{"title":"人工智能和机器学习与表面增强拉曼光谱(SERS)结合的应用","authors":"Hashim Jabbar , Inass Abdulah Zgair , Kamran Heydaryan , Shaymaa Awad Kadhim , Saeideh Mehmandoust , Vahid Eskandari , Hossein Sahbafar","doi":"10.1016/j.chemolab.2025.105445","DOIUrl":null,"url":null,"abstract":"<div><div>Surface-enhanced Raman spectroscopy (SERS) offers exceptional sensitivity for identifying and detecting a wide range of compounds by greatly enhancing Raman signals from molecules on metal surfaces. SERS application has been further transformed by the integration of artificial intelligence (AI) and machine learning (ML), which automates spectrum interpretation, enhances identification accuracy, and optimizes experimental settings. This paper examines current developments in the synergistic use of AI and ML with SERS in a variety of disciplines, including environmental monitoring, food safety, pathogen detection, and disease diagnosis. Studies that have been published show that these models can distinguish between analytes such as bacteria, viruses, cancer cells, and chemical substances with above 95 % accuracy. The promise of these methods is shown by the fact that some research even showed 100 % accuracy in sample identification. Food safety, environmental monitoring, and clinical diagnostics might all be revolutionized by SERS-ML techniques because of their great sensitivity, specificity, and reliability. Future research should focus on extending clinical applications, enhancing substrate capabilities and detection limitations, incorporating sophisticated machine learning techniques, and increasing the application broadness. In order to improve the robustness and practicality of these methodologies, further validation in larger cohorts and real-world contexts is also emphasized. The study demonstrates how combining AI/ML with SERS offers the potential to fundamentally change the fields of materials research, environmental monitoring, diagnostics, and other related fields.</div></div>","PeriodicalId":9774,"journal":{"name":"Chemometrics and Intelligent Laboratory Systems","volume":"263 ","pages":"Article 105445"},"PeriodicalIF":3.7000,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Applications of artificial intelligence and machine learning in combination with surface-enhanced Raman spectroscopy (SERS)\",\"authors\":\"Hashim Jabbar , Inass Abdulah Zgair , Kamran Heydaryan , Shaymaa Awad Kadhim , Saeideh Mehmandoust , Vahid Eskandari , Hossein Sahbafar\",\"doi\":\"10.1016/j.chemolab.2025.105445\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Surface-enhanced Raman spectroscopy (SERS) offers exceptional sensitivity for identifying and detecting a wide range of compounds by greatly enhancing Raman signals from molecules on metal surfaces. SERS application has been further transformed by the integration of artificial intelligence (AI) and machine learning (ML), which automates spectrum interpretation, enhances identification accuracy, and optimizes experimental settings. This paper examines current developments in the synergistic use of AI and ML with SERS in a variety of disciplines, including environmental monitoring, food safety, pathogen detection, and disease diagnosis. Studies that have been published show that these models can distinguish between analytes such as bacteria, viruses, cancer cells, and chemical substances with above 95 % accuracy. The promise of these methods is shown by the fact that some research even showed 100 % accuracy in sample identification. Food safety, environmental monitoring, and clinical diagnostics might all be revolutionized by SERS-ML techniques because of their great sensitivity, specificity, and reliability. Future research should focus on extending clinical applications, enhancing substrate capabilities and detection limitations, incorporating sophisticated machine learning techniques, and increasing the application broadness. In order to improve the robustness and practicality of these methodologies, further validation in larger cohorts and real-world contexts is also emphasized. The study demonstrates how combining AI/ML with SERS offers the potential to fundamentally change the fields of materials research, environmental monitoring, diagnostics, and other related fields.</div></div>\",\"PeriodicalId\":9774,\"journal\":{\"name\":\"Chemometrics and Intelligent Laboratory Systems\",\"volume\":\"263 \",\"pages\":\"Article 105445\"},\"PeriodicalIF\":3.7000,\"publicationDate\":\"2025-05-27\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemometrics and Intelligent Laboratory Systems\",\"FirstCategoryId\":\"94\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0169743925001303\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"AUTOMATION & CONTROL SYSTEMS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemometrics and Intelligent Laboratory Systems","FirstCategoryId":"94","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0169743925001303","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"AUTOMATION & CONTROL SYSTEMS","Score":null,"Total":0}
Applications of artificial intelligence and machine learning in combination with surface-enhanced Raman spectroscopy (SERS)
Surface-enhanced Raman spectroscopy (SERS) offers exceptional sensitivity for identifying and detecting a wide range of compounds by greatly enhancing Raman signals from molecules on metal surfaces. SERS application has been further transformed by the integration of artificial intelligence (AI) and machine learning (ML), which automates spectrum interpretation, enhances identification accuracy, and optimizes experimental settings. This paper examines current developments in the synergistic use of AI and ML with SERS in a variety of disciplines, including environmental monitoring, food safety, pathogen detection, and disease diagnosis. Studies that have been published show that these models can distinguish between analytes such as bacteria, viruses, cancer cells, and chemical substances with above 95 % accuracy. The promise of these methods is shown by the fact that some research even showed 100 % accuracy in sample identification. Food safety, environmental monitoring, and clinical diagnostics might all be revolutionized by SERS-ML techniques because of their great sensitivity, specificity, and reliability. Future research should focus on extending clinical applications, enhancing substrate capabilities and detection limitations, incorporating sophisticated machine learning techniques, and increasing the application broadness. In order to improve the robustness and practicality of these methodologies, further validation in larger cohorts and real-world contexts is also emphasized. The study demonstrates how combining AI/ML with SERS offers the potential to fundamentally change the fields of materials research, environmental monitoring, diagnostics, and other related fields.
期刊介绍:
Chemometrics and Intelligent Laboratory Systems publishes original research papers, short communications, reviews, tutorials and Original Software Publications reporting on development of novel statistical, mathematical, or computer techniques in Chemistry and related disciplines.
Chemometrics is the chemical discipline that uses mathematical and statistical methods to design or select optimal procedures and experiments, and to provide maximum chemical information by analysing chemical data.
The journal deals with the following topics:
1) Development of new statistical, mathematical and chemometrical methods for Chemistry and related fields (Environmental Chemistry, Biochemistry, Toxicology, System Biology, -Omics, etc.)
2) Novel applications of chemometrics to all branches of Chemistry and related fields (typical domains of interest are: process data analysis, experimental design, data mining, signal processing, supervised modelling, decision making, robust statistics, mixture analysis, multivariate calibration etc.) Routine applications of established chemometrical techniques will not be considered.
3) Development of new software that provides novel tools or truly advances the use of chemometrical methods.
4) Well characterized data sets to test performance for the new methods and software.
The journal complies with International Committee of Medical Journal Editors'' Uniform requirements for manuscripts.