in recent years. In this study, a colorimetric sensor array consisting of three kinds of steel slag-based composites (including porphyrin-functionalized non-magnetic steel slag (NMSS-Por), alkali-excited steel slag (A-SS), and platinum modified steel slag (ALANH-Pt)) was developed for the detection and recognition of tetracycline antibiotics (TCs) such as tetracycline (TC), oxytetracycline (OTC) and doxycycline (DOX). Linear discriminant analysis (LDA) and hierarchical cluster analysis (HCA) showed that the colorimetric sensor array has excellent recognition ability for TCs. The detection limits of this sensor array for TC, OTC, and DOX were 0.059 μM, 0.111 μM and 0.118 μM, respectively, which provided higher sensitivity compared to the colorimetric sensors composed of a single steel slag-based composite material. At the same time, the array sensor has anti-interference ability, and this study provides a new application route for steel slag.
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  • 文章类型: Journal Article
    超高温(UHT)牛奶在消费者中很受欢迎。然而,它的风味和质地在保质期内发生变化。风味对于乳制品的成功和消费者的购买意愿具有高度决定性。对于牛奶生产商来说,重要的是确保其产品在保质期内的最佳风味。为了能够控制和预测UHT牛奶在保质期内的风味品质,这项研究比较了感官质量的变化,挥发性香气释放和骨架风味因子,并建立了一个判别模型,以评估储存过程中五个竞争牛奶样品的风味质量。与基于气相色谱-质谱(GC-MS)数据的模型相比,使用具有电子鼻(E-nose)数据的偏最小二乘判别分析(PLS-DA)获得了出色的分类灵敏度和特异性。使用电子鼻数据的PLS-DA模型在存储期间表现出100%的正确分类率,根据从不同组筛选的挥发性成分的投影(VIP)元素中的八个变量重要性,正确率为92%。本文基于电子鼻结合化学计量学开发的判别模型显示出诸如速度,效率,和环境友好。该方法有望成为分析UHT牛奶保质期内香气变化的精确工具。并为控制风味物质和奶制品开发提供支持。
    Ultra-high temperature (UHT) milk is popular among consumers. However, its flavor and texture change in its shelf life. Flavor is highly determinative for the success of dairy products and for consumers\' willingness to buy. It is important to milk producers to ensure the optimal flavor of their products in the shelf life. In order to be able to control and predict the flavor quality of UHT milk during the shelf life, this study compared the variations in sensory quality, volatile aroma release and backbone flavor factors and developed a discriminant model to assess flavor quality based on flavouromics data of five competing milk sample during storage. Using partial least squares discriminant analysis (PLS-DA) with Electronic-nose (E-nose) data excellent classification sensitivity and specificity were achieved compared to models based on gas chromatography-mass spectrometry (GC-MS) data. The PLS-DA model using E-nose data exhibited a 100% correct classification rate for the storage period, and a 92% correct rate based on the eight variable importance in the projection (VIP) elements screened for volatile components from different groups. The discriminative model developed herein based on E-nose combined with chemometrics demonstrated advantages such as speed, efficiency, and environmental friendliness. This method shows promise as a precise tool for analyzing aroma changes in UHT milk during its shelf life, and provide support for controlling the flavor substances and milk product development.
