Relationship between bone mineral densities of second metacarpal bone and lumber spine

QCTおよびDIP法による測定値の相関性について検討し,DIP法による腰椎骨塩量の推定および,スクリーニングへの適用について考察した｡QCT値とΣGS/DやMClとの相関関係の検討では.対象のQCT値が低値か高値かによって相関関係がかなり異なることが明らかになった｡すなわち,QCT値が低い領域は,QCT値と,ΣGS/DやMCIに明らかな正の相関関係が認められたが,一方, QCT値が高い領域では,相関関係は認められなかった｡また,ΣGS/D=2.8mmAI以上,またはMCI=0.48以上の症例においては腰椎圧迫骨折の危険は小さく,ΣGS/D=1.8mmAI以下,またはMCI=0.24以下の症例においては腰椎圧迫骨折の危険が大きい可能性が示唆された。To compare bone mineral density between second metacarpal bone and lumber spine,　two measuring methods, digital image processing　method (DIP) for second metacarpal bone and quantitative computed tomography (QCT) for lumber spine were employed in this study. The bone mineral density was evaluated in 89 females and the results were compared between the two methods. A correlation between the bone mineral densities by QCT and ΣGS/D was found in subjects showing low mineral density by QCT, but not in those with high mineral density. These results reveal that DIP is useful to observe bone mineral density and if ΣGS/D and MCI are enough high, almost he hasn't risk of fracture of lumber spine

Correlations between bone mineral density measured by QCT and risk factors of Osteoporosis

27～85才の女性143例における骨塩量を,定量的QCT法 (quantitative computed tomography)を用いて測定し,年令,身長,体重及び原疾患(慢性関節リウマチ),使用薬剤(ステロイド･骨強化剤)の因子の骨塩量に及ぼす影響について検討した｡その結果,1)加令とともに骨塩量は低下するが,特に40才代後半から60才代にかけての低下が顕著であり,また, 他因子の影響を受けやすい｡2)体型的因子としては.痩せ型で低身長の人に低値の傾向がある｡3)ステロイド使用の有無における検討において,特に50才代で使用群が著明に低値であることが明らかとなった｡また,薬剤の因子の考察に関しては,さらに経時的検討か必要であると思われた｡Bone mineral density (BMD) was measured in 143 females aged 27 to 85 years old to investigate the correlations between BMD and several factors such as age, height, presence of rheumatoid arthritis and corticosteroid or bone intensifying drug therapy. 1) BMD values decreased with aglng and the most remarkable decrease was observed at the age of latter half of 40's to 60's. 2) Women with slim and low stature tended to have low BMD values. 3) BMD values of women with steroid therapy were significantry lower than those without corticosteroid at the age of 50's (p<0.01). However, further study is necessary to confirm the effect of drugs on BMD

The Far-Infrared Surveyor (FIS) for AKARI

The Far-Infrared Surveyor (FIS) is one of two focal plane instruments on the AKARI satellite. FIS has four photometric bands at 65, 90, 140, and 160 um, and uses two kinds of array detectors. The FIS arrays and optics are designed to sweep the sky with high spatial resolution and redundancy. The actual scan width is more than eight arcmin, and the pixel pitch is matches the diffraction limit of the telescope. Derived point spread functions (PSFs) from observations of asteroids are similar to the optical model. Significant excesses, however, are clearly seen around tails of the PSFs, whose contributions are about 30% of the total power. All FIS functions are operating well in orbit, and its performance meets the laboratory characterizations, except for the two longer wavelength bands, which are not performing as well as characterized. Furthermore, the FIS has a spectroscopic capability using a Fourier transform spectrometer (FTS). Because the FTS takes advantage of the optics and detectors of the photometer, it can simultaneously make a spectral map. This paper summarizes the in-flight technical and operational performance of the FIS.Comment: 23 pages, 10 figures, and 2 tables. Accepted for publication in the AKARI special issue of the Publications of the Astronomical Society of Japa

