Simulation for internal energy deposition in sustained off-resonance irradiation collisional activation using a Monte Carlo method

Fujiwara, M.; Naito, Yasuhide

doi:10.1002/(sici)1097-0231(19990815)13:15<1633::aid-rcm690>3.0.co;2-c

Cited by 8 publications

(12 citation statements)

References 24 publications

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“…Fujiwara and Naito simulated internal energy distribution following SORI-CID of singly protonated bradykinin with argon using the Monte Carlo method. 25 Maximum internal energy of ∼11 eV was obtained from the simulation for a peak-to-peak excitation voltage of 2 V, frequency offset of 250 Hz, and pulse duration of 20 ms. The maximum internal energy of the precursor ion was found to be inversely proportional to the ∆ν 3 , where ∆ν is the frequency offset of the excitation wave.…”

Section: Introductionmentioning

confidence: 99%

“…The influence of different experimental parameters on the effective temperature was investigated. Fujiwara and Naito simulated internal energy distribution following SORI−CID of singly protonated bradykinin with argon using the Monte Carlo method . Maximum internal energy of ∼11 eV was obtained from the simulation for a peak-to-peak excitation voltage of 2 V, frequency offset of 250 Hz, and pulse duration of 20 ms.…”

Section: Introductionmentioning

confidence: 99%

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Internal Energy Distributions Resulting from Sustained Off-Resonance Excitation in Fourier Transform Ion Cyclotron Resonance Mass Spectrometry. II. Fragmentation of the 1-Bromonaphthalene Radical Cation

2000

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The collision energy dependence of the fragmentation of the 1-bromonaphthalene radical cation was studied using sustained off-resonance excitation (SORI) in a 7 T Fourier transform ion cyclotron resonance mass spectrometer (FTMS). Fragmentation efficiency curves were obtained as a function of collision energy at four different pressures of Ar bath gas corresponding to collision numbers of 3, 5, 15, and 20. The results were modeled using RRKM/QET formalism. A refined analytical form for the collisional energy deposition function is proposed. The ability to obtain accurate fragmentation energetics of a complex system using the present approach is demonstrated. The "effective temperatures" deduced from the average internal energies for C 6 H 5 Br +• and C 10 H 7 Br +• were found to be the same for both ions provided the bath gas pressure and the maximum value of center-of-mass collision energy were the same. The range of effective temperatures from 1000 to 3700 K sampled in the present study significantly exceeds the temperature range accessible by blackbody infrared radiative dissociation (BIRD). We anticipate that the present approach can be used to study fragmentation energetics of biomolecules. IntroductionCollision-induced dissociation (CID) is a powerful tool both for determination of ion structures in the gas phase and for obtaining information on energetics and mechanisms of fragmentation processes of internally excited ions. Principles of collisional activation (CA) as well as various aspects and challenges of CA of polyatomic ions have been extensively discussed in several recent reviews. [1][2][3][4] The present study is a continuation of our group's ongoing research focused on characterizing the energy deposition function following sustained off-resonance irradiation CID (SORI-CID) in Fourier transform ion cyclotron resonance mass spectrometer (FTMS). Collisional activation in FTMS can be implemented using either on-resonance or off-resonance excitation of the precursor ion. In the former case, ions are accelerated to a desired kinetic energy with a short radio frequency (rf) pulse applied at the cyclotron frequency of the precursor ion 5,6 and activated by collisions with neutral atoms or molecules inside the ICR cell. This technique has been used to study fragmentation of relatively small ions under single-collision conditions. If multiple collisions occur, the kinetic energy of ions is effectively damped, and the efficiency of subsequent collisions is small. However, multiple collisions are clearly required to induce substantial fragmentation of large molecules (e.g., protonated peptides and proteins). Fragmentation efficiency of large molecules is limited by both (1) the decrease in the center-of-mass (CM) collision energy with increase in the mass of the precursor ion and (2) the dramatic decrease in decomposition rates with increase in the number of internal degrees of freedom.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Internal Energy Distributions Resulting from Sustained Off-Resonance Excitation in Fourier Transform Ion Cyclotron Resonance Mass Spectrometry. II. Fragmentation of the 1-Bromonaphthalene Radical Cation

