• Title/Summary/Keyword: quadrupole

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Theory of the Chemical Bond. Bond Ionicities and Bond Energies of Diatomic Molecules

  • Kang, Young-Kee
    • Bulletin of the Korean Chemical Society
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    • v.6 no.2
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    • pp.107-111
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    • 1985
  • A revised simple method is proposed to calculated the ionicities and bond energies of diatomic molecules including hydrogen halides, interhalogen compounds, alkali hydrides, and alkali halides. The relative nuclear quadrupole coupling constants are evaluated to check the further validity of this method. It is shown that calculated values are consistent with available experimental values.

The Magnetic Properties of Amorphous F$e_32Ni_36Cr_14P_12B_6$ (비정질 F$e_32Ni_36Cr_14P_12B_6$의 자기적 성질)

  • Kim, Jung-Gi
    • Korean Journal of Materials Research
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    • v.2 no.4
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    • pp.293-297
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    • 1992
  • The magnetic properties of the amorphous Fe/sub 32/Ni/sub 36/Cr/sub 14/P/sub 12/B/sub 6/ has been studied by Mossbauer spectroscopy in the temperature range of 88-400K. The analysis of the spectrum of B8K, the magnetic hyperfine field and quadrupole splitting are found to be 140.5kOe and almost zero, which means that the magnetic hyperfine field is randomly oriented with respect to the principal axes of the electric field gradient, respectively. The values of quadrupole splitting in paramagnetic phase with Tc=280K are independent on the changes of temperature. Debye temperature is found to be about 288k from the analysis of recoilless fraction.

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LC-MS-based metabolomic analysis of serum and livers from red ginseng-fed rats

  • Kim, Hyun-Jin;Cho, Chang-Won;Hwang, Jin-Taek;Son, Nari;Choi, Ji Hea;Shim, Gun-Sub;Han, Chan-Kyu
    • Journal of Ginseng Research
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    • v.37 no.3
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    • pp.371-378
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    • 2013
  • Serum and liver metabolites in rats fed red ginseng (RG) were analyzed by ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry. The mass data were analyzed by partial least squares-discriminant analysis (PLS-DA) to discriminate between control and RG groups and identify metabolites contributing to this discrimination. The RG group was clearly separated from the control group on PLS-DA scores plot for serum samples, but not liver samples. The major metabolites contributing to the discrimination included lipid metabolites (lysophosphatidylcholine, acyl-carnitine, and sphingosine), isoleucine, nicotinamide, and corticosterone in the serum; the blood levels of all but isoleucine were reduced by RG administration. Not all metabolites were positively correlated with the health benefits of RG. However, the blood levels of lysophosphatidylcholine, which stimulate various diseases, and long-chain acylcarnitines and corticosterone, which activate the stress response, were reduced by RG, suggesting long-term RG might relieve stress and prevent physiological and biological problems.

Mass Fragmentation Patterns as Fingerprints for Positive Identification of Polyphenolic Compounds in a Crude Extract

  • Manshoor, Nurhuda;Weber, Jean-Frederic F.
    • Mass Spectrometry Letters
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    • v.6 no.4
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    • pp.105-111
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    • 2015
  • Sixteen compounds of Neobalanocarpus heimii were successfully identified directly from their plant extract using a triple quadrupole LC-MS/MS system. In order to fulfil the objectives of this work, a series of stilbene oligomers of various degrees of condensation were isolated and their structure are characterized. Out of these, four are resveratrol dimers, three trimers, and nine tetramers. The isolation process was done on a fully automated semi-preparative HPLC system. Their structures were elucidated on the basis of 1D- and 2D-NMR as well as MS data. The mass fragmentation patterns of the compounds were recorded and a retrievable in-house library was built to keep the data. In order to demonstrate the potential of this approach, the polyphenolic crude extract was analysed with the LC-MS/MS system and the MS/MS spectra extracted for each chromatographic peak of interest. The fragmentation patterns were compared with those of anticipated pure compounds that were previously recorded. All compounds were successfully identified. It is therefore believed that the LC-MS/MS potential for dereplication of structurally similar compounds in a crude mixture was thus firmly established.

