• Mass Spectrometry Letters
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• v.12 no.2
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• pp.41-46
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• 2021

Collision-induced dissociation (CID) and higher-energy collisional dissociation (HCD) are the widely used fragmentation technique in mass spectrometry-based proteomics studies. Understanding the fragmentation pattern from the tandem mass spectra using statistical methods helps to implement efficient spectrum analysis algorithms. The study characterizes the frequency of occurrence of multi-charged fragment ions and their neutral loss events of doubly and triply charged peptides in the CID and HCD spectrum. The dependency of the length of the fragment ion on the occurrence of multi-charged fragment ion is characterized here. Study shows that the singly charged fragment ions are generally dominated in the doubly charged peptide spectrum. However, as the length of the product ion increases, the frequency of occurrence of charge 2 fragment ions increases. The y- ions have more tendencies to generate charge 2 fragment ions than b- ions, both in CID and HCD spectrum. The frequency of occurrence of charge 2 fragment ion peaks is prominent upon the dissociation of the triply charged peptides. For triply charged peptides, product ion of higher length occurred in multiple charge states in CID spectrum. The neutral loss peaks mostly exist in charge 2 states in the triply charged peptide spectrum. The b-ions peaks are observed in much less frequency than y-ions in HCD spectrum as the length of the fragment increases. Isotopic peaks are occurred in charge 2 state both in doubly and triply charged peptide's HCD spectrum.

• Journal of the Korea Institute of Information and Communication Engineering
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• v.23 no.1
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• pp.47-54
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• 2019

An improved method of spectrum detection algorithm for mass spectrum analysis system is proposed. In the conventional spectrum detection algorithm that utilizes the results of the linear approximation and quadratic curve fitting on the ion signal block of each mass index, it is possible to reduce the detection error in the mass spectrum detection by further improving the condition of eliminating the invalid ion signals. Also, the proposed method can reduce the estimation error of the peak value of the mass spectrum by using the result of quadratic curve fitting for the effective ion signal block in which the peak position error is corrected. To evaluate the effectiveness of the proposed method, computer simulations were carried out step by step using the measured ion signal. Also, by comparing the rate of false detection for several inputs, the proposed method showed better detection performance than the conventional method.

• Journal of the Korea Institute of Information and Communication Engineering
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• v.23 no.6
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• pp.666-674
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• 2019

In the mass spectrum of the mass spectrometer, the spectrum of the low peak adjacent to the spectrum having the high peak value is connected to each other and thus the separation is difficult. This inter-spectral overlap causes degradation of the mass spectral detection performance and resolution. In this paper, we propose a method to improve the mass spectrum detection performance and peak accuracy of residual gas analyzer. The type discrimination according to the characteristics of the ion signal block and the pre-correction for the peak position error can separate and detect the spectrum of the low peak connected to the adjacent spectra. To verify the performance of the proposed method, we compared the proposed method with the conventional method in simulations using actual ion signals obtained from the mass spectrometer under development.

• The Transactions of The Korean Institute of Electrical Engineers
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• v.67 no.9
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• pp.1232-1238
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• 2018

This paper proposes methods for improving mass spectral resolution for a gas chromatograph mass spectrometer. The slope signs of the 1st and 2nd fitting functions for the ion signal block of each mass index are obtained, and the unnecessary element signals in the ion signal block are removed. The spectrum can be obtained by obtaining the second-order fitting function of the reconstructed ion signal block using only the effective ion signals. In addition, the resolution of the mass spectrum can be improved by correcting the error caused by the shift of the spectral peak position. To verify the performance of the proposed methods, computer simulations were performed using the actual ion signals obtained from the GC-MS system under development. Simulation results show that the proposed method is valid.

• The Bulletin of The Korean Astronomical Society
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• v.44 no.2
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• pp.54.2-54.2
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• 2019

Mass and radius of a neutron star in low-mass X-ray binary (LMXB) can be estimated simultaneously when the observed light curve and spectrum show the photospheric radius expansion feature. This method has been applied to 4U 1746-37 and the mass and radius were found to be unusually small in comparison with typical neutron stars. We re-estimate the mass and radius of this target by considering that the observed light curve and spectrum can be affected by other X-ray sources because this LMXB belongs to a very crowded globular cluster NGC 6441. The new estimation increases the mass and radius but they do not reach the typical values yet.

