离子阱质谱仪质量分段校正算法研究  

Study on Mass Calibration Segmentation Algorithm of Ion Trap Mass Spectrometer

作　　者：裴泓明 刘梅英[2] 徐赫奕 张谛 谢洁 屈子裕 黄泽建[2] 蒋长元 蒙颖艳 戴新华[2] 方向[2] 王庆辉[1] 江游[2] PEI Hong-ming;LIU Mei-ying;XU He-yi;ZHANG Di;XIE Jie;QU Zi-yu;HUANG Ze-jian;JIANG Chang-yuan;MENG Ying-yan;DAI Xin-hua;FANG Xiang;WANG Qing-hui;JIANG You(Shenyang University of Chemical Technology,Shenyang 110142,China;National Institute of Metrology,Beijing 100013,China)

机构地区：[1]沈阳化工大学,辽宁沈阳110142 [2]中国计量科学研究院,北京100013

出　　处：《质谱学报》2023年第5期676-684,I0004,共10页Journal of Chinese Mass Spectrometry Society

基　　金：国家重大科学仪器设备开发专项(2020YFF01014603);国家自然科学基金-国家重大科研仪器研制项目(21927812);中国计量科学研究院基本业务费项目(AKY1934)。

摘　　要：针对质谱仪质量校正过程中分段校正模式下手动分段效率低的问题,本研究设计了一种自动分段校正算法,以提高校正精度,方便快速操作。利用逐点拟合来判断分段区间是否符合要求并确定各分段区间,使质量范围自动分段以减小各检查点的质量偏差。实验结果表明,该算法可将质量范围合理分段,并建立新的线性关系,使各检查点偏差控制在较低的预设范围(0.1 u)内,有效地提高了仪器校正效率及测量精度。In order to ensure the measurement accuracy of ion trap mass spectrometer,it is necessary to perform mass calibration on the instrument when there is a mass shift.Mass calibration can be achieved by improving the stability of the electrical components or upgrading the hardware with significant technical costs.Compared with hardware optimization,mass calibration based on software algorithms can better utilize the performance of existing instruments.Mass calibration can be achieved by manually inputting standard samples or calibration solution parameters.However,mass axis calibration in this way still requires setting specific segmentation points based on the actual situation and manually adjusting them to achieve the desired accuracy.Therefore,to improve the low efficiency with manual segmentation during mass calibration,an automatic segmented calibration algorithm was proposed to improve the calibration accuracy and facilitate rapid operation.The algorithm used point by point fitting to determine whether the segment interval met the requirements and also determined each segment interval.At the same time,the mass axis was automatically segmented to reduce the mass deviation of each checkpoint.This method was compared with traditional method,different deviation thresholds were explored,and multiple instruments were selected to verify this method.The results showed that the algorithm can reasonably segment the mass axis and establish a new linear relationship between electrical parameters and m/z under existing conditions,allowing the deviation of each checkpoint to be controlled within a lower preset range(±0.1 u),thus improving the instrument's calibration efficiency and measurement accuracy,reducing the difficulty of personnel operation.The significance of this study is that the algorithm only adjusts and optimizes the signals generated by the hardware without changing the structure of the instrument itself,which is helpful for improving the overall performance and stability of the instrument.Moreover,the princi

关 键 词：质谱仪 质量校正 质量偏移 自动校正算法 线形离子阱 

分 类 号：O657.63[理学—分析化学]