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  • 文章类型: Journal Article
    更深入地了解小麦起源对精酿小麦啤酒挥发性有机化合物(VOCs)的影响对于提高其质量和当地产品的价值至关重要。普通和硬粒获得的17种工艺小麦啤酒的挥发性有机化合物谱,传统与现代,分析了在不同海拔的不同田地上生长的小麦品种。使用不同方法通过多变量分析处理数据。偏最小二乘(PLS)分析表明,小麦浓度是VOCs方差的最高来源,其次是,小麦品种,小麦古人,和种植海拔。通过稀疏PLS分析(sPLS)可以洞悉小麦浓度的影响。通过线性判别分析(LDA)探索了小麦品种的效果,它允许根据不同来源(物种和品种)的小麦的VOCs概况对精酿啤酒进行正确分类。SPLS回归分析允许找到能够预测小麦种植海拔的VOCs组合,并正确分类用不同海拔种植的小麦制成的小麦啤酒。通过软独立类别类比模型(SIMCA)的另一种“一和全”方法允许正确验证用不同谷物制成的啤酒。最后,通过广义Procrustes分析(GPA)进行的形状分析表明,样品之间的差异是保守的,并从小麦籽粒到小麦啤酒反映出来。这项研究表明,有希望使用挥发物指纹图谱结合不同的统计方法来鉴定用不同来源的小麦制成的啤酒,并在不同的海拔高度种植。从而强调了领土在精酿啤酒生产中的重要性,which,直到现在,是一个被忽视的话题。
    A deeper knowledge of the effect of wheat origin on the volatile organic compounds (VOCs) profile of craft wheat beer is crucial for its quality improvement and local product valorisation. The VOCs profile of 17 craft wheat beers obtained by common and durum, heritage and modern, wheat varieties grown in different fields sited at different altitudes was analysed. Data were processed by multivariate analysis using different approaches. Partial least square (PLS) analysis evidenced that wheat concentration was the highest source of VOCs variance, followed by, wheat species, wheat ancientness, and altitude of cultivation. An insight into the effect of wheat concentration was given by sparse PLS analysis (sPLS). The effect of wheat variety was explored by linear discriminant analysis (LDA), which permitted to correctly classify craft beers made with wheat of different origin (species and variety) on the basis of their VOCs profile. sPLS regression analysis permitted to find a combination of VOCs able to predict the altitude of wheat cultivation as well as to correctly classify wheat beers made with wheat cultivated at different altitudes. A further \'one versus all\' approach by Soft Independent Modelling of Class Analogies (SIMCA) permitted to correctly authenticate beers made with different cereal species. Finally, shape analysis by generalized Procrustes analysis (GPA) revealed that the differences among samples were conserved and reflected from wheat kernels to wheat beers. This study suggests a promising use of volatiles fingerprinting with a combination of different statistical approaches to authenticate beer made with wheat of different origin and cultivated at different altitudes, thus stressing out the importance of territory in craft beer production, which, until now, was a neglected topic.
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  • 文章类型: Journal Article
    本文介绍了一项研究,该研究评估了化学计量学在质量控制背景下对咖啡样品进行分类的应用。高分辨率和准确的质量测量用作基于像素的正交偏最小二乘判别分析(OPLS-DA)模型的输入。使用FT-Orbitrap®质量分析仪,通过组合顶空固相微萃取和气相色谱-高分辨率质谱(GC-HRMS)的全自动工作流程获得组成数据。以准确的质量测量为中心的工作流程已成功用于组型分析,为完全依赖MS相似性搜索的方法提供了替代方案。预测模型经过了彻底的评估,展示了稳健的多变量分类性能。五个关键的咖啡属性,苦涩,酸度,身体,强度,使用GC-HRMS数据成功预测了焙烧水平。结果显示,所有模型的预测准确性都很高,范围从88.9%(苦味)到94.4%(焙烧水平)。这项研究代表了咖啡质量控制自动化方法的重大进展,与现有文献相比,模型的预测能力显著提高。
    This paper presents a study that assesses the application of chemometrics for classifying coffee samples in a quality control context. High-resolution and accurate mass measurements were utilized as input for pixel-based orthogonal partial least squares discriminant analysis (OPLS-DA) models. The compositional data were acquired through a fully automated workflow combining headspace solid-phase microextraction and gas chromatography-high-resolution mass spectrometry (GC-HRMS) using an FT-Orbitrap® mass analyzer. A workflow centered on accurate mass measurements was successfully utilized for group-type analysis, offering an alternative to methods relying solely on MS similarity searches. The predictive models underwent thorough evaluation, demonstrating robust multivariate classification performance. Five key coffee attributes, bitterness, acidity, body, intensity, and roasting level were successfully predicted using GC-HRMS data. The results revealed strong predictive accuracy across all models, ranging from 88.9 % (bitterness) to 94.4 % (roasting level). This study represents a significant advancement in automating methods for coffee quality control, notably increasing the predictive ability of the models compared to existing literature.