TOO SHORT CN BOND LENGTHS EXPERIMENTALLY FOUND IN COBALT CYANIDE: AN AB INITIO MOLECULAR ORBITAL STUDY

{ T. Hirano, R. Fukui, and U. Nagashima, \textit{59th Ohio State Univ. Internat. Sympo. Mol. Spectrosc.{P. M. Sheridan, M. A. Flory, and L. M. Ziurys, \textit{J. Chem. PhysAuthor Institution: Grid Technology Research Center, Institute of Advanced Industrial; Science and Technology, 6-9-3 Ueno, Taito-ku, Tokyo 110-0015, JapanIn the previous Ohio meeting, we pointed out that the CN bond lengths experimentally found for FeNC, CoCN, and NiCN are too-short.}, RF05 (2004).} The CN bond lengths in these radicals found by spectroscopy are shorter in this order than those predicted by high-level \textit{ab initio} molecular orbital calculations. The tendency is in parallel with the expected ionicity for the metal-N or metal-C bond, and hence is in parallel with the floppiness in bending motion. Recently submillimeter spectra of \tilde{X}\,^{3}\Phi_{i} has been published by Sheridan, Flory, and Ziurys, and the CN bond length $r_{0}$ derived for the \tilde{X}\,^{3}\Phi_{\Omega = 4} is reported to be 1.1313(10) {\AA}.}., \textbf{121}, 8360-8368 (2004).} Our $r_{e}$ value for the CN bond predicted at the level of the MR-SDCI+Q+Relativistic-correction/Roos ANO(Co, C, N) is 1.171 {\AA}, which is in the normal range observed and predicted for many CN-containing molecules. The difference in $r_{0}$ and $r_{e}$ shows how floppy CoCN is for the bending vibration mode

SPECTROSCOPIC CONSTANTS OF Co-CONTAINING RADICALS PREDICTED BY HIGHLY ACCURATE AB INITIO QUANTUM CHEMICAL CALCULATIONS

{See for example: S.P. Beaton, K.M. Evenson, T. Nelis, and J.M. Brown, \textit{J. Chem. Phys{ P. M. Sheridan, M. A. Flory, and L. M. Ziurys, \textit{J. Chem. PhysAuthor Institution: Grid Technology Research Center, Institute of Advanced Industrial; Science and Technology, 6-9-3 Ueno, Taito-ku, Tokyo 110-0015, JapanWe have been investigating the method to predict spectroscopic constants of metal-containing radicals, such as MgNC, MgCN, FeNC, FeCN, FeC, FeN, and CoCO, \textit{etc}., accurately enough for molecular spectroscopy by highly-correlated \textit{ab initio} quantum chemical calculations. In this paper, we focus on the Co containing radicals, CoH and CoCN. The simplest Co containing molecule, CoH, has already been studied extensively.}., \textbf{89}, 4446-4448 (1988); R. S. Ram, P. F. Bernath, and S. P. Davis, \textit{J. Mol. Spectrosc.}, \textbf{173}, 158-176 (1995); D.P. Chong, S.R. Langhoff, C.W. Bauschlicher, Jr., S.P. Walch, and H. Partridge, \textit{J. Chem. Phys}., \textbf{85}, 2850-2860 (1986); M. Freindorf, C. M. Marian, and B. A. Hess, \textit{J. Chem. Phys}., \textbf{99}, 1215-1223 (1993).} However, not only experimentally but also theoretically obtained spectroscopic constants of CoH vary widely, and hence the spectroscopic constants of CoH have not conclusively been determined yet. After examining many methods carefully, we found that the size-consistent method and the separation of nearly-degenerate excited states are necessary to describe the electronic states of CoH. In addition, we found that the present available basis sets are not sufficient to describe such specific electronic states of CoH accurately. For CoCN, again a too short CN bond length, $r_{0}$(CN) = 1.1313(10) {\AA}, has been determined for the \tilde{X}\,^{3}\Phi_{\Omega = 4}.}., \textbf{121}, 8360-8368 (2004).} Our predicted $r_{e}$(CN) for the \tilde{X}\,^{3}\Phi_{i} at the MR-SDCI+Q+Relativistic-correction level is 1.171 {\AA}, which falls in the normal range of distance established for many CN-containing molecules

