Yijing Zhang , Shamukaer Alimujiang , Changhao Jia , Zixuan Yan , Yuanjian Zhang , Wenlong Li
{"title":"利用便携式质谱融合技术提高便携式近红外光谱的准确性和可解释性——以当归地理溯源为例","authors":"Yijing Zhang , Shamukaer Alimujiang , Changhao Jia , Zixuan Yan , Yuanjian Zhang , Wenlong Li","doi":"10.1016/j.microc.2025.114564","DOIUrl":null,"url":null,"abstract":"<div><div>With growing consumer demand for food quality and safety, rapid and accurate origin traceability has become increasingly important. Portable near-infrared spectroscopy (NIR) and portable mass spectrometry (PMS) have shown respective advantages in food authenticity assessment. However, no study has yet explored the integration of both technologies for origin identification. This study proposes a multilevel data fusion strategy combining NIR and PMS to enhance the traceability accuracy of <em>Angelica sinensis</em> Radix (ASR), a regionally distinctive food ingredient. After applying the mahalanobis distance method to eliminate outliers, classification models based on random forest, radial basis function neural network, and serpent optimization-support vector machine (SO-SVM) were built using both NIR and PMS data. Preprocessing and variable selection techniques were employed to improve model robustness. The SG-MSC-2nd Der-SO-SVM model yielded the best performance on NIR data, while the SS-CMA-ES-SO-SVM model achieved optimal results for PMS data. Among fusion strategies, the Bayesian model averaging-based approach outperformed low-level and mid-level fusion methods, achieving 0.95 accuracy and a Kappa value of 0.91 on the independent validation set. This study demonstrates that the fusion of complementary spectroscopic and spectrometric data offers a powerful solution for improving origin traceability and provides a valuable reference for food quality monitoring.</div></div>","PeriodicalId":391,"journal":{"name":"Microchemical Journal","volume":"216 ","pages":"Article 114564"},"PeriodicalIF":4.9000,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Improving accuracy and interpretability of portable near-infrared spectroscopy via portable mass spectrometry fusion: A case study on the geographical traceability of Angelica sinensis\",\"authors\":\"Yijing Zhang , Shamukaer Alimujiang , Changhao Jia , Zixuan Yan , Yuanjian Zhang , Wenlong Li\",\"doi\":\"10.1016/j.microc.2025.114564\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>With growing consumer demand for food quality and safety, rapid and accurate origin traceability has become increasingly important. Portable near-infrared spectroscopy (NIR) and portable mass spectrometry (PMS) have shown respective advantages in food authenticity assessment. However, no study has yet explored the integration of both technologies for origin identification. This study proposes a multilevel data fusion strategy combining NIR and PMS to enhance the traceability accuracy of <em>Angelica sinensis</em> Radix (ASR), a regionally distinctive food ingredient. After applying the mahalanobis distance method to eliminate outliers, classification models based on random forest, radial basis function neural network, and serpent optimization-support vector machine (SO-SVM) were built using both NIR and PMS data. Preprocessing and variable selection techniques were employed to improve model robustness. The SG-MSC-2nd Der-SO-SVM model yielded the best performance on NIR data, while the SS-CMA-ES-SO-SVM model achieved optimal results for PMS data. Among fusion strategies, the Bayesian model averaging-based approach outperformed low-level and mid-level fusion methods, achieving 0.95 accuracy and a Kappa value of 0.91 on the independent validation set. This study demonstrates that the fusion of complementary spectroscopic and spectrometric data offers a powerful solution for improving origin traceability and provides a valuable reference for food quality monitoring.</div></div>\",\"PeriodicalId\":391,\"journal\":{\"name\":\"Microchemical Journal\",\"volume\":\"216 \",\"pages\":\"Article 114564\"},\"PeriodicalIF\":4.9000,\"publicationDate\":\"2025-07-14\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Microchemical Journal\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0026265X25019186\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, ANALYTICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Microchemical Journal","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0026265X25019186","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, ANALYTICAL","Score":null,"Total":0}
Improving accuracy and interpretability of portable near-infrared spectroscopy via portable mass spectrometry fusion: A case study on the geographical traceability of Angelica sinensis
With growing consumer demand for food quality and safety, rapid and accurate origin traceability has become increasingly important. Portable near-infrared spectroscopy (NIR) and portable mass spectrometry (PMS) have shown respective advantages in food authenticity assessment. However, no study has yet explored the integration of both technologies for origin identification. This study proposes a multilevel data fusion strategy combining NIR and PMS to enhance the traceability accuracy of Angelica sinensis Radix (ASR), a regionally distinctive food ingredient. After applying the mahalanobis distance method to eliminate outliers, classification models based on random forest, radial basis function neural network, and serpent optimization-support vector machine (SO-SVM) were built using both NIR and PMS data. Preprocessing and variable selection techniques were employed to improve model robustness. The SG-MSC-2nd Der-SO-SVM model yielded the best performance on NIR data, while the SS-CMA-ES-SO-SVM model achieved optimal results for PMS data. Among fusion strategies, the Bayesian model averaging-based approach outperformed low-level and mid-level fusion methods, achieving 0.95 accuracy and a Kappa value of 0.91 on the independent validation set. This study demonstrates that the fusion of complementary spectroscopic and spectrometric data offers a powerful solution for improving origin traceability and provides a valuable reference for food quality monitoring.
期刊介绍:
The Microchemical Journal is a peer reviewed journal devoted to all aspects and phases of analytical chemistry and chemical analysis. The Microchemical Journal publishes articles which are at the forefront of modern analytical chemistry and cover innovations in the techniques to the finest possible limits. This includes fundamental aspects, instrumentation, new developments, innovative and novel methods and applications including environmental and clinical field.
Traditional classical analytical methods such as spectrophotometry and titrimetry as well as established instrumentation methods such as flame and graphite furnace atomic absorption spectrometry, gas chromatography, and modified glassy or carbon electrode electrochemical methods will be considered, provided they show significant improvements and novelty compared to the established methods.