智能云平台在芬太尼类似物质谱鉴定中的应用与性能研究

Implementation and Performance Assessment of an Intelligent Cloud-Enabled Mass Spectrometry Recognition System for Fentanyl Analogs

  • 摘要: 芬太尼类似物因分子结构的高度多样性与快速迭代的特性,对传统分析检测技术体系构成严峻挑战。现有分析方案存在数据处理流程依赖人工判读、本地数据库覆盖范围有限、跨区域数据共享机制缺失三方面技术瓶颈。本研究提出了一种基于云平台的芬太尼类似物智能检测系统,搭建了大模型图像与语义理解、特征匹配检索与联邦搜索算法的协同分析框架。该系统通过大模型实现原始质谱数据、检测报告文本及质谱图像等多源信息的结构化特征提取,并集成一键式智能分析工作流,可自动完成从数据预处理到相似化合物匹配的全流程操作。在不同算力配置的云主机环境中,通过对系统的检索响应速度、资源占用率及并发吞吐量等关键性能指标进行系统性测试与对比,各项参数均能满足实际分析场景的应用需求。将联邦搜索算法引入鉴定系统架构,构建云端-客户端协同计算模式,通过分布式节点的协同检索机制,为毒品鉴定数据孤岛问题提供了技术方案。本研究实现了检测模式从本地离线分析向现场实时智能识别的范式转变,为跨区域协同检测网络构建提供了完整的系统级解决方案。

     

    Abstract: The proliferation of fentanyl analogs, marked by their structurally diverse and rapidly evolving molecular frameworks, presents formidable and urgent challenges to traditional detection methods. The existing techniques based on gas chromatography-mass spectrometry (GC-MS) are evidently limited by the subjective judgment of operators. The existing solutions all have obvious shortcomings. First, the manual judgment leads to the low efficiency of the entire data processing workflow. Second, the limited coverage and frequent delay of database make it unable to promptly incorporate newly emerging molecules. Third, the entirely single-point detection fails to form effective linkage, resulting in a severe issue of data silos. To overcome these deficiencies, this study specifically introduced an intelligent detection system based on a scalable cloud platform. The system combines three advanced techniques: large-scale artificial intelligence (AI) models, proprietary high-speed spectral matching algorithms, and an innovative federated retrieval framework. This integration enables a fully automated, one-click analytical workflow that fundamentally redefines the detection process. It supports multimodal inputs including raw analytical data, analytical reports, and spectral images captured by smartphones. Once data have been input, the system will automatically perform high-precision information extraction, feature analysis, and unambiguous substance identification without manual intervention. This study also conducted comprehensive and systematic testing in order to verify the overall performance of the developed system. Core parameters, including analytical accuracy, processing speed, sample throughput, and computational resource utilization, were quantitatively evaluated in the testing process. The results confirm that the system is fully capable of meeting the diverse requirements of rapid on-site sample testing. Additionally, a series of performance comparison tests were examined on the cloud platform hosts with varied performance levels. These hosts allow users to select servers tailored to specific needs, thus balancing performance and cost-effectiveness. This newly-designed system also incorporates a federated search algorithm, thereby establishing a cloud-client collaborative computing mode for detection tasks. When the algorithm is activated, the central processor searches the main path library, while distributing retrieval and matching tasks to associated clients, then the clients join in the matching and searching process. These processes achieve rapid coverage of newly emerged types of unknown controlled samples—especially under the circumstance that the main library lacks real-time updated sample data. This node-distributed network retrieval model can avoid sharing sensitive proprietary raw data, while breaking down the data silos under secure conditions. However, the operation of the algorithm will increase the overall system retrieval time, so it is necessary to carefully consider the actual needs and use the algorithm selectively. This intelligent system provides an effective solution for transforming the traditional mode of drug analysis into an intelligent multi-point collaborative detection approach, while presenting immediate and powerful tools for curbing the spread of fentanyl analogs. It can also offer some similar solutions for other scenarios related to drug control. This study effectively contributes to the integration of artificial intelligence with analytical chemistry, demonstrating the advent of an upcoming intelligent and data-driven era of analysis.

     

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