Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn-Sham Orbitals and the Amount of Nonlocal Hartree-Fock Exchange in Time-Dependent Density Functional Theory.

PubMed

Plötner, Jürgen; Tozer, David J; Dreuw, Andreas

2010-08-10

Time-dependent density functional theory (TDDFT) with standard GGA or hybrid exchange-correlation functionals is not capable of describing the potential energy surface of the S1 state of Pigment Yellow 101 correctly; an additional local minimum is observed at a twisted geometry with substantial charge transfer (CT) character. To investigate the influence of nonlocal exact orbital (Hartree-Fock) exchange on the shape of the potential energy surface of the S1 state in detail, it has been computed along the twisting coordinate employing the standard BP86, B3LYP, and BHLYP xc-functionals as well as the long-range separated (LRS) exchange-correlation (xc)-functionals LC-BOP, ωB97X, ωPBE, and CAM-B3LYP and compared to RI-CC2 benchmark results. Additionally, a recently suggested Λ-parameter has been employed that measures the amount of CT in an excited state by calculating the spatial overlap of the occupied and virtual molecular orbitals involved in the transition. Here, the error in the calculated S1 potential energy curves at BP86, B3LYP, and BHLYP can be clearly related to the Λ-parameter, i.e., to the extent of charge transfer. Additionally, it is demonstrated that the CT problem is largely alleviated when the BHLYP xc-functional is employed, although it still exhibits a weak tendency to underestimate the energy of CT states. The situation improves drastically when LRS-functionals are employed within TDDFT excited state calculations. All tested LRS-functionals give qualitatively the correct potential energy curves of the energetically lowest excited states of P. Y. 101 along the twisting coordinate. While LC-BOP and ωB97X overcorrect the CT problem and now tend to give too large excitation energies compared to other non-CT states, ωPBE and CAM-B3LYP are in excellent agreement with the RI-CC2 results, with respect to both the correct shape of the potential energy curve as well as the absolute values of the calculated excitation energies.

Pseudocapacitive Characteristics of Low-Carbon Silicon Oxycarbide for Lithium-Ion Capacitors.

PubMed

Halim, Martin; Liu, Guicheng; Ardhi, Ryanda Enggar Anugrah; Hudaya, Chairul; Wijaya, Ongky; Lee, Sang-Hyup; Kim, A-Young; Lee, Joong Kee

2017-06-21

Lithium-ion capacitors (LICs) and lithium-ion batteries (LIBs) are important energy storage devices. As a material with good mechanical, thermal, and chemical properties, low-carbon silicon oxycarbide (LC-SiOC), a kind of silicone oil-derived SiOC, is of interest as an anode material, and we have examined the electrochemical behavior of LC-SiOC in LIB and LIC devices. We found that the lithium storage mechanism in LC-SiOC, prepared by pyrolysis of phenyl-rich silicon oil, depends on an oxygen-driven rather than a carbon-driven mechanism within our experimental scope. An investigation of the electrochemical performance of LC-SiOC in half- and full-cell LIBs revealed that LC-SiOC might not be suitable for full-cell LIBs because it has a lower capacity (238 mAh g -1 ) than that of graphite (290 mAh g -1 ) in a cutoff voltage range of 0-1 V versus Li/Li + , as well as a substantial irreversible capacity. Surprisingly, LC-SiOC acts as a pseudocapacitive material when it is tested in a half-cell configuration within a narrow cutoff voltage range of 0-1 V versus Li/Li + . Further investigation of a "hybrid" supercapacitor, also known as an LIC, in which LC-SiOC is coupled with an activated carbon electrode, demonstrated that a power density of 156 000 W kg -1 could be achieved while maintaining an energy density of 25 Wh kg -1 . In addition, the resulting capacitor had an excellent cycle life, holding ∼90% of its energy density even after 75 000 cycles. Thus, LC-SiOC is a promising active material for LICs in applications such as heavy-duty electric vehicles.

Bioavailability of Oral Hydrocortisone Corrected for Binding Proteins and Measured by LC-MS/MS Using Serum Cortisol and Salivary Cortisone.