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  • 文章类型: Journal Article
    薰衣草(LavandulaangustifoliaMill。)是一种广泛使用的芳香植物,其精油(EO)的经济价值在很大程度上取决于其香气。这项研究调查了三种薰衣草(H70-1,法国蓝,泰空蓝)在伊犁地区2019-2023年结合感官评价,气相色谱-离子迁移谱(GC-IMS),和气相色谱-质谱(GC-MS)。与其他两个品种相比,来自台湾蓝薰衣草的EO在VOC组成中表现出更高的稳定性。正交偏最小二乘判别分析(OPLS-DA)有效地区分了三种EOs香气的香气。结合气味活性值(OAV)和投影中的可变重要性(VIP)值,确定了五种VOC对于区分三种薰衣草EO类型至关重要。本研究为薰衣草作为工业作物的种植和商业化提供了理论支持,以及伊犁地区环氧乙烷生产的质量控制。
    Lavender (Lavandula angustifolia Mill.) is a widely utilized aromatic plant, with the economic value of its essential oil (EO) largely dependent on its aroma. This study investigated the differences in volatile organic compounds (VOCs) within the EOs of three species of lavender (H70-1, French blue, Taikong blue) in Ili region from 2019 to 2023 with the combination of sensory evaluation, gas chromatography-ion mobility spectrometry (GC-IMS), and gas chromatography-mass spectrometry (GC-MS). The EO from Taikong blue lavender exhibited greater stability in VOC composition compared to the other two varieties. Orthogonal Partial Least Squares Discriminant Analysis (OPLS-DA) effectively distinguished the aromas of the three EOs aroma. Combining odor activity value (OAV) and variable importance in projection (VIP) values identified five VOCs crucial for discriminating among the three lavender EO types. This study provides theoretical support for the cultivation and commercialization of lavender as an industrial crop, as well as for quality control of EO production in the Ili region.
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  • 文章类型: Journal Article
    草地群落的物种组成和变化是推断数量的重要指标,草原的质量和群落演替,准确的监测是评估的基础,保护,利用草地资源。遥感技术为区域地形信息的测量提供了可靠而有力的手段,遥感识别草地物种将提高草地监测的质量和效果。
    使用Soc710VP成像光谱仪获得了不同季节的绢云母-蒿荒漠草原的地面高光谱图像。采用一阶微分处理计算特征参数。方差分析用于提取主要物种,即,TransilienseSeripium(Poljak),红心耳,Petrosimoniasibirica(Pall),不同季节的裸露土地及光谱特征参数和植被指数。在此基础上,使用Fisher判别分析将样品以7:3的比率分成训练集和测试集。光谱特征参数和植被指数用于识别三种主要植物和裸露土地。
    选择识别对象之间具有显着差异(P<0.05)的参数有效区分了不同的土地特征,并且由于生长期和物种的差异,识别参数也有所不同。植被指数建立的识别模型的总体精度按以下顺序下降:6月(98.87%)>9月(91.53%)>4月(90.37%)。通过特征参数建立的识别模型的总体精度按以下顺序下降:9月(89.77%)>6月(88.48%)>4月(85.98%)。
    基于不同月份植被指数的识别模型优于基于特征参数的识别模型,总体准确度从1.76%到9.40%不等。基于高光谱图像数据,利用植被指数作为识别参数,可以识别绢云母-蒿荒漠草原的主要植物,为进一步对群落图像中的物种进行定量分类提供依据。
    UNASSIGNED: The species composition of and changes in grassland communities are important indices for inferring the number, quality and community succession of grasslands, and accurate monitoring is the foundation for evaluating, protecting, and utilizing grassland resources. Remote sensing technology provides a reliable and powerful approach for measuring regional terrain information, and the identification of grassland species by remote sensing will improve the quality and effectiveness of grassland monitoring.
    UNASSIGNED: Ground hyperspectral images of a sericite-Artemisia desert grassland in different seasons were obtained with a Soc710 VP imaging spectrometer. First-order differential processing was used to calculate the characteristic parameters. Analysis of variance was used to extract the main species, namely, Seriphidium transiliense (Poljak), Ceratocarpus arenarius L., Petrosimonia sibirica (Pall), bare land and the spectral characteristic parameters and vegetation indices in different seasons. On this basis, Fisher discriminant analysis was used to divide the samples into a training set and a test set at a ratio of 7:3. The spectral characteristic parameters and vegetation indices were used to identify the three main plants and bare land.
