Joel I. Ballesteros, Len Herald V. Lim, Rheo B. Lamorena
{"title":"使用 ATR-FTIR 光谱结合一类支持向量机筛选姜黄粉的可行性","authors":"Joel I. Ballesteros, Len Herald V. Lim, Rheo B. Lamorena","doi":"10.1016/j.vibspec.2023.103646","DOIUrl":null,"url":null,"abstract":"<div><p>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.</p></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"130 ","pages":"Article 103646"},"PeriodicalIF":2.7000,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0924203123001534/pdfft?md5=783becce2ec3780d0598d28a3ecdff00&pid=1-s2.0-S0924203123001534-main.pdf","citationCount":"0","resultStr":"{\"title\":\"The feasibility of using ATR-FTIR spectroscopy combined with one-class support vector machine in screening turmeric powders\",\"authors\":\"Joel I. Ballesteros, Len Herald V. Lim, Rheo B. Lamorena\",\"doi\":\"10.1016/j.vibspec.2023.103646\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>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.</p></div>\",\"PeriodicalId\":23656,\"journal\":{\"name\":\"Vibrational Spectroscopy\",\"volume\":\"130 \",\"pages\":\"Article 103646\"},\"PeriodicalIF\":2.7000,\"publicationDate\":\"2024-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S0924203123001534/pdfft?md5=783becce2ec3780d0598d28a3ecdff00&pid=1-s2.0-S0924203123001534-main.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Vibrational Spectroscopy\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0924203123001534\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, ANALYTICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Vibrational Spectroscopy","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0924203123001534","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, ANALYTICAL","Score":null,"Total":0}
The feasibility of using ATR-FTIR spectroscopy combined with one-class support vector machine in screening turmeric powders
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.
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.