Pub Date : 2024-02-01DOI: 10.56530/spectroscopy.yr5374m6
H. Mark, Jerome Workman
In this column and its successor, we describe and explain some algorithms and data transforms beyond those commonly used. We present and discuss algorithms that are rarely, if ever, used in practice, despite having been described in the literature. These comprise algorithms used in conjunction with continuous spectra, as well as those used with discrete spectra.
{"title":"Data Transforms in Chemometric Calibrations, Part 4A: Continuous-Wavelength Spectra and Discrete-Wavelength Models","authors":"H. Mark, Jerome Workman","doi":"10.56530/spectroscopy.yr5374m6","DOIUrl":"https://doi.org/10.56530/spectroscopy.yr5374m6","url":null,"abstract":"In this column and its successor, we describe and explain some algorithms and data transforms beyond those commonly used. We present and discuss algorithms that are rarely, if ever, used in practice, despite having been described in the literature. These comprise algorithms used in conjunction with continuous spectra, as well as those used with discrete spectra.","PeriodicalId":510460,"journal":{"name":"Spectroscopy","volume":"28 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139879421","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-01DOI: 10.56530/spectroscopy.zb2875c7
Jerome Workman
Spectroscopy is publishing a series of feature articles highlighting the lives and careers of the most influential spectroscopists over the past 100 years. These individuals were selected by our Editorial Advisory Board and team of editors to represent the leading figures in spectroscopy over the century. Our second featured Icon of Spectroscopy is Peter R. Griffiths.
光谱学》将出版一系列专题文章，重点介绍过去 100 年来最具影响力的光谱学家的生平和职业生涯。这些人是由我们的编辑顾问委员会和编辑团队挑选出来的，代表了本世纪光谱学的领军人物。我们的第二位光谱学偶像是 Peter R. Griffiths。
{"title":"Peter Griffiths: Icon of Infrared Spectroscopy","authors":"Jerome Workman","doi":"10.56530/spectroscopy.zb2875c7","DOIUrl":"https://doi.org/10.56530/spectroscopy.zb2875c7","url":null,"abstract":"Spectroscopy is publishing a series of feature articles highlighting the lives and careers of the most influential spectroscopists over the past 100 years. These individuals were selected by our Editorial Advisory Board and team of editors to represent the leading figures in spectroscopy over the century. Our second featured Icon of Spectroscopy is Peter R. Griffiths.","PeriodicalId":510460,"journal":{"name":"Spectroscopy","volume":"21 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139872273","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-01DOI: 10.56530/spectroscopy.zb2875c7
Jerome Workman
Spectroscopy is publishing a series of feature articles highlighting the lives and careers of the most influential spectroscopists over the past 100 years. These individuals were selected by our Editorial Advisory Board and team of editors to represent the leading figures in spectroscopy over the century. Our second featured Icon of Spectroscopy is Peter R. Griffiths.
光谱学》将出版一系列专题文章，重点介绍过去 100 年来最具影响力的光谱学家的生平和职业生涯。这些人是由我们的编辑顾问委员会和编辑团队挑选出来的，代表了本世纪光谱学的领军人物。我们的第二位光谱学偶像是 Peter R. Griffiths。
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Pub Date : 2024-02-01DOI: 10.56530/spectroscopy.jh1773v4
Yijia Luo, Jingrui Zhao, He Zhu, Xiaohan Li, Juan Dong, Jingtao Sun
Harvest time assessment during the grape-ripening process can provide meaningful information for vineyard harvest scheduling. The purpose of this study was to investigate the identification of the harvest time of grape clusters using near-infrared (NIR) spectroscopy. During the harvest season from September to October 2019, bunches of Cabernet Sauvignon grapes were examined. Before establishing two classification models, namely partial least-squares discriminant analysis (PLS-DA) and support vector machine (SVM) models, raw spectra were processed by different pre-processing methods, including multiplicative signal correction (MSC), mean-centering, the standard normal variable (SNV), and the Savitzky-Golay method. Competitive adaptive weighted sampling (CARS) and the successive projections algorithm (SPA) were employed to select the optimal wavenumbers. The results indicate that NIR spectroscopy is a potentially promising approach for the rapid identification of different harvest times of Cabernet Sauvignon grapes, and the proposed technique is helpful for the prediction of ripened and over-ripened Cabernet Sauvignon grapes during the harvest time.
