• Bulletin of the Korean Chemical Society
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• 제29권4호
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• pp.795-798
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• 2008

The formation of complex $XeHCl^+$ in the collision-induced reaction of $Xe^+$ with HCl has been studied by use of classical dynamics procedures using the London-Eyring-Polanyi-Sato empirical potential energy surfaces. A small fraction of trajectories on the $Xe^+$ + HCl and Xe + $HCl^+$ surfaces lead to the formation of complex $XeHCl^+$ with life-times of 1-2 ps which is long enough to survive many rotations before redissociating back to the reactant state. The formation of complex $XeHCl^+$ occurs mainly from collision angle of $\Theta$ = ${45^{\circ}}$.

• Mass Spectrometry Letters
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• 제12권4호
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• pp.131-136
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• 2021

Collision-induced dissociation of peptides involves a series of proton-transfer reactions in the activated peptide. To describe the kinetics of energy-variable dissociation, we considered the heat capacity of the peptide and the Marcus-theory-type proton-transfer rate. The peptide ion was activated to the high internal energy states by collision with a target gas in the collision cell. The mobile proton in the activated peptide then migrated from the most stable site to the amide oxygen and subsequently to the amide nitrogen (N-protonated) of the peptide bond to be broken. The N-protonated intermediate proceeded to the product-like complex that dissociated to products. Previous studies have suggested that the proton-transfer equilibria in the activated peptide affect the dissociation kinetics. To take the extent of collisional activation into account, we assumed a soft-sphere collision model, where the relative collision energy was fully available to the internal excitation of a collision complex. In addition, we employed a Marcus-theory-type rate equation to account for the proton-transfer equilibria. Herein, we present results from the integrated thermochemical approach using a tryptic peptide of ubiquitin.

• Mass Spectrometry Letters
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• 제13권4호
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• pp.177-183
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• 2022

The monomer and dimer structures of the amyloid fragment Aβ(1-16) sequence formed in H₂O were investigated using electrospray ionization mass spectrometry (MS) and tandem MS (MS/MS). Aβ16 monomers and dimers were indicated by signals representing multiple proton adduct forms, [monomer+zH]ⁿ⁺ (=M^z+, z = charge state) and [dimer+zH]^z+ (=D^z+), in the MS spectrum. Fragment ions of monomers and dimers were observed using collision-induced dissociation MS/MS. Peptide bond dissociation was mostly observed in the D1-D7 and V11-K16 regions of the MS/MS spectra for the monomer (or dimer), regardless of the monomer (or dimer) charge state. Both covalent and non-covalent bond dissociation processes were indicated by the MS/MS results for the dimers. During the non-covalent bond dissociation process, the D³⁺ dimer complex was separated into two components: the M¹⁺ and M²⁺ subunits. During the covalent bond dissociation of the D³⁺ dimer complex, the b and y fragment ions attached to the monomer, (M+b_10-15)^z+ and (M+y_9-15)^z+, were thought to originate from the dissociation of the M²⁺ monomer component of the (M¹⁺+M²⁺) complex. Two different D³⁺ complex geometries exist; two distinguished interaction geometries resulting from interactions between the M¹⁺ monomer and two different regions of M²⁺ (the N-terminus and C-terminus) are proposed. Intricate fragmentation patterns were observed in the MS/MS spectrum of the D⁵⁺ complex. The complicated nature of the MS/MS spectrum is attributable to the coexistence of two D⁵⁺ configurations, (M¹⁺+M⁴⁺) and (M²⁺M³⁺), in the Aβ16 solution.