A THEORETICAL STUDY OF NiCN IN THE 2Δ^2\Delta ELECTRONIC GROUND STATE

Author Institution: Research Institute for Computational Sciences, National; Institute of Advanced Industrial Science and Technology,; 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan; Theoretische Chemie, Bergische Universitat,; D-42097 Wuppertal, GermanyThe three-dimensional potential energy surface of \tilde{X}\,^2\Delta_i NiCN has been calculated {\it ab initio} at the MR-SDCI+Q+$E_{\rm rel}$/[Roos ANO (Ni), aug-cc-pVQZ (C, N)] level of theory. The equilibrium geometry derived from this surface is linear with $r_{\mathrm e}$(Ni-C) $=$ 1.814 [1.8292(28), 1.8293(1)] \AA \ and $r_{\mathrm e}$(C-N) $=$ 1.167 [1.1591(29), 1.1590(2)] \AA, where the values in brackets are $r_0$ values for the ground $\Omega=5/2$ spin-substate determined experimentally by Kingston \textit{et al}.}., \textbf{215}, 106 (2002).} and Sheridan \textit{et al}.,}., \textbf{118}, 6370 (2003).} respectively. From the electronic structure given in terms of natural orbitals, and the Mulliken population} of +0.83 on Ni, we conclude that the Ni-C bond is basically ionic but less ionic than those of FeNC and CoCN. The electron from Ni goes into the Ni-mediated CN $\sigma$* orbital, giving the electron distribution Ni$^{+0.8}$(CN)$^{-0.8}$. The $3d$-$\pi$* backbonding is not observed. Molecular constants determined from the \textit{ab initio} potential energy surface by perturbation methods and in variational calculations will be reported: For example, $\omega_1$ = 2198 \wn, $\omega_2$ $=$ 254 \wn, and $\omega_3$ $=$ 511 \wn. A severe Fermi resonance between $2\nu_2$ and $\nu_3$ is expected. A spin-orbit interaction scheme including the \textit{ab initio} predicted spin-orbit coupling constant $A_\mathrm{SO}$ $=$ $-$613 \wn}. the unperturbed $A_\mathrm{SO}$-value of $-$594.2(5) \wn\ for X\,^{2}\Delta NiH; J. A. Gray, M. Li, T. Nelis, and R. W. Field, \textit{J. Chem. Phys}., \textbf{95}, 7164 (1991).} will be presented

