The feasibility of using ATR-FTIR spectroscopy combined with one-class support vector machine in screening turmeric powders

IF 2.7 3区 化学 Q2 CHEMISTRY, ANALYTICAL Vibrational Spectroscopy Pub Date : 2024-01-01 DOI:10.1016/j.vibspec.2023.103646
Joel I. Ballesteros, Len Herald V. Lim, Rheo B. Lamorena
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Abstract

Once turmeric has been ground into powder, it is difficult to tell visually if it has been tampered with. In this study, ATR-FTIR spectroscopy was used in tandem with one-class support vector machine (OCSVM) to detect adulteration in turmeric powder. The OCSVM models were trained using 42 pure turmeric powder samples, optimized using 30 pure turmeric powder samples, and subsequently evaluated by classifying 30 pure and 120 adulterated (cornstarch, Metanil Yellow, Orange II, and Sudan I) samples. Preprocessing methods, such as Savitzky-Golay (SG)-derivatives, standard normal variate (SNV), and multiplicative scatter correction (MSC), were used individually and in combination to obtain the best-performing model. Models were assessed by comparing the sensitivity, specificity, and efficiency values and compared with one-class soft independent modeling of class analogy (OCSIMCA). The best performing OCSVM model (sensitivity = 1.00, specificity = 0.89) was obtained by first conducting an MSC on the raw data followed by SG-2nd derivative transformation. It also has an efficiency value of 0.94, which was 0.14 higher than when data preprocessing was not done. Compared to the results of OCSIMCA, the OCSVM model gave a higher efficiency value and can detect lower levels of cornstarch adulteration. Also, the results showed that inclusion of data preprocessing can lead to a better classification model. With the obtained evaluation parameter values, ATR-spectroscopy coupled with OCSVM demonstrated its potential for screening turmeric powder products.

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使用 ATR-FTIR 光谱结合一类支持向量机筛选姜黄粉的可行性
一旦姜黄被磨成粉末,就很难用肉眼辨别它是否被掺假。在这项研究中,ATR-傅立叶变换红外光谱法与单类支持向量机(OCSVM)一起用于检测姜黄粉中的掺假。使用 42 个纯姜黄粉样品对 OCSVM 模型进行了训练,使用 30 个纯姜黄粉样品对其进行了优化,随后通过对 30 个纯样品和 120 个掺假样品(玉米淀粉、美他尼尔黄、橙 II 和苏丹 I)进行分类对 OCSVM 模型进行了评估。预处理方法,如萨维茨基-戈莱(SG)-阶乘、标准正态变异(SNV)和乘法散度校正(MSC),被单独或组合使用,以获得性能最佳的模型。通过比较灵敏度、特异性和效率值对模型进行了评估,并与一类类比软独立建模(OCSIMCA)进行了比较。性能最好的 OCSVM 模型(灵敏度 = 1.00,特异性 = 0.89)是通过首先对原始数据进行 MSC,然后进行 SG-2 次导数变换得到的。其效率值为 0.94,比未进行数据预处理时高 0.14。与 OCSIMCA 的结果相比,OCSVM 模型的效率值更高,能检测出更低水平的玉米淀粉掺假。此外,结果还表明,加入数据预处理可以得到更好的分类模型。根据所获得的评估参数值,ATR 光谱法与 OCSVM 的结合证明了其在筛选姜黄粉产品方面的潜力。
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来源期刊
Vibrational Spectroscopy
Vibrational Spectroscopy 化学-分析化学
CiteScore
4.70
自引率
4.00%
发文量
103
审稿时长
52 days
期刊介绍: Vibrational Spectroscopy provides a vehicle for the publication of original research that focuses on vibrational spectroscopy. This covers infrared, near-infrared and Raman spectroscopies and publishes papers dealing with developments in applications, theory, techniques and instrumentation. The topics covered by the journal include: Sampling techniques, Vibrational spectroscopy coupled with separation techniques, Instrumentation (Fourier transform, conventional and laser based), Data manipulation, Spectra-structure correlation and group frequencies. The application areas covered include: Analytical chemistry, Bio-organic and bio-inorganic chemistry, Organic chemistry, Inorganic chemistry, Catalysis, Environmental science, Industrial chemistry, Materials science, Physical chemistry, Polymer science, Process control, Specialized problem solving.
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