通过结合近红外光谱建模的单类模型和判别方法对阿根廷茶叶进行地理认证

IF 3.7 2区 化学 Q2 AUTOMATION & CONTROL SYSTEMS Chemometrics and Intelligent Laboratory Systems Pub Date : 2024-06-06 DOI:10.1016/j.chemolab.2024.105156
Diana C. Fechner , RamónA. Martinez , Melisa J. Hidalgo , Adriano Araújo Gomes , Roberto G. Pellerano , Héctor C. Goicoechea
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引用次数: 0

摘要

在这项研究中,使用近红外光谱(NIRS)分析了来自南美国家(阿根廷、巴西和巴拉圭)和亚洲国家(印度和中国)的 110 个茶叶样本,并采用两步化学计量鉴定策略(类别建模技术和判别分析)对阿根廷的商业茶叶进行鉴定。第一步,利用预处理的近红外光谱数据,建立并验证单类模型,以鉴定南美茶叶。为此,使用了数据驱动的类类比软独立建模(DD-SIMCA)和单类偏最小二乘法(OC-PLS)。DD-SIMCA 模型的结果最好,灵敏度为 93.10%,特异性为 100%,有效率为 95.00%。第二步,使用支持向量机(SVM)建立并验证多类模型,以区分阿根廷和南美邻国的茶叶样本。最佳模型是通过基于快速相关性过滤(FCBF)方法选出的九个变量的组合,准确率为 98.30%。因此,我们得出结论,将近红外光谱和两步化学计量学工具相结合,可用于鉴定类间相似度高的样品的地理来源。
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Geographic authentication of argentinian teas by combining one-class models and discriminant methods for modeling near infrared spectra

In this study, 110 tea samples from South American countries (Argentina, Brazil, and Paraguay) and Asian countries (India and China) were analyzed using near-infrared spectroscopy (NIRS) together with a two-step chemometric authentication strategy (class modeling techniques and discriminant analysis) to authenticate commercial teas from Argentina. In the first step, one-class models were built and validated to authenticate South American teas using preprocessed NIRS data. For this purpose, data-driven soft independent modeling of class analogy (DD-SIMCA) and one-class partial least squares (OC-PLS) were used. The DD-SIMCA model gave the best results, with a sensitivity of 93.10%, specificity of 100%, and efficiency of 95.00%. In the second step, a support vector machine (SVM) was used to build and validate a multiclass model to discriminate between tea samples from Argentina and neighboring countries of South America. The best model was the combination of nine variables selected by the fast correlation-based filter (FCBF) method, with an accuracy of 98.30%. Therefore, we conclude that the combination of NIRS and two-step chemometric tools can be used to authenticate the geographical origin of samples with high inter-class similarity.

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来源期刊
CiteScore
7.50
自引率
7.70%
发文量
169
审稿时长
3.4 months
期刊介绍: Chemometrics and Intelligent Laboratory Systems publishes original research papers, short communications, reviews, tutorials and Original Software Publications reporting on development of novel statistical, mathematical, or computer techniques in Chemistry and related disciplines. Chemometrics is the chemical discipline that uses mathematical and statistical methods to design or select optimal procedures and experiments, and to provide maximum chemical information by analysing chemical data. The journal deals with the following topics: 1) Development of new statistical, mathematical and chemometrical methods for Chemistry and related fields (Environmental Chemistry, Biochemistry, Toxicology, System Biology, -Omics, etc.) 2) Novel applications of chemometrics to all branches of Chemistry and related fields (typical domains of interest are: process data analysis, experimental design, data mining, signal processing, supervised modelling, decision making, robust statistics, mixture analysis, multivariate calibration etc.) Routine applications of established chemometrical techniques will not be considered. 3) Development of new software that provides novel tools or truly advances the use of chemometrical methods. 4) Well characterized data sets to test performance for the new methods and software. The journal complies with International Committee of Medical Journal Editors'' Uniform requirements for manuscripts.
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