Yuexiang Huang , Jianping Tian , Xinjun Hu , Haili Yang , Liangliang Xie , Yifei Zhou , Yuanyuan Xia , Dan Huang , Kaiping He
{"title":"利用高光谱成像结合复制分配策略增强的堆叠集成学习模型预测白酒香气成分的组成","authors":"Yuexiang Huang , Jianping Tian , Xinjun Hu , Haili Yang , Liangliang Xie , Yifei Zhou , Yuanyuan Xia , Dan Huang , Kaiping He","doi":"10.1016/j.saa.2025.126398","DOIUrl":null,"url":null,"abstract":"<div><div>Ester and acid aroma compounds are crucial components affecting the fragrance of Baijiu, and their composition can endow the Baijiu with a fruity, acidic, floral, or roasted aroma. This study aims to quantitatively detect the ester and acid content in Soy Sauce-Aroma Type Baijiu (SSAB) using hyperspectral imaging (HSI) technology and a stacked ensemble learning (SEL) model. To mitigate the impact of data imbalance, an improved oversampling technique known as the replication allocation strategy (RAS) was utilized. After comparing the study results, it was found that the established RF-RAS-SEL model yielded the best performance, with an Rp2 of 0.9803 and RMSEP of 0.3314 mg/L for predicting ester content and an Rp2 of 0.9914 and an RMSEP of 0.4565 mg/L for predicting acid content. These findings demonstrate that HSI can achieve the non-destructive and accurate detection of esters and acids in SSAB, providing a novel method for analyzing Baijiu aroma.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"341 ","pages":"Article 126398"},"PeriodicalIF":4.3000,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Predicting the composition of aroma components in Baijiu using hyperspectral imaging combined with a replication allocation strategy-enhanced stacked ensemble learning model\",\"authors\":\"Yuexiang Huang , Jianping Tian , Xinjun Hu , Haili Yang , Liangliang Xie , Yifei Zhou , Yuanyuan Xia , Dan Huang , Kaiping He\",\"doi\":\"10.1016/j.saa.2025.126398\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Ester and acid aroma compounds are crucial components affecting the fragrance of Baijiu, and their composition can endow the Baijiu with a fruity, acidic, floral, or roasted aroma. This study aims to quantitatively detect the ester and acid content in Soy Sauce-Aroma Type Baijiu (SSAB) using hyperspectral imaging (HSI) technology and a stacked ensemble learning (SEL) model. To mitigate the impact of data imbalance, an improved oversampling technique known as the replication allocation strategy (RAS) was utilized. After comparing the study results, it was found that the established RF-RAS-SEL model yielded the best performance, with an Rp2 of 0.9803 and RMSEP of 0.3314 mg/L for predicting ester content and an Rp2 of 0.9914 and an RMSEP of 0.4565 mg/L for predicting acid content. These findings demonstrate that HSI can achieve the non-destructive and accurate detection of esters and acids in SSAB, providing a novel method for analyzing Baijiu aroma.</div></div>\",\"PeriodicalId\":433,\"journal\":{\"name\":\"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy\",\"volume\":\"341 \",\"pages\":\"Article 126398\"},\"PeriodicalIF\":4.3000,\"publicationDate\":\"2025-05-14\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1386142525007048\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"SPECTROSCOPY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1386142525007048","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"SPECTROSCOPY","Score":null,"Total":0}
Predicting the composition of aroma components in Baijiu using hyperspectral imaging combined with a replication allocation strategy-enhanced stacked ensemble learning model
Ester and acid aroma compounds are crucial components affecting the fragrance of Baijiu, and their composition can endow the Baijiu with a fruity, acidic, floral, or roasted aroma. This study aims to quantitatively detect the ester and acid content in Soy Sauce-Aroma Type Baijiu (SSAB) using hyperspectral imaging (HSI) technology and a stacked ensemble learning (SEL) model. To mitigate the impact of data imbalance, an improved oversampling technique known as the replication allocation strategy (RAS) was utilized. After comparing the study results, it was found that the established RF-RAS-SEL model yielded the best performance, with an Rp2 of 0.9803 and RMSEP of 0.3314 mg/L for predicting ester content and an Rp2 of 0.9914 and an RMSEP of 0.4565 mg/L for predicting acid content. These findings demonstrate that HSI can achieve the non-destructive and accurate detection of esters and acids in SSAB, providing a novel method for analyzing Baijiu aroma.
期刊介绍:
Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (SAA) is an interdisciplinary journal which spans from basic to applied aspects of optical spectroscopy in chemistry, medicine, biology, and materials science.
The journal publishes original scientific papers that feature high-quality spectroscopic data and analysis. From the broad range of optical spectroscopies, the emphasis is on electronic, vibrational or rotational spectra of molecules, rather than on spectroscopy based on magnetic moments.
Criteria for publication in SAA are novelty, uniqueness, and outstanding quality. Routine applications of spectroscopic techniques and computational methods are not appropriate.
Topics of particular interest of Spectrochimica Acta Part A include, but are not limited to:
Spectroscopy and dynamics of bioanalytical, biomedical, environmental, and atmospheric sciences,
Novel experimental techniques or instrumentation for molecular spectroscopy,
Novel theoretical and computational methods,
Novel applications in photochemistry and photobiology,
Novel interpretational approaches as well as advances in data analysis based on electronic or vibrational spectroscopy.