Elizma van Wyngaard , Erna Blancquaert , Hélène Nieuwoudt , Jose Luis Aleixandre-Tudo
{"title":"利用红外光谱和化学计量学预测新鲜葡萄(Vitis vinifera L.)器官的物理属性","authors":"Elizma van Wyngaard , Erna Blancquaert , Hélène Nieuwoudt , Jose Luis Aleixandre-Tudo","doi":"10.1016/j.vibspec.2024.103648","DOIUrl":null,"url":null,"abstract":"<div><p>Spectra obtained from fresh grapevine organs provide information on chemical composition but could also contain valuable information on the morphological and physical attributes. The prediction of grapevine organs physical attributes using infrared spectroscopy is explored for the first time in this study. Near infrared spectroscopy (NIR) using a solid probe (NIR-SP) and a rotating integrating sphere (NIR-RS) and mid infrared (MIR) were used to obtain spectra from fresh and intact grapevine shoots, leaves, and berries. Linear partial least squares (PLS) and non-linear least absolute shrinkage and selection operator (LASSO), and extreme gradient boost (XGBoost) were implemented to predict relevant physical attributes in grapevine organs. NIR-RS using XGBoost showed coefficients of determination in validation (R<sup>2</sup>val) of 91.01% and root mean square error of prediction (RMSEP) of 0.71 mm (6.80%) for berry diameter. Shoot diameter was predicted at R<sup>2</sup>val of 62.08% and RMSEP at 0.82 mm (12.75%) using NIR-RS with LASSO regression. Monitoring these attributes throughout the growing season can lead to important viticultural information on grapevine yield, growth, and health.</p></div>","PeriodicalId":23656,"journal":{"name":"Vibrational Spectroscopy","volume":"130 ","pages":"Article 103648"},"PeriodicalIF":2.7000,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0924203124000018/pdfft?md5=d43a1d8605e8e65bfdb8a38722371e32&pid=1-s2.0-S0924203124000018-main.pdf","citationCount":"0","resultStr":"{\"title\":\"Prediction of physical attributes in fresh grapevine (Vitis vinifera L.) organs using infrared spectroscopy and chemometrics\",\"authors\":\"Elizma van Wyngaard , Erna Blancquaert , Hélène Nieuwoudt , Jose Luis Aleixandre-Tudo\",\"doi\":\"10.1016/j.vibspec.2024.103648\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Spectra obtained from fresh grapevine organs provide information on chemical composition but could also contain valuable information on the morphological and physical attributes. The prediction of grapevine organs physical attributes using infrared spectroscopy is explored for the first time in this study. Near infrared spectroscopy (NIR) using a solid probe (NIR-SP) and a rotating integrating sphere (NIR-RS) and mid infrared (MIR) were used to obtain spectra from fresh and intact grapevine shoots, leaves, and berries. Linear partial least squares (PLS) and non-linear least absolute shrinkage and selection operator (LASSO), and extreme gradient boost (XGBoost) were implemented to predict relevant physical attributes in grapevine organs. NIR-RS using XGBoost showed coefficients of determination in validation (R<sup>2</sup>val) of 91.01% and root mean square error of prediction (RMSEP) of 0.71 mm (6.80%) for berry diameter. Shoot diameter was predicted at R<sup>2</sup>val of 62.08% and RMSEP at 0.82 mm (12.75%) using NIR-RS with LASSO regression. Monitoring these attributes throughout the growing season can lead to important viticultural information on grapevine yield, growth, and health.</p></div>\",\"PeriodicalId\":23656,\"journal\":{\"name\":\"Vibrational Spectroscopy\",\"volume\":\"130 \",\"pages\":\"Article 103648\"},\"PeriodicalIF\":2.7000,\"publicationDate\":\"2024-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S0924203124000018/pdfft?md5=d43a1d8605e8e65bfdb8a38722371e32&pid=1-s2.0-S0924203124000018-main.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Vibrational Spectroscopy\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0924203124000018\",\"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/S0924203124000018","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, ANALYTICAL","Score":null,"Total":0}
Prediction of physical attributes in fresh grapevine (Vitis vinifera L.) organs using infrared spectroscopy and chemometrics
Spectra obtained from fresh grapevine organs provide information on chemical composition but could also contain valuable information on the morphological and physical attributes. The prediction of grapevine organs physical attributes using infrared spectroscopy is explored for the first time in this study. Near infrared spectroscopy (NIR) using a solid probe (NIR-SP) and a rotating integrating sphere (NIR-RS) and mid infrared (MIR) were used to obtain spectra from fresh and intact grapevine shoots, leaves, and berries. Linear partial least squares (PLS) and non-linear least absolute shrinkage and selection operator (LASSO), and extreme gradient boost (XGBoost) were implemented to predict relevant physical attributes in grapevine organs. NIR-RS using XGBoost showed coefficients of determination in validation (R2val) of 91.01% and root mean square error of prediction (RMSEP) of 0.71 mm (6.80%) for berry diameter. Shoot diameter was predicted at R2val of 62.08% and RMSEP at 0.82 mm (12.75%) using NIR-RS with LASSO regression. Monitoring these attributes throughout the growing season can lead to important viticultural information on grapevine yield, growth, and health.
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.