四极杆质谱质量分辨自动调节技术研究

质谱仪器的质量分辨是指仪器区分两个质量相近离子的能力，是仪器的一项重要指标。为了保持四极杆质谱仪质量分辨的稳定性和可靠性，降低仪器维护成本，实现仪器的自动化及智能化，本实验室研究了一套适用于四极杆质谱仪质量分辨的自动调节算法。该算法实现了对质谱谱峰半峰宽（full width at half maximum, FWHM）的检测，并通过与设定的FWHM目标值进行对比的方式对仪器进行调整，最终使FWHM达到目标值，达到自动调节质量分辨的目的。本研究在由中国计量科学研究院研发的四极杆质谱仪上开展相关工作，根据该仪器的电路设计，建立算法流程，将算法理论应用于具体仪器。使用四极杆质谱仪常用的标准物质全氟三丁胺（PFTBA）测试算法调节四极杆质谱仪的质量分辨，实验结果均达到预期。该算法对四极杆质谱仪具有普适性，降低了对操作人员调节仪器能力的要求，提高了仪器的稳定性。算法经多次测试，均可达到减小实验数据偏差，提高谱图质量分辨的目的。

Research on Automatic Adjustment of Mass Resolution in Quadrupole Mass Spectrometry

Mass resolution of a mass spectrometer refers to the ability of the instrument to distinguish between two ions of similar mass, and is an important indicator of the instrument. In order to maintain the stability of the mass resolution of the quadrupole mass spectrometer, reduce the maintenance cost of the instrument, and realize the automation and intelligence of the instrument, the laboratory developed a set of automatic adjustment algorithms for mass resolution of the quadrupole mass spectrometer. The algorithm detected the full width at half maximum(FWHM) of the mass spectrum, and adjusted the instrument by comparing with the set FWHM target value. Through this process the FWHM finally reached the target value and the instrument achieved the purpose of automatic adjustment of mass resolution. This work was based on quadrupole mass spectrometer which was designed by National Institute of Metrology(NIM). Follow the way of this instrument’s circuit designed, the algorithm flow was built, and algorithm theory was putted on this instrument. At last, using the standard material perfluorotributylamine(PFTBA), which was commonly used in quadrupole mass spectrometers, the test algorithm was used to adjust the mass resolution of the quadrupole mass spectrometer. The experimental results were all up to expectations. The algorithm had universal applicability to the quadrupole mass spectrometer, which reduced the requirement for the operator to adjust the instrument and improved the stability of the instrument. After many tests, the algorithm could achieve the purpose of reducing the deviation of experimental data and improving the quality resolution of the spectrum.