COMPUTATIONAL MOLECULAR SPECTROSCOPY OF FeCO IN THE \tilde{X}\,^{3}\Sigma^{-} AND 1\,^{5}\Sigma^{-} ELECTRONIC STATES

A. Ricca and C. W. Bauschlicher, Theor. Chem. Acc.T. Noro, M. Sekiya, T. Koga, and H. Matsuyama, Theor Chem. Acc.M. Amano, S.S. Itono, T. Hirano et al.K. Tanaka, K. Sakaguchi, and T. Tanaka, J. Chem. Phys., 106P. W. Villalta and D. G. Leopold, J. Chem. Phys.M. Tomonari, R. Okuda, U. Nagashima, K. Tanaka, and T. Hirano, J. Chem. Phys.T. Hirano, Rei Okuda, U. Nagashima, and P. Jensen, J. Chem. Phys.T. Hirano, Rei Okuda, U. Nagashima, and P. Jensen, Chem. Phys.Author Institution: Research Institute for Computational Sciences, National; Institute of Advanced Industrial Science and Technology; 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan; Theoretische Chemie, Bergische Universitat; D-42097 Wuppertal, GermanyFeCO is a molecule of astrophysical interest. It also served as a bench mark molecule for testing basis sets and \textit{ab initio} calculation methods.} \textbf{106}, 314, (2001). }$^,$} \textbf{104}, 146, (2000).} We have previously reported molecular constants and relative energies of \tilde{X}\,^{3}\Sigma^{-} and 1\,^{5}\Sigma^{-} states of FeCO, based on the two-dimensional \textit{ab initio} potential energy surfaces (PESs) determined at the MR-SDCI+$Q$+$E_{\rm rel}$/[Roos ANO (Fe, C, O)] and MR-ACPF+$E_{\rm rel}$/[Roos ANO (Fe, C, O)] levels of theory.}, 57th OSU International Symposium on Molecular Spectroscopy, RF11, 2002.} We will report here molecular properties derived from the three-dimensional PESs calculated at the level of MR-SDCI+$Q$+$E_{\rm rel}$/[Roos ANO (Fe, C, O)]. Calculated bond lengths $r_e$(Fe--C), $r_e$(C--O), and dipole moment (with experimental $r_{s}$ bond lengths}, 2118 (1997).} in parentheses) are 1.722 (1.7270) {\AA}, 1.160 (1.1586) {\AA}, and 3.20 D for the \tilde{X}\,^{3}\Sigma^{-} state, and 1.844 {\AA}, 1.153 {\AA}, and 0.29 D for the 1\,^{5}\Sigma^{-} state, respectively. The relative energy of 1\,^{5}\Sigma^{-} has been calculated to be 1.27 kcal~mol$^{-1}$, to be compared with the experimental value of 3.24 kcal~mol$^{-1}$.} \textbf{98}, 7730, (1993).} The general trends in low-spin/high-spin issue reported for CoH,}, \textbf{126}, 144307 (2007).} CoCN,}, \textbf{127}, 014303 (2007).} and NiCN}, (2008), in press.} are also observed for the NiCN \tilde{X}\,^{3}\Sigma^{-} and 1\,^{5}\Sigma^{-} state pair

A THEORETICAL STUDY OF FeNC IN THE 6Δ^6\Delta ELECTRONIC GROUND STATE

Author Institution: Research Institute for Computational Sciences, National; Institute of Advanced Industrial Science and Technology,; 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan; Center for Biomolecules and Complex Molecular Systems,; Institute of Organic Chemistry and Biochemistry,; Academy of Sciences of the Czech Republic,; Flemingovo nam. 2, CZ-166 10 Praha 6, Czech Republic; Theoretische Chemie, Bergische Universitat,; D-42097 Wuppertal, GermanyWe report an {\it ab initio} calculation, at the MR-SDCI+Q+$E_{\rm rel}$/[Roos ANO (Fe), aug-cc-pVQZ (C, N)] level of theory, of the potential energy surface for $^6\Delta_i$ FeNC. From the {\it ab initio} results, we have computed values for the standard spectroscopic parameters of FeN$^{12}$C and FeN$^{13}$C. Analytical representations of the potential energy surfaces have been fitted through the {\it ab initio} points, and the resulting functions have been used for directly solving the rotation-vibration Schrodinger equation by means of the MORBID program and by means of an adiabatic-separation method. For $^6\Delta_i$ FeNC, our {\it ab initio} calculations show that the equilibrium structure is linear with $r_{\rm e}$(Fe-N) = 1.9354 \AA\ and $r_{\rm e}$(N-C) = 1.1823 \AA. We find that the bending potential is very shallow, and the MORBID calculations show that the zero-point averaged structure is bent with the expectation values \langle r\mbox{(Fe-N)}\rangle = 1.9672 \AA, \langle r\mbox{(N-C)}\rangle = 1.1866 \AA, and $\langle \bar\rho \rangle$ $=$ 180$^irc$ $-$ \langle \angle\mbox{(Fe-N-C)} \rangle $=$ 13$^irc$. The experimentally derived bond length $r_0$(N-C) = 1.03(8) \AA\ reported for $^6\Delta_i$ FeNC by J. Lie and P. J. Dagdigian [{\it J. Chem. Phys.} {\bf 114}, 2137-2143 (2001)] is much shorter than the corresponding {\it ab initio} $r_{\rm e}$-value and the averaged value from MORBID. Our calculations suggest that this discrepancy is caused by the inadequate treatment of the large-amplitude bending motion of $^6\Delta_i$ FeNC. It would appear that for floppy triatomic molecules such as FeNC, $r_0$-values have little physical meaning, at least when they are determined with the effects of the large-amplitude motion being ignored, i.e., under the assumption that the $r_0$ structure is linear