An ion trajectory model for fourier transform ion cyclotron resonance mass spectrometry

Hearn, B.A.; Watson, Clifford H.; Baykut, Gökhan; Eyler, John R.

doi:10.1016/0168-1176(90)80029-3

Cited by 22 publications

(10 citation statements)

References 18 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The early studies investigated the effects of various external fields and ion–neutral collisions on single particle trajectories. Herold & Kouzes (), Hearn et al (), Xiang, Guan, & Marshall (), Guan et al (), Naito & Inoue (), Londry, Alfred, & March (); Julian et al () The availability of the program (Dahl, ), simplified the task of understanding different aspects of single ion motion in cells of arbitrary geometry. This PC based ion trajectory program is able to show single ion trajectories in different kinds of ICR cells with relatively high accuracy.…”

Section: Simulation Of Ion Motionmentioning

confidence: 99%

Fourier transform ion cyclotron resonance (FT ICR) mass spectrometry: Theory and simulations

Nikolaev

Kostyukevich

Vladimirov

2014

Mass Spectrometry Reviews

163

125

View full text Add to dashboard Cite

Fourier transform ion cyclotron resonance (FT ICR) mass spectrometer offers highest resolving power and mass accuracy among all types of mass spectrometers. Its unique analytical characteristics made FT ICR important tool for proteomics, metabolomics, petroleomics, and investigation of complex mixtures. Signal acquisition in FT ICR MS takes long time (up to minutes). During this time ion-ion interaction considerably affects ion motion and result in decreasing of the resolving power. Understanding of those effects required complicated theory and supercomputer simulations but culminated in the invention of the ion trap with dynamic harmonization which demonstrated the highest resolving power ever achieved. In this review we summarize latest achievements in theory and simulation of FT ICR mass spectrometers.

show abstract

Section: Simulation Of Ion Motionmentioning

confidence: 99%

Fourier transform ion cyclotron resonance (FT ICR) mass spectrometry: Theory and simulations

Nikolaev

Kostyukevich

Vladimirov

2014

Mass Spectrometry Reviews

163

125

View full text Add to dashboard Cite

show abstract

“…9 The early studies investigated the effects of various external fields and ion-neutral collisions on single particle trajectories. [10][11][12][13][14][15][16] The availability of the SIMION program 17 simplified the task of understanding different aspects of single ion motion in cells of arbitrary geometry. This PC-based ion trajectory program is able to show single ion trajectories in different kinds of ICR cells with relatively high accuracy.…”

mentioning

confidence: 99%

Realistic modeling of ion cloud motion in a Fourier transform ion cyclotron resonance cell by use of a particle‐in‐cell approach

Nikolaev

Heeren

Popov

et al. 2007

Rapid Comm Mass Spectrometry

View full text Add to dashboard Cite

Using a 'Particle-In-Cell' approach taken from plasma physics we have developed a new threedimensional (3D) parallel computer code that today yields the highest possible accuracy of ion trajectory calculations in electromagnetic fields. This approach incorporates coulombic ion-ion and ion-image charge interactions into the calculation. The accuracy is achieved through the implementation of an improved algorithm (the so-called Boris algorithm) that mathematically eliminates cyclotron motion in a magnetic field from digital equations for ion motion dynamics. It facilitates the calculation of the cyclotron motion without numerical errors. At every time-step in the simulation the electric potential inside the cell is calculated by direct solution of Poisson's equation. Calculations are performed on a computational grid with up to 128 T 128 T 128 nodes using a fast Fourier transform algorithm. The ion populations in these simulations ranged from 1000 up to 1 000 000 ions. A maximum of 3 000 000 time-steps were employed in the ion trajectory calculations. This corresponds to an experimental detection time-scale of seconds. In addition to the ion trajectories integral time-domain signals and mass spectra were calculated. The phenomena observed include phase locking of particular m/z ions (high-resolution regime) inside larger ion clouds. A focus was placed on behavior of a cloud of ions of a single m/z value to understand the nature of Fourier transform ion cyclotron resonance (FTICR) resolution and mass accuracy in selected ion mode detection. The behavior of two and three ion clouds of different but close m/z was investigated as well. Peak coalescence effects were observed in both cases. Very complicated ion cloud dynamics in the case of three ion clouds was demonstrated. It was found that magnetic field does not influence phase locking for a cloud of ions of a single m/z. The ion cloud evolution time-scale is inversely proportional to magnetic field. The number of ions needed for peak coalescence depends quadratically on the magnetic field. Copyright # 2007 John Wiley & Sons, Ltd.The leading role Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) plays in biological mass spectrometry is directly related to its unsurpassed resolution and mass accuracy combined with the possibility of utilizing all known ionization and fragmentation methods. Further improvement of mass accuracy will be greatly facilitated by a more detailed understanding of the motion of ions during ion introduction into the FTICR cell, excitation of their cyclotron motion, fragmentation and detection of induced signal. Starting from the early days of FTICR-MS the theory of ion motion in the ICR cell was an important research topic in this field. The dynamics of single particles inside the FTICR trap was analyzed by many groups in both the FTICR and physics communities. [1][2][3][4][5][6][7][8] The FTICR community has been interested mainly in obtaining a calibration formula, which connects measured frequency with ion mass. 9 The e...