PubMed

Johnson, T N; Whitaker, M J; Keevil, B; Ross, R J

2018-01-01

The assessment absolute bioavailability of oral hydrocortisone is complicated by its saturable binding to cortisol binding globulin (CBG). Previous assessment of bioavailability used a cortisol radioimmunoassay which has cross reactivity with other steroids. Salivary cortisone is a measure of free cortisol and LC-MS/MS is the gold standard method for measuring steroids. We here report the absolute bioavailability of hydrocortisone calculated using serum cortisol and salivary cortisone measured by LC-MS/MS. 14 healthy male dexamethasone suppressed volunteers were administered 20 mg hydrocortisone either intravenously or orally by tablet. Samples of serum and saliva were taken and measured for cortisol and cortisone by LC-MS/MS. Serum cortisol was corrected for saturable binding using published data and pharmacokinetic parameters derived using the program WinNonlin. The mean (95% CI) bioavailability of oral hydrocortisone calculated from serum cortisol, unbound serum cortisol and salivary cortisone was 1.00 (0.89-1.14); 0.88 (0.75-1.05); and 0.93 (0.83-1.05), respectively. The data confirm that, after oral administration, hydrocortisone is completely absorbed. The data derived from serum cortisol corrected for protein binding, and that from salivary cortisone, are similar supporting the concept that salivary cortisone reflects serum free cortisol levels and that salivary cortisone can be used as a non-invasive method for measuring the pharmacokinetics of hydrocortisone.

Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods.

PubMed

Liu, Yuan; Zhao, Jijun; Li, Fengyu; Chen, Zhongfang

2013-01-15

Accurate description of hydrogen-bonding energies between water molecules and van der Waals interactions between guest molecules and host water cages is crucial for study of methane hydrates (MHs). Using high-level ab initio MP2 and CCSD(T) results as the reference, we carefully assessed the performance of a variety of exchange-correlation functionals and various basis sets in describing the noncovalent interactions in MH. The functionals under investigation include the conventional GGA, meta-GGA, and hybrid functionals (PBE, PW91, TPSS, TPSSh, B3LYP, and X3LYP), long-range corrected functionals (ωB97X, ωB97, LC-ωPBE, CAM-B3LYP, and LC-TPSS), the newly developed Minnesota class functionals (M06-L, M06-HF, M06, and M06-2X), and the dispersion-corrected density functional theory (DFT) (DFT-D) methods (B97-D, ωB97X-D, PBE-TS, PBE-Grimme, and PW91-OBS). We found that the conventional functionals are not suitable for MH, notably, the widely used B3LYP functional even predicts repulsive interaction between CH(4) and (H(2)O)(6) cluster. M06-2X is the best among the M06-Class functionals. The ωB97X-D outperforms the other DFT-D methods and is recommended for accurate first-principles calculations of MH. B97-D is also acceptable as a compromise of computational cost and precision. Considering both accuracy and efficiency, B97-D, ωB97X-D, and M06-2X functional with 6-311++G(2d,2p) basis set without basis set superposition error (BSSE) correction are recommended. Though a fairly large basis set (e.g., aug-cc-pVTZ) and BSSE correction are necessary for a reliable MP2 calculation, DFT methods are less sensitive to the basis set and BSSE correction if the basis set is sufficient (e.g., 6-311++G(2d,2p)). These assessments provide useful guidance for choosing appropriate methodology of first-principles simulation of MH and related systems. © 2012 Wiley Periodicals, Inc. Copyright © 2012 Wiley Periodicals, Inc.

GC AND LC CHROMATOGRAPHIC AND EI, CE, +/- CI, AND ES MASS SPECTRAL CHARACTERISTICS OF SALTS AND AMIDES OF PERFLUOROOCTANESULFONIC ACID

EPA Science Inventory

In 1976, fluorine in human blood serum was thought to be present as perfluorooctanic acid; however, in the 1990s it was correctly identified by LC/MS as perfluorooctanesulfonate (PFOS). PFOS was both a commercial product and an end-stage metabolite of numerous substituted amides ...

Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and DFT study

NASA Astrophysics Data System (ADS)

Toda, Jordi; Fischer, Michael; Jorge, Miguel; Gomes, José R. B.

2013-11-01

Simultaneous adsorption of two water molecules on open metal sites of the HKUST-1 metal-organic framework (MOF), modeled with a Cu2(HCOO)4 cluster, was studied by means of density functional theory (DFT) and second-order Moller-Plesset (MP2) approaches together with correlation consistent basis sets. Experimental geometries and MP2 energetic data extrapolated to the complete basis set limit were used as benchmarks for testing the accuracy of several different exchange-correlation functionals in the correct description of the water-MOF interaction. M06-L and some LC-DFT methods arise as the most appropriate in terms of the quality of geometrical data, energetic data and computational resources needed.

Genetic testing improves identification of transthyretin amyloid (ATTR) subtype in cardiac amyloidosis.

PubMed

Brown, Emily E; Lee, Yi Zhen Joan; Halushka, Marc K; Steenbergen, Charles; Johnson, Nicole M; Almansa, Johana; Tedford, Ryan J; Cingolani, Oscar; Russell, Stuart D; Sharma, Kavita; Judge, Daniel P

2017-06-01

Amyloidosis is a group of conditions characterized by the accumulation of amyloid deposits in various tissues. Among these disorders, ATTR amyloidosis occurs either with or without a TTR pathogenic variant. Treatment for amyloidosis depends on the subtype, which is often identified through a tissue biopsy followed by liquid chromatography tandem mass spectrometry (LC-MS/MS). Genetic testing may be done to confirm these results for patients with ATTR amyloidosis; however, the necessity of genetic testing after LC-MS/MS has not been evaluated. A retrospective review identified 153 patients diagnosed with biopsy-proven ATTR amyloidosis, and 56 of these patients underwent both genetic testing and LC-MS/MS. LC-MS/MS and proteomics correctly reported the mutant peptide and heterozygosity in 47/56 (84%) cases. It failed to identify two individuals who were homozygous for the ATTRV122I mutation and failed to detect the following mutations in six other individuals: ATTRA19D, ATTRF44L, ATTRT60A, ATTRI68L and ATTRV122I. Therefore, LC-MS/MS is not sufficient to rule out a pathogenic mutation in cases of ATTR amyloid, and genetic testing should be performed in most cases of ATTR amyloidosis. Correct recognition of hereditary ATTR amyloidosis is important for estimating prognosis, proper familial counselling and guiding use of therapies, such as liver transplantation.

Changes in corneal epithelial layer inflammatory cells in aqueous tear-deficient dry eye.

PubMed

Lin, Hui; Li, Wei; Dong, Nuo; Chen, Wensheng; Liu, Jing; Chen, Lelei; Yuan, Hongxia; Geng, Zhixin; Liu, Zuguo

2010-01-01

To investigate the morphology, distribution, and density of inflammatory cells in the corneal epithelium of aqueous tear-deficient dry eye. Thirty-two patients with non-Sjögren's syndrome (NSS) dry eye, 14 patients with Sjögren's syndrome (SS) dry eye, and 33 healthy volunteers were studied. In vivo laser scanning confocal microscopy was used to investigate both Langerhans cell (LCs) and leukocyte distribution and density in the peripheral and central corneal epithelium. LC morphology was also evaluated. Multifactor regression analysis assessed whether there is a correlation between clinical manifestations and inflammatory cell densities. LCs were present in both central (34.9 +/- 5.7 cells/mm(2)) and peripheral (90.7 +/- 8.2 cells/mm(2)) parts of the normal corneal epithelium. Moreover, LC density increased dramatically in the central corneal epithelium in patients with NSS (89.8 +/- 10.8 cells/mm(2)) and SS (127.9 +/- 23.7 cells/mm(2)). The ratio of LCs with obvious processes was much higher in patients with dry eye than in healthy volunteers. LC density also increased in peripheral corneal epithelium in patients with SS, but not in those with NSS. Leukocyte density in normal corneal epithelium was very low, whereas it increased in the central corneal epithelium (4.6 +/- 1.0 cells/mm(2)) in NSS and in both central (49.0 +/- 12.9 cells/mm(2)) and peripheral (84.2 +/- 36.8 cells/mm(2)) corneal epithelium in SS. Densities of LCs and leukocytes showed significant correlation with the severity found in clinical evaluation. The LC and leukocyte changes in the corneal epithelium suggest their involvement in aqueous tear-deficient dry eye pathophysiology. In vivo dynamic assessment of central corneal inflammatory cell density may serve as an indicator of dry eye severity and provide new insight for dry eye treatment.

