{"title":"Quality identification of <i>Amomi fructus</i> using E-nose, HS-GC-IMS, and intelligent data fusion methods.","authors":"Pan-Pan Zhang, Xin-Jing Gui, Xue-Hua Fan, Han-Li, Hai-Yang Li, Xiao-Peng Li, Feng-Yu Dong, Yan-Li Wang, Jing-Yao, Jun-Han Shi, Rui-Xin Liu","doi":"10.3389/fchem.2025.1544743","DOIUrl":null,"url":null,"abstract":"<p><p><i>Amomi fructus</i> (AF) has been used for both medicinal and food purposes for centuries. However, issues such as source mixing, substandard quality, and product adulteration often affect its efficacy. This study used E-nose (EN) and headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS) to determine and analyze the volatile organic compounds (VOCs) in AF and its counterfeit products. A total of 111 VOCs were detected by HS-GC-IMS, with 101 tentatively identified. Orthogonal Partial Least Squares-Discriminant Analysis (OPLS-DA) identified 47 VOCs as differential markers for distinguishing authentic AF from counterfeits (VIP value >1 and <i>P</i> < 0.05). Based on the E-nose sensor response value and the peak volumes of the 111 VOCs, the unguided Principal Component Analysis (PCA), guided Principal Component Analysis-Discriminant Analysis (PCA-DA), and Partial Least Squares-Discriminant Analysis (PLS-DA) models were established to differentiate AF by authenticity, origin, and provenance. The authenticity identification model achieved 100.00% accuracy after PCA analysis, while the origin identification model and the provenance identification model were 95.65% (HS-GC-IMS: PLS-DA) and 98.18% (HS-GC-IMS: PCA-DA/PLS-DA), respectively. Further data-level fusion of E-nose and HS-GC-IMS significantly improved the accuracy of the origin identification model to 97.96% (PLS-DA), outperforming single-source data modeling. In conclusion, the intelligent data fusion algorithm based on E-nose and HS-GC-IMS data effectively identifies the authenticity, origin, and provenance of AF, providing a rapid and accurate method for quality evaluation.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1544743"},"PeriodicalIF":3.8000,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11840568/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Frontiers in Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.3389/fchem.2025.1544743","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/1/1 0:00:00","PubModel":"eCollection","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
摘要
几个世纪以来,Amomi fructus(AF)一直被用于药用和食用目的。然而,来源混杂、质量不达标和产品掺假等问题往往会影响其功效。本研究采用电子鼻(EN)和顶空气相色谱-离子迁移谱法(HS-GC-IMS)测定和分析 AF 及其假冒产品中的挥发性有机化合物(VOCs)。HS-GC-IMS 共检测出 111 种挥发性有机化合物,其中 101 种被初步确定。正交偏最小二乘法判别分析(OPLS-DA)确定了 47 种挥发性有机化合物为鉴别 AF 真假的差异标记(VIP 值大于 1,P < 0.05)。根据电子鼻传感器的响应值和 111 种挥发性有机化合物的峰值体积,建立了非指导性主成分分析(PCA)、指导性主成分分析-判别分析(PCA-DA)和偏最小二乘法-判别分析(PLS-DA)模型,以区分 AF 的真伪、产地和出处。经过 PCA 分析,真实性识别模型的准确率达到 100.00%,而来源识别模型和出处识别模型的准确率分别为 95.65%(HS-GC-IMS:PLS-DA)和 98.18%(HS-GC-IMS:PCA-DA/PLS-DA)。E-nose 和 HS-GC-IMS 的进一步数据级融合将原产地识别模型的准确率显著提高到 97.96%(PLS-DA),优于单一来源数据建模。总之,基于 E-nose 和 HS-GC-IMS 数据的智能数据融合算法能有效识别 AF 的真伪、来源和出处,为质量评估提供了一种快速准确的方法。
Quality identification of Amomi fructus using E-nose, HS-GC-IMS, and intelligent data fusion methods.
Amomi fructus (AF) has been used for both medicinal and food purposes for centuries. However, issues such as source mixing, substandard quality, and product adulteration often affect its efficacy. This study used E-nose (EN) and headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS) to determine and analyze the volatile organic compounds (VOCs) in AF and its counterfeit products. A total of 111 VOCs were detected by HS-GC-IMS, with 101 tentatively identified. Orthogonal Partial Least Squares-Discriminant Analysis (OPLS-DA) identified 47 VOCs as differential markers for distinguishing authentic AF from counterfeits (VIP value >1 and P < 0.05). Based on the E-nose sensor response value and the peak volumes of the 111 VOCs, the unguided Principal Component Analysis (PCA), guided Principal Component Analysis-Discriminant Analysis (PCA-DA), and Partial Least Squares-Discriminant Analysis (PLS-DA) models were established to differentiate AF by authenticity, origin, and provenance. The authenticity identification model achieved 100.00% accuracy after PCA analysis, while the origin identification model and the provenance identification model were 95.65% (HS-GC-IMS: PLS-DA) and 98.18% (HS-GC-IMS: PCA-DA/PLS-DA), respectively. Further data-level fusion of E-nose and HS-GC-IMS significantly improved the accuracy of the origin identification model to 97.96% (PLS-DA), outperforming single-source data modeling. In conclusion, the intelligent data fusion algorithm based on E-nose and HS-GC-IMS data effectively identifies the authenticity, origin, and provenance of AF, providing a rapid and accurate method for quality evaluation.
期刊介绍:
Frontiers in Chemistry is a high visiblity and quality journal, publishing rigorously peer-reviewed research across the chemical sciences. Field Chief Editor Steve Suib at the University of Connecticut is supported by an outstanding Editorial Board of international researchers. This multidisciplinary open-access journal is at the forefront of disseminating and communicating scientific knowledge and impactful discoveries to academics, industry leaders and the public worldwide.
Chemistry is a branch of science that is linked to all other main fields of research. The omnipresence of Chemistry is apparent in our everyday lives from the electronic devices that we all use to communicate, to foods we eat, to our health and well-being, to the different forms of energy that we use. While there are many subtopics and specialties of Chemistry, the fundamental link in all these areas is how atoms, ions, and molecules come together and come apart in what some have come to call the “dance of life”.
All specialty sections of Frontiers in Chemistry are open-access with the goal of publishing outstanding research publications, review articles, commentaries, and ideas about various aspects of Chemistry. The past forms of publication often have specific subdisciplines, most commonly of analytical, inorganic, organic and physical chemistries, but these days those lines and boxes are quite blurry and the silos of those disciplines appear to be eroding. Chemistry is important to both fundamental and applied areas of research and manufacturing, and indeed the outlines of academic versus industrial research are also often artificial. Collaborative research across all specialty areas of Chemistry is highly encouraged and supported as we move forward. These are exciting times and the field of Chemistry is an important and significant contributor to our collective knowledge.