mass spectrometry


  • A quadrupole mass analyzer acts as a mass-selective filter and is closely related to the quadrupole ion trap, particularly the linear quadrupole ion trap except that it is
    designed to pass the untrapped ions rather than collect the trapped ones, and is for that reason referred to as a transmission quadrupole.

  • There are many mass/charge separation and isolation methods but the most commonly used is the mass instability mode in which the RF potential is ramped so that the orbit of
    ions with a mass a > b are stable while ions with mass b become unstable and are ejected on the z-axis onto a detector.

  • Hard ionization and soft ionization[edit] Quadrupole mass spectrometer and electrospray ion source used for Fenn’s early work In mass spectrometry, ionization refers to the
    production of gas phase ions suitable for resolution in the mass analyser or mass filter.

  • Sector instruments[edit] ThermoQuest AvantGarde sector mass spectrometer Further information: Sector mass spectrometer A sector field mass analyzer uses a static electric
    and/or magnetic field to affect the path and/or velocity of the charged particles in some way.

  • There are many types of mass analyzers, using either static or dynamic fields, and magnetic or electric fields, but all operate according to the above differential equation.

  • For example, electron ionization (EI) gives a high degree of fragmentation, yielding highly detailed mass spectra which when skilfully analysed can provide important information
    for structural elucidation/characterisation and facilitate identification of unknown compounds by comparison to mass spectral libraries obtained under identical operating conditions.

  • Creating ions The ion source is the part of the mass spectrometer that ionizes the material under analysis (the analyte).

  • Other ionization techniques[edit] Others include glow discharge, field desorption, fast atom bombardment, thermospray, desorption/ionization on silicon, atmospheric pressure
    chemical ionization, secondary ion mass spectrometry, spark ionization and thermal ionization.

  • [16] Time-of-flight[edit] Further information: time-of-flight mass spectrometry The time-of-flight (TOF) analyzer uses an electric field to accelerate the ions through the
    same potential, and then measures the time they take to reach the detector.

  • [2][3] Early spectrometry devices that measured the mass-to-charge ratio of ions were called mass spectrographs which consisted of instruments that recorded a spectrum of
    mass values on a photographic plate.

  • If a quadrupole is made to rapidly and repetitively cycle through a range of mass filter settings, full spectra can be reported.

  • Hard ionization techniques are processes which impart high quantities of residual energy in the subject molecule invoking large degrees of fragmentation (i.e.

  • The plasma is usually generated from argon gas, since the first ionization energy of argon atoms is higher than the first of any other elements except He, F and Ne, but lower
    than the second ionization energy of all except the most electropositive metals.

  • [14] In such instances a high energy photon, either X-ray or uv, is used to dissociate stable gaseous molecules in a carrier gas of He or Ar.

  • The third quadrupole also acts as a mass filter, to transmit a particular fragment ion to the detector.

  • There is a wide variety of ionization techniques, depending on the phase (solid, liquid, gas) of the sample and the efficiency of various ionization mechanisms for the unknown

  • Mass spectrometry is used in many different fields and is applied to pure samples as well as complex mixtures.

  • As shown above, sector instruments bend the trajectories of the ions as they pass through the mass analyzer, according to their mass-to-charge ratios, deflecting the more
    charged and faster-moving, lighter ions more.

  • Only the ions in a certain range of mass/charge ratio are passed through the system at any time, but changes to the potentials on the rods allow a wide range of m/z values
    to be swept rapidly, either continuously or in a succession of discrete hops.

  • Soft ionization refers to the processes which impart little residual energy onto the subject molecule and as such result in little fragmentation.

  • In instances where a synchrotron light source is utilized, a tuneable photon energy can be utilized to acquire a photoionization efficiency curve which can be used in conjunction
    with the charge ratio m/z to fingerprint molecular and ionic species.

  • Speed refers to the time frame of the experiment and ultimately is used to determine the number of spectra per unit time that can be generated.