• Bioinformatics and Biosystems
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• v.1 no.2
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• pp.109-114
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• 2006

In proteomics research, proteins are digested into peptides by an enzyme and in mass spectrometer, these peptides break into fragment ions to generate tandem mass spectra. The tandem mass spectral data obtained from the mass spectrometer consists of the molecular weights of the precursor ion and fragment ions. The precursor ion mass of tandem mass spectrum is the first value that is fetched to sort the candidate peptides in the database search. We look far the peptide sequences whose molecular weight matches with precursor ion mass of the mass spectrum. Then, we choose one peptide sequence that shows the best match with fragment ions information. The precursor ion mass of the tandem mass spectrum is compared with that of the digested peptides of protein database within the mass tolerance that is assigned by users according to the mass spectrometer accuracy. In this study, we used reversed sequence database method to analyze the molecular weight distribution of precursor ions of the tandem mass spectra obtained by the FT LTQ mass spectrometer for human plasma sample. By reinterpreting the precursor ion mass distribution, we could compute the experimental accuracy and we suggested a method to improve the protein identification performance.

• Mass Spectrometry Letters
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• v.14 no.4
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• pp.173-177
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• 2023

Kendrick plots offer an alternative visualization of mass spectral data which reveals ion series and patterning by turning a mass spectrum into a map, plotting the fractional mass (wrongly called mass defect) as a function of mass-to-charge ratios and ion abundances. Although routinely used for polymer mass spectrometry, two unreported applications of these Kendrick plots are proposed using the program "kendo2": the graphical recalibration of a mass spectrum via the simulation of a theoretical fractional mass and a multi-segment fit; and the rapid evaluation of scan-to-scan variation of accurate mass measurements used as tolerances for the blank subtraction of UPLC-MS data files. Both applications are compatible with any type of high-resolution MS data including LC/GC-MS(/MS).

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.7 no.3
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• pp.465-472
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• 1997

An extension of new test methods for surfaces with an apparatus based on photon-induced desorption and ionisation in the electric field, is constructed and tested, It also investigates how to show the efficiency of the arrangement adsorbates $H_2$ and He on W(110). The field emitter temperature was 80 K. The wavelength of light used was 193 nm with field strengths between 10 and 50 V/nm. Many ion fragments($CO^+, He^+, H_2^^+, H_2O^+, W^{3+}\; and\; W^{2+}$) were produced by an electronic stimulation of the adsorbate with the help of a photon energy of 6.4 eV at He and $H_2$/W(110). A transient recorder enables the registration of the entire mass spectrum.

• Macromolecular Research
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• v.16 no.2
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• pp.108-112
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• 2008

Matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS) analysis of nonpolar polymeric materials is affected by the sample preparation as well as the matrix and cationizing agent. This study examined the influence of silver salt types on the MALDI analysis of polybutadiene (PB). Silver trifluoroacetate (AgTFA), silver benzoate (AgBz), silver nitrate ($AgNO_3$), and silver p-toluenesulfonate (AgTS) were used as the silver salts to compare the MALDI mass spectra of PB. The mixture solution of PB and 2,5-dihydroxybenzoic acid (DHB), as a matrix dissolved in THF, was spotted on the sample plate and dried. A droplet of the aqueous silver salt solution was placed onto the mixture. The mass spectrum with AgBz showed the clear $[M+Ag]^+$ ion distribution of PB while the mass spectrum with AgTFA did not show $[M+Ag]^+$ ions but only silver cluster ions. The mass spectra with $AgNO_3$ and AgTS did not show a clear $[M+Ag]^+$ ion distribution. The difference in the formation of $[M+Ag]^+$ ions of PB depending on the silver salts was attributed to the silver cation transfer reaction between the silver salt and the matrix (DHB). The mass spectrum showed a clear $[M+Ag]^+$ ion distribution of PB when the conjugate acid of the silver salt was less acidic than the matrix.

• The Transactions of The Korean Institute of Electrical Engineers
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• v.68 no.1
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• pp.102-107
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• 2019

This paper proposes a method to improve the mass spectral detection performance of the residual gas analyzer. By improving the mode estimation method for setting the threshold value and improving the additive noise elimination method, it is possible to detect mass spectrums having low peak values of the threshold level difficult to distinguish from noise. Ion signal blocks for each mass index with noise removed by the improved method are effective for eliminating invalid ion signals based on the linear and quadratic fittings. The mass spectrum can be obtained from the quadratic fitted curves for the reconstructed ion signal block using only the valid ion signals. In addition, the resolution of the mass spectrum can be improved by correcting the error caused by the shift of the spectral peak position. To verify the performance of the proposed method, computer simulations were performed using real ion signals obtained from the residual gas analysis system under development. The simulation results show that the proposed method is valid.