• Mass Spectrometry Letters
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• 제14권4호
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• pp.153-159
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• 2023

The copper ion, Cu(II), binding sites for amyloid fragment Aβ1-16 (=Aβ16 ) were investigated to explain the biological activity difference in the Aβ16 aggregation process. The [M+Cu+(z-2)H]^z+ (z = 2, 3 and 4, M = Aβ16 monomer) and [D+Cu+(z-2)H]^z+ (z = 3 and 5, D = Aβ16 dimer) structures were investigated using electrospray ionization (ESI) mass spectrometry (MS) and tandem mass spectrometry (MS/MS). Fragment ions of the [M+Cu+(z-2)H]^z+ and [D+Cu+(z-2)H]^z+ complexes were observed using collision-induced dissociation MS/MS. Three different fragmentation patterns (fragment "a", "b", and "y" ion series) were observed in the MS/MS spectrum of the (Aβ16 monomer or dimer-Cu) complex, with the "b" and "y" ion series regularly observed. The "a" ion series was not observed in the MS/MS spectrum of the [M+Cu+2H]⁴⁺ complex. In the non-covalent bond dissociation process, the [D+Cu+3H]⁵⁺ complex separated into three components ([M+Cu+H]³⁺, M³⁺, and M²⁺), and the [M+Cu]²⁺ subunit was not observed. The {M + fragment ion of [M+Cu+H]³⁺} fragmentation pattern was observed during the covalent bond dissociation of the [D+Cu +3H]⁵⁺ complex. The {M + [M+Cu+H]³⁺} complex geometry was assumed to be stable in the [D+Cu+3H]⁵⁺ complex. The {M + fragment ion of [M+Cu]²⁺} fragmentation pattern was also observed in the MS/MS spectrum of the [D+Cu+H]³⁺ complex. The {M + [y₉+Cu]¹⁺} fragment ion was the characteristic fragment ion. The [D+Cu+H]³⁺ and [D+Cu+3H]⁵⁺ complexes were likely to form a monomer-monomer-Cu (M-M-Cu) structure instead of a monomer-Cu-monomer (M-Cu-M) structure.

• Mass Spectrometry Letters
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• 제12권4호
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• pp.179-185
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• 2021

Collision-induced dissociation (CID) combined with electrospray ionization mass spectrometry (ESI-MS) was used to obtain structural information on rat islet amyloid polypeptide (rIAPP) monomers (M) and dimers (D) observed in the multiply charged state in the MS spectrum. MS/MS analysis indicated that the rIAPP monomers adopt distinct structures depending on the molecular ion charge state. Peptide bond dissociation between L₂₇ and P₂₈ was observed in the MS/MS spectra of rIAPP monomers, regardless of the monomer molecular ion charge state. MS/MS analysis of the dimers indicated that D⁵⁺ comprised M²⁺ and M³⁺ subunits, and that the peptide bond dissociation process between the L₂₇ and P₂₈ residues of the monomer subunit was also maintained. The observation of (M+ b₂₇)⁴⁺ and (M+ y₁₀)³⁺ fragment ions were deduced to originate from the two different D⁵⁺ complex geometries, the N-terminal and C-terminal interaction geometries, respectively. The fragmentation pattern of the [M_rIAPP + M_hIAPP]⁵⁺ MS/MS spectrum showed that the interaction occurred between the two N-terminal regions of M_rIAPP and M_hIAPP in the heterogeneous dimer (hetero-dimer) D⁵⁺ structure.

• 한국환경과학회:학술대회논문집
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• 한국환경과학회 2003년도 International Symposium on Clean Environment
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• pp.113-118
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• 2003

An investigation has been carried out on collision-induced dissociation (CID) in the development of an analytical protocol for the determination of polycyclic aromatic hydrocarbons (PARs) by ion trap tandem mass spectrometry. Two different considerations were used to choose the optimal CID conditions for complex matrix environmental samples, namely, to determine the highest signal-to-noise (SIN) ratio and the other to eliminate the background interferences originated from complex matrix samples. The PAR content of agricultural soil was measured to estimate overall distribution of PAR in throughout the country, we collected and analyzed 226 soil samples from paddy and upland soil. The average content of total PAR in all samples was 236 ${\mu}g$ $kg^{-1}$, and the range was from 23.3 to 2, 834 ${\mu}g$ $kg^{-1}$. The overall distribution of PAR was found to be closely related to the pollution sources, the size of city and the type of industry.