  • Because of this, ions with the same m/z ratio will reach the detector at a variety of times, which broadens the peaks shown on the count vs m/z plot, but will generally not
    change the central location of the peaks, since the starting velocity of ions is generally centered at zero.

  • Some examples of ambient ionization techniques are Direct Analysis in Real Time , desorption atmospheric-pressure chemical ionization, and desorption atmospheric pressure
    photoionization among others.

  • To fix this problem, time-lag focusing/delayed extraction has been coupled with TOF-MS.[18] Quadrupole mass filter[edit] Further information: Quadrupole mass analyzer Quadrupole
    mass analyzers use oscillating electrical fields to selectively stabilize or destabilize the paths of ions passing through a radio frequency (RF) quadrupole field created between four parallel rods.

  • A mass spectrum is a type of plot of the ion signal as a function of the mass-to-charge ratio.

  • The initial velocity is often not dependent on the mass of the ion, and will turn into a difference in the final velocity.

  • The analyzer part of the spectrometer contains electric and magnetic fields, which exert forces on ions traveling through these fields.

  • The most common example of hard ionization is electron ionization.

  • The “triple quad” has three consecutive quadrupole stages, the first acting as a mass filter to transmit a particular incoming ion to the second quadrupole, a collision chamber,
    wherein that ion can be broken into fragments.

  • In these techniques, ions form in an ion source outside the mass spectrometer.

  • [6] A mass spectroscope configuration was used in early instruments when it was desired that the effects of adjustments be quickly observed.

  • The architecture lends itself well to miniaturization because as the size of a trap is reduced, the shape of the electric field near the center of the trap, the region where
    the ions are trapped, forms a shape similar to that of a hyperbolic trap.

  • This novel type of instrument leads to an additional performance enhancement in terms of resolution and/or sensitivity depending upon the magnitude and orientation of the
    applied magnetic field.

  • [24] As with the toroidal trap, linear traps and 3D quadrupole ion traps are the most commonly miniaturized mass analyzers due to their high sensitivity, tolerance for mTorr
    pressure, and capabilities for single analyzer tandem mass spectrometry (e.g.

  • Resultant ions tend to have m/z lower than the molecular ion (other than in the case of proton transfer and not including isotope peaks).

  • The term mass spectroscope continued to be used even though the direct illumination of a phosphor screen was replaced by indirect measurements with an oscilloscope.

  • The speed of a charged particle may be increased or decreased while passing through the electric field, and its direction may be altered by the magnetic field.

  • Photoionization mass spectrometry[edit] Photoionization can be used in experiments which seek to use mass spectrometry as a means of resolving chemical kinetics mechanisms
    and isomeric product branching.

  • Wilhelm Wien found that strong electric or magnetic fields deflected the canal rays and, in 1899, constructed a device with perpendicular electric and magnetic fields that
    separated the positive rays according to their charge-to-mass ratio (Q/m).

  • Here F is the force applied to the ion, m is the mass of the ion, a is the acceleration, Q is the ion charge, E is the electric field, and v × B is the vector cross product
    of the ion velocity and the magnetic field Equating the above expressions for the force applied to the ion yields: This differential equation is the classic equation of motion for charged particles.

  • Additionally, all ions are stored in the same trapping field and ejected together simplifying detection that can be complicated with array configurations due to variations
    in detector alignment and machining of the arrays.

  • with an electron or laser beam), or externally, in which case the ions are often introduced through an aperture in an endcap electrode.

  • Techniques for ionization have been key to determining what types of samples can be analyzed by mass spectrometry.

  • Thus mass spectrometers could be thought of as “mass-to-charge spectrometers”.

  • A magnetically enhanced quadrupole mass analyzer includes the addition of a magnetic field, either applied axially or transversely.

  • [52] Trace gas analysis[edit] Several techniques use ions created in a dedicated ion source injected into a flow tube or a drift tube: selected ion flow tube, and proton transfer
    reaction, are variants of chemical ionization dedicated for trace gas analysis of air, breath or liquid headspace using well defined reaction time allowing calculations of analyte concentrations from the known reaction kinetics without the
    need for internal standard or calibration.