Comparison of gas chromatography/isotope ratio mass spectrometry and liquid chromatography/isotope ratio mass spectrometry for carbon stable-isotope analysis of carbohydrates.

PubMed

Moerdijk-Poortvliet, Tanja C W; Schierbeek, Henk; Houtekamer, Marco; van Engeland, Tom; Derrien, Delphine; Stal, Lucas J; Boschker, Henricus T S

2015-07-15

We compared gas chromatography/isotope ratio mass spectrometry (GC/IRMS) and liquid chromatography/isotope ratio mass spectrometry (LC/IRMS) for the measurement of δ(13)C values in carbohydrates. Contrary to GC/IRMS, no derivatisation is needed for LC/IRMS analysis of carbohydrates. Hence, although LC/IRMS is expected to be more accurate and precise, no direct comparison has been reported. GC/IRMS with the aldonitrile penta-acetate (ANPA) derivatisation method was compared with LC/IRMS without derivatisation. A large number of glucose standards and a variety of natural samples were analysed for five neutral carbohydrates at natural abundance as well as at (13)C-enriched levels. Gas chromatography/chemical ionisation mass spectrometry (GC/CIMS) was applied to check for incomplete derivatisation of the carbohydrate, which would impair the accuracy of the GC/IRMS method. The LC/IRMS technique provided excellent precision (±0.08‰ and ±3.1‰ at natural abundance and enrichment levels, respectively) for the glucose standards and this technique proved to be superior to GC/IRMS (±0.62‰ and ±19.8‰ at natural abundance and enrichment levels, respectively). For GC/IRMS measurements the derivatisation correction and the conversion of carbohydrates into CO2 had a considerable effect on the measured δ(13)C values. However, we did not find any significant differences in the accuracy of the two techniques over the full range of natural δ(13)C abundances and (13)C-labelled glucose. The difference in the performance of GC/IRMS and LC/IRMS diminished when the δ(13)C values were measured in natural samples, because the chromatographic performance and background correction became critical factors, particularly for LC/IRMS. The derivatisation of carbohydrates for the GC/IRMS method was complete. Although both LC/IRMS and GC/IRMS are reliable techniques for compound-specific stable carbon isotope analysis of carbohydrates (provided that derivatisation is complete and the calibration requirements are met), LC/IRMS is the technique of choice. The reasons for this are the improved precision, simpler sample preparation, and straightforward isotopic calibration. Copyright © 2015 John Wiley & Sons, Ltd.

Visible light high-resolution imaging system for large aperture telescope by liquid crystal adaptive optics with phase diversity technique.

PubMed

Xu, Zihao; Yang, Chengliang; Zhang, Peiguang; Zhang, Xingyun; Cao, Zhaoliang; Mu, Quanquan; Sun, Qiang; Xuan, Li

2017-08-30

There are more than eight large aperture telescopes (larger than eight meters) equipped with adaptive optics system in the world until now. Due to the limitations such as the difficulties of increasing actuator number of deformable mirror, most of them work in the infrared waveband. A novel two-step high-resolution optical imaging approach is proposed by applying phase diversity (PD) technique to the open-loop liquid crystal adaptive optics system (LC AOS) for visible light high-resolution adaptive imaging. Considering the traditional PD is not suitable for LC AOS, the novel PD strategy is proposed which can reduce the wavefront estimating error caused by non-modulated light generated by liquid crystal spatial light modulator (LC SLM) and make the residual distortions after open-loop correction to be smaller. Moreover, the LC SLM can introduce any aberration which realizes the free selection of phase diversity. The estimating errors are greatly reduced in both simulations and experiments. The resolution of the reconstructed image is greatly improved on both subjective visual effect and the highest discernible space resolution. Such technique can be widely used in large aperture telescopes for astronomical observations such as terrestrial planets, quasars and also can be used in other applications related to wavefront correction.

