Development and Application of an Automated Program for Photodissociation Spectroscopy Study Based on a FT ICR Mass Spectrometer
ZHANG Kai-lin1, 2, ZHOU Min3, SHI Ying-ying2, LI Shu-qi2, MA Li-fu1, ZHANG Xian-yi3*, WANG Yan1, KONG Xiang-lei2, 4*
1. School of Precision Instrument and Opto-Electronics Engineering, Tianjin University, Tianjin 300072, China
2. The State Key Laboratory of Elemento-Organic Chemistry, Nankai University, Tianjin 300071, China
3. School of Physics and Electronic Information, Anhui Normal University, Wuhu 241000, China
4. Collaborative Innovation Center of Chemical Science and Engineering, Nankai University, Tianjin 300071, China
Abstract：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.
Key words：Photodissociation spectroscopy; Data collection；FT-ICR mass spectrometer; Porphyrin derivatives
张凯林, 周 敏, 石莹莹, 李树奇, 马利福, 张先燚, 汪 曣, 孔祥蕾. 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[J]. 光谱学与光谱分析, 2021, 41(08): 2325-2331.
ZHANG Kai-lin, ZHOU Min, SHI Ying-ying, LI Shu-qi, MA Li-fu, ZHANG Xian-yi, WANG Yan, KONG Xiang-lei. Development and Application of an Automated Program for Photodissociation Spectroscopy Study Based on a FT ICR Mass Spectrometer. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2021, 41(08): 2325-2331.
[1] Pereverzev A Y, Koczor-Benda Z, Saparbaev E, et al. The Journal of Physical Chemistry Letters, 2020, 11(1): 206.
[2] Shi Y, Zhou M, Zhang K, et al. Journal of The American Society for Mass Spectrometry, 2019, 30(11): 2297.
[3] Ma L, Ren J, Feng R, et al. Chinese Chemistry Letters, 2018, 29(9): 1333.
[4] Yang Y, Liao G, Kong X. Scientific Reports, 2017, 7(1): 16592.
[5] Xie M, Zhang Z, Zhang Y, et al. Chinese Journal of Chemical Physics, 2020, 33(1): 43.
[6] Li H, Kong X, Jiang L, et al. The Journal of Physical Chemistry Letters, 2019, 10(9): 2162.
[7] Dang A, Korn J A, Gladden J, et al. Journal of The American Society for Mass Spectrometry, 2019, 30(9): 1558.
[8] Inokuchi Y, Ebata T, Rizzo T R. The Journal of Physical Chemistry A, 2019, 123(31): 6781.
[9] Martens J, Berden G, Gebhardt C R, et al. Review of Scientific Instruments, 2016, 87(10): 103108.
[10] Penna T C, Cervi G, Rodrigues Oliveira A F, et al. Rapid Communications in Mass Spectrometry, 2020, 34(S3): 1.
[11] ZHANG Kai-lin, ZHOU Min, SHI Ying-ying, et al(张凯林，周 敏，石莹莹, 等). Journal of Chinese Mass Spectrometry Society(质谱学报), 2020, 41(2): 181.
[12] Zhang K, Ma L, Zhou M, et al. The Journal of Physical Chemistry A, 2020, 124(26): 5280.
[13] ZHENG Xiao, ZHOU Tao, ZHANG Yan, et al(郑 霄，周 涛，张 艳, 等). Spectroscopy and Spectral Analysis(光谱学与光谱分析), 2020, 40(3): 817.
[14] Seo J, Jang J, Warnke S, et al. Journal of the American Chemical Society, 2016, 138(50): 16315.
[15] Chen J, Luo Z, Fu H, et al. The Journal of Physical Chemistry A, 2017, 121(24): 4626.
[16] Jäger P, Brendle K, Schneider E, et al. The Journal of Physical Chemistry A, 2018, 122(11): 2974.
[17] Yang S, Mu L, Feng R, et al. ACS Omega, 2019, 4(5): 8249.