show abstract

“…11, may not occur when the cycle filling Eqn (22) becomes shorter than a half-cycle of the trapping oscillation. The longest cycle appears immediately after the resonant point, namely the time between n = 0 and 1 in Eqn (22). Hence this avoidable z-ejection may arise only in the following case:…”

Section: Incidental Z-ejection In Broadband Excitationmentioning

confidence: 96%

“…It should be noted that a higher sweep rate results in non-uniformity of the excitation spectrum 11 and, in addition, a non-zero average value of the excitation waveform which causes an undesirable ion drift in a direction perpendicular both to the excitation electric field and to the magnetic field. 22 These effects may cause mass discrimination in the FTICR spectrum.…”

Section: Optimization Of Chirp Excitationsmentioning

confidence: 99%

“…When ions are irradiated by a burst excitation electric field at a frequency slightly different from the cyclotron resonance frequency, they cannot remain immobile but are accelerated and decelerated alternately during the excitation period. Hearn et al 22 derived equations for the x-and y-positions of an ion undergoing offresonance excitation from the first-order approximated FTICR model in which the magnetic and electric fields are given by B = (0,0,B) and E = [E sin(ω e t + φ),0,0].[cosω c tsinφ + ω e ω c sinω c tcosφ -sin (ω e t + φ)] (1) where (x 0 , y 0 ), v 0 and are the initial position, velocity and phase of the ion in the xy plane, respectively. When ω e → ω c , the last terms of above equations become dominant.…”

mentioning

confidence: 97%

See 1 more Smart Citation

Non-linear Effects on Fourier Transform Ion Cyclotron Resonance Mass Spectra Induced by Off-resonance Excitations

Naito

Inoue

1997

Rapid Commun. Mass Spectrom.

View full text Add to dashboard Cite

Computer simulation studies were made to analyse the behavior of ions under broadband excitation in a cylindrical FTICR ion trap. The mechanism of off-resonance excitation of ions was investigated by displaying the tangential components of the Lorentz force and phase diagram. It was found that a combination of the off-resonance effect with the inhomogeneity of an RF excitation field causes incidental z-ejection of trapped ions. © 1997 by John Wiley & Sons, Ltd. Received 18 November 1996; Revised 8 February 1997; Accepted 12 February 1997 Rapid. Commun. Mass Spectrom. 11, 578-586 (1997 In Fourier transform ion cyclotron resonance (FTICR) mass spectrometry, detection of ions is performed first by coherently accelerating ions to larger cyclotron orbits (excitation) and second by sensing alternating image currents induced on the detection circuit.1,2 This 'indirect' or 'non-destructive' detection enables the same batch of ions to be measured repeatedly so as to improve mass resolving power and sensitivity [3][4][5][6][7] or to be used to execute multiple tandem mass spectrometric (MS n ) experiments without consuming a large amount of sample.8 This indirect ion detection is one of the notable features of FTICR mass spectrometry; however, the intensity of the detected signal is strongly dependent upon the ICR excitation processes. To establish quantitative accuracy and reproducibility in FTICR ions should be accelerated to well defined orbits. 9The motion of RF-irradiated ions in an FTICR ion trap can be treated approximately by expanding analytical forms of the electric potential in the ion trap up to some orders in Cartesian coordinates. The first-order approximation is the simplest case which results in motion in a spatially uniform excitation field where the ion cyclotron radius is linearly proportional to the excitation magnitude 10,11 and the relative positions of ions in the coherent packet do not change during the excitation period.12 This approximation scheme corresponds to an RF field generated by a pair of infinitely extended parallel excitation electrodes. However, in a real FTICR ion trap, the configuration of the electric field is far from such an idealized model. The solution which takes account of the fourth-order expansion for the RF potential already brings in the coupling of axial and radial ion motion at the bipolar radial excitation frequencies of 2ω z and ω + + 2 ω z , [13][14][15][16][17][18][19][20] in which ω z and ω + denote the axial-trapping oscillation frequency and the effective ion cyclotron frequency in the inhomogeneous trapping electric field, respectively. These 'unfavorable' resonances may accelerate ions toward trapping plates and result in eventual loss of ions. This 'z-ejection' phenomenon is thought to cause a mass discrimination effect under certain experimental conditions. 13With the development of high-performance computers, the ICR excitation processes have been studied numerically with these computers rather than analytically. Xiang and Marshall 20 calculated the ion traj...

show abstract

An ion trajectory model for fourier transform ion cyclotron resonance mass spectrometry

Cited by 22 publications

References 18 publications

Fourier transform ion cyclotron resonance (FT ICR) mass spectrometry: Theory and simulations

Fourier transform ion cyclotron resonance (FT ICR) mass spectrometry: Theory and simulations

Realistic modeling of ion cloud motion in a Fourier transform ion cyclotron resonance cell by use of a particle‐in‐cell approach

Non-linear Effects on Fourier Transform Ion Cyclotron Resonance Mass Spectra Induced by Off-resonance Excitations

Contact Info

Product

Resources

About