高离子选择性小型四极杆-离子阱质谱仪机理研究及其实现

Mass spectrometer, as a kind of instrument for material analysis through ion manipulation under vacuum, plays an important role in modern chemical analysis. The miniaturized mass spectrometer provides a feasible solution for in-situ analysis and field detection, and it has a good application prospect in the fields of life sciences, food safety, environmental monitoring, national defense security and other fields. However, the miniaturization of the instrument comes at the cost of performance. The problem of insufficient selectivity is obviously exposed under the interference of on-site detection of complex substrates, which greatly limits its application. This project focuses on the scientific goal of improving the ion selectivity of a miniature mass spectrometer. Based on our previous research foundation, we believe that the causes might be the impact from the continuous gas flow and high pressure of miniature mass spectrometer compared to traditional laboratory mass spectrometer. In order to test this hypothesis in this project, we carry out related theoretical, simulation and practical research. First, the mechanism of ion movement in the quadrupole ion trap under high background pressure caused by the miniaturization of the instrument will be studied; and the COMSOL+SIMION-based gas flow field and electrostatic field coupling simulation software is gonging to be developed to simulate the ion movement law in the real miniature mass spectrometer environment; To improve the selectivity and reduce the effects of gas flow, differential pressure chamber quadrupole-linear ion trap miniature mass spectrometer with discontinuous subatmospheric pressure interface will be built; On this basis, an arbitrary isolation waveform editing technology in the frequency domain will be developed to help isolate non-target ions and improve the ion isolation resolution and efficiency of the quadrupole ion trap in the high pressure chamber; Finally, a preliminary application verification will be performed in the fields of food safety or disease marker screening. This project is believed to enhance the theoretical understanding of small-scale mass spectrometry, improve the selectivity of instruments, and provide innovative tools for rapid target screening for on-site applications.

小型化质谱仪为现场原位检测提供可行方案，在诸多领域具有良好应用前景。但仪器小型化以性能的损失为代价，在现场检测复杂基质背景干扰下，明显暴露出选择性不足的问题，大大限制了其应用。为此本项目围绕提高小质谱离子选择性这一科学目标，结合前期研究基础，做出因小质谱气压升高影响离子运动规律进而使传统隔离方法失效的假设。基于该假设本项目深入展开探索。首先研究高背景气压下四极离子阱内离子运动机理；并开展真实小质谱环境下的气流场静电场耦合仿真；搭建非持续性小型差压真空腔四极杆-离子阱原理样机；在此基础上开发频域任意激励波形编辑技术，实现非目标离子的共振激发，以提高离子隔离分辨与效率；最终在食品安全或疾病标志物筛查等领域进行初步应用验证。本项目可增强对小质谱的理论认知，提高仪器选择性，为现场快速检测提供创新工具。

本项目围绕着“如何提高小型质谱仪的离子选择性？”这一科学目标展开研究，严格按照计划书和申请书的要求执行，顺利完成了全部研究内容：.理论与仿真方面：研究了四极离子阱在高气压环境下的离子运动规律，提出了气体分子碰撞的四极离子运动模型；构建了模拟小型质谱真实环境的离子分析仿真平台，并通过多软件耦合分析，研究了静电场和气流场对离子阱离子捕获性能的影响。.仪器开发方面：项目设计并搭建了一台具有非持续性进样接口的、基于四极杆-离子阱差压真空分布的新型高选择性小型质谱仪原理样机，检出限达1ppb，成功实现了单位质量分辨的离子隔离以及三个目标离子的同步选择性分析；项目提出了一种基于极化分裂方式的微芯片电喷雾离子源，可以实现液滴中正负电荷离子的选择性分析；此外，项目还提出了一种气流驱动质谱装置，可以实现在大气压环境下的直接质谱分析。.分析方法方面：针对小型质谱单位分辨离子隔离的需求，项目提出了基于SWIFTSIN的离子隔离方法；针对小型质谱高灵敏度以及高选择性的分析需求，项目提出了多次循环进样的真空离子选择性富集方案；针对小型质谱在冷却阶段的高离子束缚效率的需求，项目提出一种基于双射频电源分时复用的离子筛选分析方法。.应用验证方面：面对该项目开发的仪器和方法，项目完成了食品、医疗、环境三个领域的应用验证工作，在食品安全领域实现了保健食品中违法添加物的快速筛查检测；在复杂生物样品中实现了特定脂质异构体的成像分析；在环境检测领域实现了痕量挥发性有机物的快速监测。.通过本项目的实施，增强了对小质谱的理论认知，提高了仪器选择性，为现场快速检测提供了创新性工具。最终发表SCI学术论文5篇，其中3篇为TOP期刊，1篇为封面文章；申请发明专利4项，其中1项已授权，3项实审中；申请软件著作权1项；参加国内学术会议口头汇报1次；配合合作导师培养指导了一名博士毕业生和一名硕士研究生。

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