Spectroscopy and Spectral Analysis, Volume. 41, Issue 8, 2325(2021)
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.
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Kai-lin ZHANG, Min ZHOU, Ying-ying SHI, Shu-qi LI, Li-fu MA, Xian-yi ZHANG, Yan WANG, Xiang-lei KONG. Development and Application of an Automated Program for Photodissociation Spectroscopy Study Based on a FT ICR Mass Spectrometer[J]. Spectroscopy and Spectral Analysis, 2021, 41(8): 2325
Category: Research Articles
Received: Jul. 4, 2020
Accepted: --
Published Online: Sep. 8, 2021
The Author Email: ZHANG Kai-lin (zhkl@tju.edu.cn)