    UNASSIGNED: The selection of parameters with significant differences (P < 0.05) between the recognition objects effectively distinguished different land features, and the identification parameters also differed due to differences in growth period and species. The overall accuracy of the recognition model established by the vegetation index decreased in the following order: June (98.87%) > September (91.53%) > April (90.37%). The overall accuracy of the recognition model established by the feature parameters decreased in the following order: September (89.77%) > June (88.48%) > April (85.98%).
    UNASSIGNED: The recognition models based on vegetation indices in different months are superior to those based on feature parameters, with overall accuracies ranging from 1.76% to 9.40% higher. Based on hyperspectral image data, the use of vegetation indices as identification parameters can enable the identification of the main plants in sericite-Artemisia desert grassland, providing a basis for further quantitative classification of the species in community images.
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  • 文章类型: Journal Article
    土耳其是榛子的主要生产国,贡献了全球总产量的62%。在18个不同的当地榛子品种中,GiresunTombul是唯一获得欧洲委员会(EC)保护原产地名称的品种。然而,目前没有实用的客观方法来确保其地理来源。因此,在这项研究中,近红外光谱和拉曼光谱,以及化学计量学方法,如主成分分析,PLS-DA(偏最小二乘判别分析),和SVM-C(支持向量机分类),用于确定GiresunTombul榛子品种的地理起源。为此,在2021年和2022年的生长季节,从土耳其的八个不同地区收集了118个独特果园的样本。从每个样品的壳和核获得NIR和拉曼光谱。结果表明,与光谱技术和样品类型(壳或仁)无关,榛子样品根据生长季节表现出明显的分组趋势。与从榛子仁获得的光谱信息相比,从榛子壳获得的光谱信息显示出更高的地理起源鉴别力。PLS-DA模型利用FT-NIR(傅里叶变换近红外)和榛子壳的拉曼光谱实现了81.7%和88.3%的验证精度,分别,而SVM-C模型的准确率分别为90.9%和86.3%。结论是榛子壳的木质纤维素组成,表明它们的地理起源,可以使用FT-NIR和拉曼光谱进行准确评估,提供一种非破坏性的,快速,和用户友好的方法,用于识别GiresunTombul榛子的地理来源。实际应用:拟议的光谱方法为榛子价值链参与者提供了一种快速,无损的手段,以验证GiresunTombul榛子的地理起源。这肯定可以通过确保产品真实性来增强消费者的信任,并可能有助于防止榛子市场内的欺诈。此外,这些方法也可以作为未来针对其他带壳坚果认证的研究的参考。
    Turkey is the leading producer of hazelnuts, contributing to 62% of the total global production. Among 18 distinct local hazelnut cultivars, Giresun Tombul is the only cultivar that has received Protected Designation of Origin denomination from the European Comission (EC). However, there is currently no practical objective method to ensure its geographic origin. Therefore, in this study NIR and Raman spectroscopy, along with chemometric methods, such as principal component analysis, PLS-DA (partial least squares-discriminant analysis), and SVM-C (support vector machine-classification), were used to determine the geographical origin of the Giresun Tombul hazelnut cultivar. For this purpose, samples from unique 118 orchards were collected from eight different regions in Turkey during the 2021 and 2022 growing seasons. NIR and Raman spectra were obtained from both the shell and kernel of each sample. The results indicated that hazelnut samples exhibited distinct grouping tendencies based on growing season regardless of the spectroscopic technique and sample type (shell or kernel). Spectral information obtained from hazelnut shells demonstrated higher discriminative power concerning geographical origin compared to that obtained from hazelnut kernels. The PLS-DA models utilizing FT-NIR (Fourier transform near-infrared) and Raman spectra for hazelnut shells achieved validation accuracies of 81.7% and 88.3%, respectively, while SVM-C models yielded accuracies of 90.9% and 86.3%. It was concluded that the lignocellulosic composition of hazelnut shells, indicative of their geographic origin, can be accurately assessed using FT-NIR and Raman spectroscopy, providing a nondestructive, rapid, and user-friendly method for identifying the geographical origin of Giresun Tombul hazelnuts. PRACTICAL APPLICATION: The proposed spectroscopic methods offer a rapid and nondestructive means for hazelnut value chain actors to verify the geographic origin of Giresun Tombul hazelnuts. This could definitely enhance consumer trust by ensuring product authenticity and potentially help in preventing fraud within the hazelnut market. In addition, these methods can also be used as a reference for future studies targeting the authentication of other shelled nuts.
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