  • Pharmacokinetics[edit] Main article: Pharmacokinetics Pharmacokinetics is often studied using mass spectrometry because of the complex nature of the matrix (often blood or
    urine) and the need for high sensitivity to observe low dose and long time point data.

  • Interpretation of mass spectra[edit] Toluene electron ionization mass spectrum Main article: Mass spectrum analysis Since the precise structure or peptide sequence of a molecule
    is deciphered through the set of fragment masses, the interpretation of mass spectra requires combined use of various techniques.

  • Another type of tandem mass spectrometry used for radiocarbon dating is accelerator mass spectrometry, which uses very high voltages, usually in the mega-volt range, to accelerate
    negative ions into a type of tandem mass spectrometer.

  • Many commercial mass spectrometers are designed to expedite the execution of such routine sequences as selected reaction monitoring (SRM), precursor ion scanning, product
    ion scanning, and neutral loss scanning.

  • • In product ion scans, the first mass analyzer is fixed to select a particular precursor ion (“parent”), while the second is scanned to find all the fragments (“products”,
    or “daughter ions”) to which it can be fragmented in the collision cell.

  • • In precursor ion scans, the second mass analyzer is fixed to select a particular fragment ion (“daughter”), while the first is scanned to find all possible precursor ions
    that could give rise to this fragment.

  • Much attention is paid to the linearity of the standard curve; however it is not uncommon to use curve fitting with more complex functions such as quadratics since the response
    of most mass spectrometers is less than linear across large concentration ranges.

  • [27][28] Ion cyclotron resonance is an older mass analysis technique similar to FTMS except that ions are detected with a traditional detector.

  • [38] All tandem mass spectrometry data comes from the experimental analysis of standards at multiple collision energies and in both positive and negative ionization modes.

  • Data analysis[edit] Mass spectrometry data analysis is specific to the type of experiment producing the data.

  • The uniqueness of this magnetic sector mass spectrometer may have been the fact that a plane of detectors, each purposely positioned to collect all of the ion species expected
    to be in the samples, allowed the instrument to simultaneously report all of the gases respired by the patient.

  • An important example is the issue of which matrix is used for MALDI spotting, since much of the energetics of the desorption/ionization event is controlled by the matrix rather
    than the laser power.

  • In the first, intact proteins are ionized by either of the two techniques described above, and then introduced to a mass analyzer.

  • Because the number of ions leaving the mass analyzer at a particular instant is typically quite small, considerable amplification is often necessary to get a signal.

  • A recent technique for structure elucidation in mass spectrometry, called precursor ion fingerprinting, identifies individual pieces of structural information by conducting
    a search of the tandem spectra of the molecule under investigation against a library of the product-ion spectra of structurally characterized precursor ions.

  • Certain types of mass spectrometry data are best represented as a mass chromatogram.

  • [32] • In SRM, the first analyzer allows only a single mass through and the second analyzer monitors for multiple user-defined fragment ions over longer dwell-times than could
    be achieved in a full scan.

  • One example is MALDI-TOF, which refers to a combination of a matrix-assisted laser desorption/ionization source with a time-of-flight mass analyzer.

  • [33] Common mass spectrometer configurations and techniques When a specific combination of source, analyzer, and detector becomes conventional in practice, a compound acronym
    may arise to designate it succinctly.

  • Tandem mass spectrometry purposely produces fragment ions post-source and can drastically change the sort of data achieved by an experiment.

  • Usually the first strategy for identifying an unknown compound is to compare its experimental mass spectrum against a library of mass spectra.

  • These instruments, sometimes referred to as isotope ratio mass spectrometers, usually use a single magnet to bend a beam of ionized particles towards a series of Faraday cups
    which convert particle impacts to electric current.

  • In keeping with the performance and mass range of available mass spectrometers, two approaches are used for characterizing proteins.