Selecting the correct weighting factors for linear and quadratic calibration curves with least-squares regression algorithm in bioanalytical LC-MS/MS assays and impacts of using incorrect weighting factors on curve stability, data quality, and assay performance.

PubMed

Gu, Huidong; Liu, Guowen; Wang, Jian; Aubry, Anne-Françoise; Arnold, Mark E

2014-09-16

A simple procedure for selecting the correct weighting factors for linear and quadratic calibration curves with least-squares regression algorithm in bioanalytical LC-MS/MS assays is reported. The correct weighting factor is determined by the relationship between the standard deviation of instrument responses (σ) and the concentrations (x). The weighting factor of 1, 1/x, or 1/x(2) should be selected if, over the entire concentration range, σ is a constant, σ(2) is proportional to x, or σ is proportional to x, respectively. For the first time, we demonstrated with detailed scientific reasoning, solid historical data, and convincing justification that 1/x(2) should always be used as the weighting factor for all bioanalytical LC-MS/MS assays. The impacts of using incorrect weighting factors on curve stability, data quality, and assay performance were thoroughly investigated. It was found that the most stable curve could be obtained when the correct weighting factor was used, whereas other curves using incorrect weighting factors were unstable. It was also found that there was a very insignificant impact on the concentrations reported with calibration curves using incorrect weighting factors as the concentrations were always reported with the passing curves which actually overlapped with or were very close to the curves using the correct weighting factor. However, the use of incorrect weighting factors did impact the assay performance significantly. Finally, the difference between the weighting factors of 1/x(2) and 1/y(2) was discussed. All of the findings can be generalized and applied into other quantitative analysis techniques using calibration curves with weighted least-squares regression algorithm.

Highly multiplexed targeted proteomics using precise control of peptide retention time.

PubMed

Gallien, Sebastien; Peterman, Scott; Kiyonami, Reiko; Souady, Jamal; Duriez, Elodie; Schoen, Alan; Domon, Bruno

2012-04-01

Large-scale proteomics applications using SRM analysis on triple quadrupole mass spectrometers present new challenges to LC-MS/MS experimental design. Despite the automation of building large-scale LC-SRM methods, the increased numbers of targeted peptides can compromise the balance between sensitivity and selectivity. To facilitate large target numbers, time-scheduled SRM transition acquisition is performed. Previously published results have demonstrated incorporation of a well-characterized set of synthetic peptides enabled chromatographic characterization of the elution profile for most endogenous peptides. We have extended this application of peptide trainer kits to not only build SRM methods but to facilitate real-time elution profile characterization that enables automated adjustment of the scheduled detection windows. Incorporation of dynamic retention time adjustments better facilitate targeted assays lasting several days without the need for constant supervision. This paper provides an overview of how the dynamic retention correction approach identifies and corrects for commonly observed LC variations. This adjustment dramatically improves robustness in targeted discovery experiments as well as routine quantification experiments. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A mean-field theory for self-propelled particles interacting by velocity alignment mechanisms

NASA Astrophysics Data System (ADS)

Peruani, F.; Deutsch, A.; Bär, M.

2008-04-01

A mean-field approach (MFA) is proposed for the analysis of orientational order in a two-dimensional system of stochastic self-propelled particles interacting by local velocity alignment mechanism. The treatment is applied to the cases of ferromagnetic (F) and liquid-crystal (LC) alignment. In both cases, MFA yields a second order phase transition for a critical noise strength and a scaling exponent of 1/2 for the respective order parameters. We find that the critical noise amplitude ηc at which orientational order emerges in the LC case is smaller than in the F-alignment case, i.e. ηLC C<ηF C. A comparison with simulations of individual-based models with F- resp. LC-alignment shows that the predictions about the critical behavior and the qualitative relation between the respective critical noise amplitudes are correct.