2000

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“…Statistical treatment of these collisions gave birth to MonteCarlo type models. Fujiwara et al estimated probability density functions of ion-molecule collisions with several types of pseudo-random number generators [19]. Other papers use the Rice-Ramsperger-Kassel-Marcus/ quasi-equilibrium theory (RRKM/QET) [12,20,21].…”

Section: ϫ5 To 10mentioning

confidence: 99%

SORI excitation: Collisional and radiative processes

Peltz

Drahos

Vékey

2007

J. Am. Soc. Mass Spectrom.

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Theoretical modeling of sustained off-resonance irradiation collision-induced dissociation (SORI-CID) experiments in Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry is described in the present paper. Manipulation of various analytical expressions yield the result that the average laboratory frame collision energy is equal to 2/3 of the maximum kinetic energy in SORI. Survival yields (the fraction of nondecomposed molecular ions) as a function of excitation time, collision energy, and source temperature have been considered: results of MassKinetics-type reaction kinetics modeling were compared with experimental results obtained by Guo et al. (Int. J. Mass Spectrom. 2003, 225, 71-82). The results show that radiative cooling has a major influence in SORI-CID. They also suggest that collisional cooling is significant only at very low (less than 0.02 eV) center of mass collision energy; therefore it has a very small influence on the SORI process. Survival yield curves showed excellent agreement between experiments and calculations optimizing two parameters only (collisional energy-transfer efficiency and radiative cooling rate). Using leucine enkephalin as a model compound, the results indicate 0.128 Ϯ 0.021 energy deposition in a single collision and 7.5 Ϯ 0.5 s Ϫ1 infrared cooling rate. We also present that these two physical parameters cannot be properly deconvoluted. This effect shows the importance of the parallel consideration of different physical processes.

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“…The model of the energy exchange between translational and internal modes in a collision event has been described in the previous report. 10) In brief, a fraction of the internal energy exchangeable for the translational mode was determined by the ratio of random integers sampled from a PDF, whose property was given by a Gaussian distribution with adequate mean value and standard deviation, to the degrees-of-freedom of the internal mode. Then the fraction of the internal energy was added to the translational energy in the center-of-mass frame.…”

Section: Computationalmentioning

confidence: 99%

Monte Carlo Simulation for Pressurized Experimental Events in Fourier Transform Ion Cyclotron Resonance Mass Spectrometry.

Naito

Fujiwara

2002

J. Mass Spectrom. Soc. Jpn.

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An ion trajectory simulation code based on a stochastic sampling method was developed for pressurized events in Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry. The ion-neutral interaction was modeled by discrete collisions and was characterized by appropriate probability density functions. The use of randomization allows a more realistic representation of ion behaviors than a conventional approach, such as a viscous drag model. Besides, the proposed simulation can depict a time-varying internal energy, which may provide a useful measure for collisionally activated decomposition processes. The simulation code has been applied to various experimental situations of pressurized events; sustained o#-resonance irradiation, quadrupolar excitation axialization and rf-only-mode trapping. The simulation results revealed the dynamics and the energetics of a trapped ion undergoing these pressurized events.

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Simulation for internal energy deposition in sustained off-resonance irradiation collisional activation using a Monte Carlo method

Cited by 8 publications

References 24 publications

Internal Energy Distributions Resulting from Sustained Off-Resonance Excitation in Fourier Transform Ion Cyclotron Resonance Mass Spectrometry. II. Fragmentation of the 1-Bromonaphthalene Radical Cation

Internal Energy Distributions Resulting from Sustained Off-Resonance Excitation in Fourier Transform Ion Cyclotron Resonance Mass Spectrometry. II. Fragmentation of the 1-Bromonaphthalene Radical Cation

SORI excitation: Collisional and radiative processes

Monte Carlo Simulation for Pressurized Experimental Events in Fourier Transform Ion Cyclotron Resonance Mass Spectrometry.

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