{"title":"Prediction of the Harvest Time of Cabernet Sauvignon Grapes Using Near-Infrared Spectroscopy","authors":"Yijia Luo, Jingrui Zhao, He Zhu, Xiaohan Li, Juan Dong, Jingtao Sun","doi":"10.56530/spectroscopy.jh1773v4","DOIUrl":"https://doi.org/10.56530/spectroscopy.jh1773v4","url":null,"abstract":"Harvest time assessment during the grape-ripening process can provide meaningful information for vineyard harvest scheduling. The purpose of this study was to investigate the identification of the harvest time of grape clusters using near-infrared (NIR) spectroscopy. During the harvest season from September to October 2019, bunches of Cabernet Sauvignon grapes were examined. Before establishing two classification models, namely partial least-squares discriminant analysis (PLS-DA) and support vector machine (SVM) models, raw spectra were processed by different pre-processing methods, including multiplicative signal correction (MSC), mean-centering, the standard normal variable (SNV), and the Savitzky-Golay method. Competitive adaptive weighted sampling (CARS) and the successive projections algorithm (SPA) were employed to select the optimal wavenumbers. The results indicate that NIR spectroscopy is a potentially promising approach for the rapid identification of different harvest times of Cabernet Sauvignon grapes, and the proposed technique is helpful for the prediction of ripened and over-ripened Cabernet Sauvignon grapes during the harvest time.","PeriodicalId":510460,"journal":{"name":"Spectroscopy","volume":"1070 ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139831299","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-01DOI: 10.56530/spectroscopy.ui9669c4
Menglu Li, Katsumasa Fujita
The field of analytical chemistry is well established. It’s time to develop the field of analytical biology—an emerging discipline that blends various research fields to provide a holistic view of biological phenomena.
{"title":"Analytical Biology: An Emerging Discipline for the Future","authors":"Menglu Li, Katsumasa Fujita","doi":"10.56530/spectroscopy.ui9669c4","DOIUrl":"https://doi.org/10.56530/spectroscopy.ui9669c4","url":null,"abstract":"The field of analytical chemistry is well established. It’s time to develop the field of analytical biology—an emerging discipline that blends various research fields to provide a holistic view of biological phenomena.","PeriodicalId":510460,"journal":{"name":"Spectroscopy","volume":"3 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139814993","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-01DOI: 10.56530/spectroscopy.yr5374m6
H. Mark, Jerome Workman
In this column and its successor, we describe and explain some algorithms and data transforms beyond those commonly used. We present and discuss algorithms that are rarely, if ever, used in practice, despite having been described in the literature. These comprise algorithms used in conjunction with continuous spectra, as well as those used with discrete spectra.
{"title":"Data Transforms in Chemometric Calibrations, Part 4A: Continuous-Wavelength Spectra and Discrete-Wavelength Models","authors":"H. Mark, Jerome Workman","doi":"10.56530/spectroscopy.yr5374m6","DOIUrl":"https://doi.org/10.56530/spectroscopy.yr5374m6","url":null,"abstract":"In this column and its successor, we describe and explain some algorithms and data transforms beyond those commonly used. We present and discuss algorithms that are rarely, if ever, used in practice, despite having been described in the literature. These comprise algorithms used in conjunction with continuous spectra, as well as those used with discrete spectra.","PeriodicalId":510460,"journal":{"name":"Spectroscopy","volume":"51 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139819588","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-01DOI: 10.56530/spectroscopy.ia6269u7
Fran Adar
By now, it is well known that Raman spectroscopy provides information on the chemical composition of materials, and that said information can be made available in real time–that is, during a reaction. While many types of reactions can be monitored, one of the most important types is polymerization. Polymerization reactions typically involve the loss of a carbon double bond as the chain length is increased, and because the signals from π electrons are strong, the ability to follow this reaction until the end is quite good. However, setting up a polymerization experiment for demonstration purposes can be hazardous. Here, we will show the chemical and spectral changes that occur during the cure of a commercial epoxy.
{"title":"Monitoring Chemical Changes by Raman Spectroscopy","authors":"Fran Adar","doi":"10.56530/spectroscopy.ia6269u7","DOIUrl":"https://doi.org/10.56530/spectroscopy.ia6269u7","url":null,"abstract":"By now, it is well known that Raman spectroscopy provides information on the chemical composition of materials, and that said information can be made available in real time–that is, during a reaction. While many types of reactions can be monitored, one of the most important types is polymerization. Polymerization reactions typically involve the loss of a carbon double bond as the chain length is increased, and because the signals from π electrons are strong, the ability to follow this reaction until the end is quite good. However, setting up a polymerization experiment for demonstration purposes can be hazardous. Here, we will show the chemical and spectral changes that occur during the cure of a commercial epoxy.","PeriodicalId":510460,"journal":{"name":"Spectroscopy","volume":"5 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139874759","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-01DOI: 10.56530/spectroscopy.ui9669c4
Menglu Li, Katsumasa Fujita
The field of analytical chemistry is well established. It’s time to develop the field of analytical biology—an emerging discipline that blends various research fields to provide a holistic view of biological phenomena.
