Fourier Transform Mass Spectrometry

Gross, Michael L.; Rempel, Don L.

doi:10.1126/science.6385250

Cited by 182 publications

(69 citation statements)

References 55 publications

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“…No analytical solutions exist to date to evaluate these mass measurement errors. Several groups have analyzed the ion motion using different approximations to calculate the electric field in the cell and treat ion-ion interaction and a number of models have been proposed 3,10,[20][21][22][23] to evaluate cyclotron frequency shifts induced by space charge. They are based on determining an average radial force arising from static charge distribution of the ion cloud during detection.…”

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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

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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...

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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

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“…Coulombic force has a nonlinear contribution to the ion motion equation (Mathieu's Equation), and it is difficult to use an analytical solution to comprehensively model space charge effects in an ion trap. With approximations at different levels, several theoretical methods have been proposed [18,[36][37][38][39][40][41][42], while frequently they need to be used with assistance from ion trajectory simulations [43][44][45][46][47][48][49] to provide meaningful results. The calculation of coulombic force requires excessive amount of computation resources, and it is usually not practical to perform large-scale simulations on personal computers.…”

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confidence: 99%

Accelerated Simulation Study of Space Charge Effects in Quadrupole Ion Traps Using GPU Techniques

Xiong

Fang

et al. 2012

J. Am. Soc. Mass Spectrom.

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Space charge effects play important roles in the performance of various types of mass analyzers. Simulation of space charge effects is often limited by the computation capability. In this study, we evaluate the method of using graphics processing unit (GPU) to accelerate ion trajectory simulation. Simulation using GPU has been compared with multi-core central processing unit (CPU), and an acceleration of about 390 times have been obtained using a single computer for simulation of up to 10 5 ions in quadrupole ion traps. Characteristics of trapped ions can be investigated at detailed levels within a reasonable simulation time. Space charge effects on the trapping capacities of linear and 3D ion traps, ion cloud shapes, ion motion frequency shift, mass spectrum peak coalescence effects between two ion clouds of close m/z are studied with the ion trajectory simulation using GPU.

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“…Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) [15][16][17][18][19][20] is known for its unparalleled mass accuracy and mass resolution and has become an important tool in many areas of analytical life sciences [21,22]. For this reason, the FT-ICR MS technique has been combined with the soft ionization technique MALDI using internal [23][24][25][26][27][28] as well as external [29 -37] ion sources.…”

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In-source H/D exchange and ion-molecule reactions using matrix assisted laser desorption/ionization Fourier transform ion cyclotron resonance mass spectrometry with pulsed collision and reaction gases

Witt

Fuchser

Baykut

2002

J. Am. Soc. Mass Spectrom.

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Controlled in-source ion-molecule reactions are performed for the first time in an external matrix assisted laser desorption ionization (MALDI) source of a Fourier transform ion cyclotron resonance mass spectrometer. The MALDI source with a hexapole ion guide that was originally designed to incorporate pulsed gas to collisionally cool ions (Baykut, G.;Jertz, R.; Witt, M. Rapid Commun. Mass Spectrom. 2000, 14, 1238 -1247 has been modified to allow the study of in-source ion-molecule reactions. Upon laser desorption, a reaction gas was introduced through a second inlet and allowed to interact with the MALDI-generated ions trapped in the hexapole ion guide. Performing ion-molecule reactions in the high pressure range of the ion source prior to analysis in the ion cyclotron resonance (ICR) cell allows to maintain the ultra high vacuum in the cell which is crucial for high mass resolution measurements. In addition, due to the reaction gas pressure in the hexapole product ion formation is much faster than would be otherwise possible in the ICR cell. H/D exchange reactions with different peptides are investigated, as are proton-bound complex formations. A typical experimental sequence would be ion accumulation in the hexapole ion guide from multiple laser shots, addition of cooling gas during ion formation, addition of reaction gas, varied time delays for the ion-molecule reactions, and transmission of the product ions into the ICR cell for mass analysis. In this MALDI source H/D exchange reactions for different protonated peptides are investigated, as well as proton-bound complex formations with the reaction gas triethylamine. Amino acid sequence, structural flexibility and folding state of the peptides can be seen to play a part in the reactivity of such ions. [1-5] and matrix assisted laser desorption ionization (MALDI) [6 -9] has provided mass spectrometry (MS) with two very important tools for investigating biomolecules in the gas phase. ESI and MALDI are fairly mild ionization processes, generally involving cation transfer (usually a proton), that generates positive or negative gas-phase ions while retaining the structural integrity of the analyte. More and more structural information of peptides is emerging from gas-phase studies utilizing mass spectrometry.MALDI has become one of the fastest growing techniques in mass spectrometry due to its application to biological and biochemical research [9 -14]. Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) [15][16][17][18][19][20] is known for its unparalleled mass accuracy and mass resolution and has become an important tool in many areas of analytical life sciences [21,22]. For this reason, the FT-ICR MS technique has been combined with the soft ionization technique MALDI using internal [23][24][25][26][27][28] as well as external [29 -37] ion sources. One of the striking advantages of the MALDI FT-ICR technique is high sensitivity as well as high throughput capability.Many ion chemistry studies show similarities between the behavior of gas-...

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Fourier Transform Mass Spectrometry

Cited by 182 publications

References 55 publications

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

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

Accelerated Simulation Study of Space Charge Effects in Quadrupole Ion Traps Using GPU Techniques

In-source H/D exchange and ion-molecule reactions using matrix assisted laser desorption/ionization Fourier transform ion cyclotron resonance mass spectrometry with pulsed collision and reaction gases

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