• Tribology and Lubricants
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• 제27권1호
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• pp.34-39
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• 2011

In this study, finite element analysis of particle-surface collision using 2-dimensional elements was performed to observe the effects of abrasive size and impact angle. The result of the simulation on the change in abrasive size revealed that larger abrasive particle induced larger contact stress due to force transfer through slurry fluid as the particle moved and pushed the fluid. This observation brought an important finding that the slurry fluid could make the workpiece surface soften and then change the mechanical properties of the surface layer such as elastic modulus and yield strength. As for the impact angle, it was found that the contact stress increased with the angle of impact and jumped up at a specific angle. Such result would be attributed to the complex effects of the impact velocity and angle.

• Membrane and Water Treatment
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• 제9권6호
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• pp.447-454
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• 2018

Although flotation techniques are often used for the removal of algal particles, the practicality of algae-harvesting technologies is limited owing to the complex and expensive facilities and equipment required for chemical coagulation. Here, we examined the feasibility of an approach to separating algal particles from water bodies without the need for chemical coagulants, depending on the condition of the algae, and to determine the optimal conditions. Using Anabaena sp., a cyanobacterium causes algal blooms in lakes, we stimulated auto-flocculation in algal particles without coagulants and conducted solid-liquid separation experiments of algal particles under various conditions. The six cultivation columns included in our analysis comprised four factors: Water temperature, light intensity, nutrients, and carbon source; auto-flocculation was induced under all treatments, with the exception of the treatment involving no limits to all factors, and algal particles were well-settled under all conditions for which auto-flocculation occurred. Meanwhile, flotation removal of auto-flocculated algal particles was attained only when nutrients were blocked after algae were grown in an optimal medium. However, no significant differences were detected between the functional groups of the extracellular polymeric substances (EPSs) of floated and settled algal particles in the FT-IR peak, which can cause attachment by collision with micro-bubbles.

• BMB Reports
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• 제42권7호
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• pp.401-410
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• 2009

We have developed a targeted lipidomics approach that makes it possible to directly analyze chiral eicosanoid lipids generated in cellular systems. The eicosanoids, including prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and alcohols (HETEs), have been implicated as potent lipid mediators of various biological processes. Enzymatic formations of eicosanoids are regioselective and enantioselective, whereas reactive oxygen species (ROS)-mediated formation proceeds with no stereo-selectivity. To distinguish between enzymatic and non-enzymatic pathways of eicosanoid formation, it is necessary to resolve enantiomeric forms as well as regioisomers. High sensitivity is also required to analyze the eicosanoid lipids that are usually present as trace amounts (pM level) in biological fluids. A discovery of liquid chromatography-electron capture atmospheric pressure chemical ionization/mass spectrometry (LC-ECAPCI/MS) allows us to couple normal phase chiral chromatography without loss of sensitivity. Analytical specificity was obtained by the use of collision-induced dissociation (CID) and tandem MS (MS/MS). With combination of stable isotope dilution methodology, complex mixtures of regioisomeric and enantiomeric eicosanoids have been resolved and quantified in biological samples with high sensitivity and specificity. Targeted chiral lipidomics profiles of bioactive eicosanoid lipids obtained from various cell systems and their biological implications have been discussed.

• Radiation Oncology Journal
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• 제1권1호
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• pp.11-19
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• 1983

Interaction between high energyelectrons and matters had many complex reactions and the high energy electrons lost their energies with collision and scattering, therefore, electrons distribution in matters was shown as various situation by scattering, exciting and ionizing with moleculars. We experimentally studies with 13 MeV Linear Accelerator and thermoluminescence dosimeter using aluminium and Teflon, etc., and measured energy loss of electrons, electron range, electron scattering and dose distribution in matter. We compared the results with theoretical formular, between 4-qw MeV, the energy loss of electrons was decreased by 2 MeV per $1g/cm^2$ but under 1MeV it was rapidly decreased. Electron range in matter reached to $0.5/cm^2$ per 1MeV of incident energy at 6-12MeV. The dose distribution in matter was increased slightly to some depth by total distribution i.e., the combined intensity of primary and secondary radiant and it was rapidly decreased near the maximum range of electrons. Energy loss of electrons and electron range measured by experiment were coincided with theoretical equations of L. Landau and Feather under 5 and 3% errors respectively. The dose distribution of electrons in matter was similar to L.V. Spencer formular, however, we had found that it was quite different in accordance with the field size and that new formular of dose distribution was induced as empirical function contained experimental factors according to field size.