  • [39] However, the high temperatures (300°C) used in the GC-MS injection port (and oven) can result in thermal degradation of injected molecules, thus resulting in the measurement
    of degradation products instead of the actual molecule(s) of interest.

  • In a scanning instrument, the signal produced in the detector during the course of the scan versus where the instrument is in the scan (at what m/Q) will produce a mass spectrum,
    a record of ions as a function of m/Q.

  • [55][56][57] There is currently considerable interest in the use of very high sensitivity mass spectrometry for microdosing studies, which are seen as a promising alternative
    to animal experimentation.

  • An important application using tandem mass spectrometry is in protein identification.

  • Many mass spectrometers work in either negative ion mode or positive ion mode.

  • [66] Mass spectrometers are also widely used in space missions to measure the composition of plasmas.

  • [30] Tandem mass spectrometry A tandem mass spectrometer is one capable of multiple rounds of mass spectrometry, usually separated by some form of molecule fragmentation.

  • [42] Ion mobility[edit] Main article: Ion-mobility spectrometry–mass spectrometry Ion mobility spectrometry-mass spectrometry (IMS/MS or IMMS) is a technique where ions are
    first separated by drift time through some neutral gas under an applied electrical potential gradient before being introduced into a mass spectrometer.

  • [45] Data and analysis Data representations[edit] See also: Mass spectrometry data format Mass spectrometry produces various types of data.

  • An example of this is isotope-ratio mass spectrometry, which refers in practice to the use of a limited number of sector based mass analyzers; this name is used to refer to
    both the application and the instrument used for the application.

  • [65] Also on board the Cassini–Huygens spacecraft was an ion and neutral mass spectrometer which had been taking measurements of Titan’s atmospheric composition as well as
    the composition of Enceladus’ plumes.

  • When the characteristic pattern of peptides is used for the identification of the protein the method is called peptide mass fingerprinting, if the identification is performed
    using the sequence data determined in tandem MS analysis it is called de novo peptide sequencing.

  • [68] Found mostly in the operating room, they were a part of a complex system, in which respired gas samples from patients undergoing anesthesia were drawn into the instrument
    through a valve mechanism designed to sequentially connect up to 32 rooms to the mass spectrometer.

  • Other types of mass spectrometry data are well represented as a three-dimensional contour map.

  • [70] The soft landing technique was first reported in 1977 for the reaction of low energy sulfur containing ions on a lead surface.

  • Together, neutral loss and precursor ion scans can be used to hunt for chemicals with particular motifs.

  • Although the mass range was limited to slightly over 120 u, fragmentation of some of the heavier molecules negated the need for a higher detection limit.

  • Different types of ion source result in different arrays of fragments produced from the original molecules.

  • This produces data about the IMS separation and the mass-to-charge ratio of the ions in a manner similar to LC-MS.[44] The duty cycle of IMS is short relative to liquid chromatography
    or gas chromatography separations and can thus be coupled to such techniques, producing triple modalities.

  • Differences in mass among isotopes of an element are very small, and the less abundant isotopes of an element are typically very rare, so a very sensitive instrument is required.

  • Recent studies show that secondary electrospray ionization (SESI) is a powerful technique to monitor drug kinetics via breath analysis.

  • Some isotope ratios are used to determine the age of materials for example as in carbon dating.

  • [63] A third approach is also beginning to be used, this intermediate “middle-down” approach involves analyzing proteolytic peptides that are larger than the typical tryptic

  • • In neutral loss scans, the two mass analyzers are scanned in parallel, but separated by the mass of a molecular subunit of interest to the analyst.

  • The collection of peptide products are often separated by chromatography prior to introduction to the mass analyzer.

  • Certain applications of mass spectrometry have developed monikers that although strictly speaking would seem to refer to a broad application, in practice have come instead
    to connote a specific or a limited number of instrument configurations.

  • An electron ionization source produces many fragments and mostly single-charged (1-) radicals (odd number of electrons), whereas an electrospray source usually produces non-radical
    quasimolecular ions that are frequently multiply charged.

  • Ions of different mass are resolved according to impact time.


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