基于FT-ICR质谱仪的光解离光谱自动化谱图采集程序的开发与应用

光解离光谱在气相离子结构及动力学研究中发挥着重要的作用.这种方法非常灵活,可在实验室中利用不同种类的激光器及质谱仪的结合来开展相应的研究.但也存在一些问题,例如,自动化水平低,费时,长时间的操作容易引入人为错误,使实验结果的可信度降低.为解决此类问题,该工作开发了一套可用于光谱自动采集和分析的程序AutoMS.该程序包...

Development and Application of an Automated Program for Photodissociation Spectroscopy Study Based on a FT ICR Mass Spectrometer

Photodissociation spectroscopy plays a significant role in studying the structure and kinetics of species in the gas phase. This method is very flexible and can be realized by combining different kinds of lasers and mass spectrometers in the laboratory. However, the method also brings some problems, such as time-consuming, mainly relying on manual operation, low degree of automation and prone to artificial errors. To solve the problem, we design a program named AutoMS, which can collect and analyze data automatically. The program consists of two parts. The first part AutoSpecMS integrates multiple commercial lasers and one commercial high-resolution FT ICR mass spectrometer. It can realize automatic scanning of the action spectrum through user setting parameters, reducing labor intensity and avoiding human error. The second part AutoDataMS is used for the analysis of obtained experimental data. It can be applied for displaying photodissociation mass spectra and action spectra in the forms of one-dimensional, two-dimensional or three-dimensional graphics. The feasibility of this program has been experimentally verified by the selected examples of tetraphenylpyrrin (TPP), tetra (4-carboxypyryl) porphyrin (TCPP) and tetra (4-aminophenyl) porphyrin (TAPP). The UV-Vis action spectra of TPP, TCPP and TAPP in the 210~700 nm band were collected automatically using the program. Yield spectra of some photofragment ions have also been obtained, whichare helpful for users to analyze the dissociation mechanism and dynamics of the system. More valuable information can be obtained by considering the corresponding photodissociation mass spectra and photodissociation spectrum simultaneously. 2D and 3D spectra can also be obtained by the program of AutoDataMS, enhancing the visualization of the experimental data. Further data analysis about the three samples studied here showed that the UV-Vis action spectra of the molecules have obvious substituent effects. In addition, the correlation analysis of ions was fulfilled through the program, providing more information relative to the dissociation process. It is believed that the method and procedure described in this paper have good expansibility and applicability and can be applied as a good reference for many related works.