Electronic Photodepletion Spectroscopy of Dibenzo-18-crown-6 with a Potassium Ion

  • Kim, Hwan-Jin;Shin, Won-Jik;Choi, Chang-Min;Lee, Jun-Ho;Kim, Nam-Joon
    • Bulletin of the Korean Chemical Society
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    • v.29 no.10
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    • pp.1973-1976
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    • 2008
  • Electronic photodepletion spectrum of dibenzo-18-crown-6 with a potassium ion ($K^+$-DB18C6) was obtained in the gas phase using electrospray ionization and quadrupole ion-trap reflectron time-of-flight mass spectrometry. The spectrum exhibited rather a broad absorption band at 36350 $cm^{-1}$, which was tentatively assigned as the origin of the S1 band. The photodepletion spectrum of $Cs^+$-DB18C6 was also obtained to elaborate the effects of metal cations on electronic and geometric structures of metal cation-DB18C6 complexes. We found that the S1 band of $Cs^+$-DB18C6 was red-shifted by 180 $cm^{-1}$ from that of $K^+$-DB18C6. With the results of quantum theoretical calculations using the density functional theory, we suggested that the red-shift arose mainly from weaker binding of $Cs^+$ to DB18C6 than that of K+, which resulted from a larger size of $Cs^+$ than that of the cavity in DB18C6.

Continuous On-line Estimation of Cell Growth and Substrate Consumption Using a Computer-coupled Mass Spectrometer (Computer-coupled Mass Sepctrometer를 이용한 세포증식과 기질소모의 연속적 On-line추정)

  • 남수완;김정희
    • KSBB Journal
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    • v.4 no.2
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    • pp.118-122
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    • 1989
  • From the on-line mass spectrometric analyese of the exhaust gaseous composition of fermentor and the material balance equations for oxygen and carbon dioxide, oxygen uptake rate (OUR) and carbon dioxide evolution rate (CER) were calculate using a personal computer (IBM PC-AT) interfaced to a quadrupole mass spectromter. The calculate OUR and CER were used for the indirect estimation of cell and substrate concentrations during the batch culture of Candida utilis. For the estimation of sustrate concentration, the yield model of Pirt was applied. It was found that the cell and substrate (glucose) concentration could be ssatisfactorily estimataed and the results showed the more accurate estimations of both fermentation state variables when OUR data were used than CER data.

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Errors in Isotope Dilution Caused by Matrix-induced Mass Bias Effect in Quadrupole Inductively Coupled Plasma-Mass Spectrometry

  • Pak, Yong-Nam
    • Bulletin of the Korean Chemical Society
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    • v.35 no.12
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    • pp.3482-3488
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    • 2014
  • Matrix-induced mass bias and its effect on the accuracy of isotope ratio measurements have been examined for a quadrupole-based inductively coupled plasma-mass spectrometer (Q ICP-MS). Matrix-induced mass bias effect was directly proportional to % mass difference, and its magnitude varied for element and nebulizer flow rate. For a given element and conditions in a day, the effect was consistent. The isotope ratio of Cd106/Cd114 under $200{\mu}g\;g^{-1}$ U matrix deviated from the natural value significantly by 3.5%. When Cd 111 and Cd114 were used for the quantification of Cd with isotope dilution (ID) method, the average of differences between the calculated and measured concentrations was -0.034% for samples without matrix ($0.076{\mu}g\;g^{-1}$ to $0.21{\mu}g\;g^{-1}$ for the period of 6 months). However, the error was as large as 1.5% for samples with $200{\mu}g\;g^{-1}$ U. The error in ID caused by matrix could be larger when larger mass difference isotopes are used.