{"title":"Analytical Biology: An Emerging Discipline for the Future","authors":"Menglu Li, Katsumasa Fujita","doi":"10.56530/spectroscopy.ui9669c4","DOIUrl":"https://doi.org/10.56530/spectroscopy.ui9669c4","url":null,"abstract":"The field of analytical chemistry is well established. It’s time to develop the field of analytical biology—an emerging discipline that blends various research fields to provide a holistic view of biological phenomena.","PeriodicalId":510460,"journal":{"name":"Spectroscopy","volume":"9 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139874742","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-01DOI: 10.56530/spectroscopy.jh1773v4
Yijia Luo, Jingrui Zhao, He Zhu, Xiaohan Li, Juan Dong, Jingtao Sun
Harvest time assessment during the grape-ripening process can provide meaningful information for vineyard harvest scheduling. The purpose of this study was to investigate the identification of the harvest time of grape clusters using near-infrared (NIR) spectroscopy. During the harvest season from September to October 2019, bunches of Cabernet Sauvignon grapes were examined. Before establishing two classification models, namely partial least-squares discriminant analysis (PLS-DA) and support vector machine (SVM) models, raw spectra were processed by different pre-processing methods, including multiplicative signal correction (MSC), mean-centering, the standard normal variable (SNV), and the Savitzky-Golay method. Competitive adaptive weighted sampling (CARS) and the successive projections algorithm (SPA) were employed to select the optimal wavenumbers. The results indicate that NIR spectroscopy is a potentially promising approach for the rapid identification of different harvest times of Cabernet Sauvignon grapes, and the proposed technique is helpful for the prediction of ripened and over-ripened Cabernet Sauvignon grapes during the harvest time.
{"title":"Prediction of the Harvest Time of Cabernet Sauvignon Grapes Using Near-Infrared Spectroscopy","authors":"Yijia Luo, Jingrui Zhao, He Zhu, Xiaohan Li, Juan Dong, Jingtao Sun","doi":"10.56530/spectroscopy.jh1773v4","DOIUrl":"https://doi.org/10.56530/spectroscopy.jh1773v4","url":null,"abstract":"Harvest time assessment during the grape-ripening process can provide meaningful information for vineyard harvest scheduling. The purpose of this study was to investigate the identification of the harvest time of grape clusters using near-infrared (NIR) spectroscopy. During the harvest season from September to October 2019, bunches of Cabernet Sauvignon grapes were examined. Before establishing two classification models, namely partial least-squares discriminant analysis (PLS-DA) and support vector machine (SVM) models, raw spectra were processed by different pre-processing methods, including multiplicative signal correction (MSC), mean-centering, the standard normal variable (SNV), and the Savitzky-Golay method. Competitive adaptive weighted sampling (CARS) and the successive projections algorithm (SPA) were employed to select the optimal wavenumbers. The results indicate that NIR spectroscopy is a potentially promising approach for the rapid identification of different harvest times of Cabernet Sauvignon grapes, and the proposed technique is helpful for the prediction of ripened and over-ripened Cabernet Sauvignon grapes during the harvest time.","PeriodicalId":510460,"journal":{"name":"Spectroscopy","volume":"30 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139891569","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-01DOI: 10.56530/spectroscopy.ia6269u7
Fran Adar
By now, it is well known that Raman spectroscopy provides information on the chemical composition of materials, and that said information can be made available in real time–that is, during a reaction. While many types of reactions can be monitored, one of the most important types is polymerization. Polymerization reactions typically involve the loss of a carbon double bond as the chain length is increased, and because the signals from π electrons are strong, the ability to follow this reaction until the end is quite good. However, setting up a polymerization experiment for demonstration purposes can be hazardous. Here, we will show the chemical and spectral changes that occur during the cure of a commercial epoxy.
{"title":"Monitoring Chemical Changes by Raman Spectroscopy","authors":"Fran Adar","doi":"10.56530/spectroscopy.ia6269u7","DOIUrl":"https://doi.org/10.56530/spectroscopy.ia6269u7","url":null,"abstract":"By now, it is well known that Raman spectroscopy provides information on the chemical composition of materials, and that said information can be made available in real time–that is, during a reaction. While many types of reactions can be monitored, one of the most important types is polymerization. Polymerization reactions typically involve the loss of a carbon double bond as the chain length is increased, and because the signals from π electrons are strong, the ability to follow this reaction until the end is quite good. However, setting up a polymerization experiment for demonstration purposes can be hazardous. Here, we will show the chemical and spectral changes that occur during the cure of a commercial epoxy.","PeriodicalId":510460,"journal":{"name":"Spectroscopy","volume":"43 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139814840","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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