Long-Chain Omega-3 Polyunsaturated Fatty Acids Modulate Mammary Gland Composition and Inflammation.

PubMed

Khadge, Saraswoti; Thiele, Geoffrey M; Sharp, John Graham; McGuire, Timothy R; Klassen, Lynell W; Black, Paul N; DiRusso, Concetta C; Talmadge, James E

2018-06-01

Studies in rodents have shown that dietary modifications as mammary glands (MG) develop, regulates susceptibility to mammary tumor initiation. However, the effects of dietary PUFA composition on MGs in adult life, remains poorly understood. This study investigated morphological alterations and inflammatory microenvironments in the MGs of adult mice fed isocaloric and isolipidic liquid diets with varying compositions of omega (ω)-6 and long-chain (Lc)-ω3FA that were pair-fed. Despite similar consumption levels of the diets, mice fed the ω-3 diet had significantly lower body-weight gains, and abdominal-fat and mammary fat pad (MFP) weights. Fatty acid analysis showed significantly higher levels of Lc-ω-3FAs in the MFPs of mice on the ω-3 diet, while in the MFPs from the ω-6 group, Lc-ω-3FAs were undetectable. Our study revealed that MGs from ω-3 group had a significantly lower ductal end-point density, branching density, an absence of ductal sprouts, a thinner ductal stroma, fewer proliferating epithelial cells and a lower transcription levels of estrogen receptor 1 and amphiregulin. An analysis of the MFP and abdominal-fat showed significantly smaller adipocytes in the ω-3 group, which was accompanied by lower transcription levels of leptin, IGF1, and IGF1R. Further, MFPs from the ω-3 group had significantly decreased numbers and sizes of crown-like-structures (CLS), F4/80+ macrophages and decreased expression of proinflammatory mediators including Ptgs2, IL6, CCL2, TNFα, NFκB, and IFNγ. Together, these results support dietary Lc-ω-3FA regulation of MG structure and density and adipose tissue inflammation with the potential for dietary Lc-ω-3FA to decrease the risk of mammary gland tumor formation.

COMPUTATIONAL MODELING OF CATHODIC LIMITATIONS ON LOCALIZED CORROSION OF WETTED SS 316L, AT ROOM TEMPERATURE

DOE Office of Scientific and Technical Information (OSTI.GOV)

F. Cui; F.J. Presuel-Moreno; R.G. Kelly

2005-10-13

The ability of a SS316L surface wetted with a thin electrolyte layer to serve as an effective cathode for an active localized corrosion site was studied computationally. The dependence of the total net cathodic current, I{sub net}, supplied at the repassivation potential E{sub rp} (of the anodic crevice) on relevant physical parameters including water layer thickness (WL), chloride concentration ([Cl{sup -}]) and length of cathode (Lc) were investigated using a three-level, full factorial design. The effects of kinetic parameters including the exchange current density (i{sub o,c}) and Tafel slope ({beta}{sub c}) of oxygen reduction, the anodic passive current density (i{submore » p}) (on the cathodic surface), and E{sub rp} were studied as well using three-level full factorial designs of [Cl{sup -}] and Lc with a fixed WL of 25 {micro}m. The study found that all the three parameters WL, [Cl{sup -}] and Lc as well as the interactions of Lc x WL and Lc x [Cl{sup -}] had significant impact on I{sub net}. A five-factor regression equation was obtained which fits the computation results reasonably well, but demonstrated that interactions are more complicated than can be explained with a simple linear model. Significant effects on I{sub net} were found upon varying either i{sub o,c}, {beta}{sub c}, or E{sub rp}, whereas i{sub p} in the studied range was found to have little impact. It was observed that I{sub net} asymptotically approached maximum values (I{sub max}) when Lc increased to critical minimum values. I{sub max} can be used to determine the stability of coupled localized corrosion and the critical Lc provides important information for experimental design and corrosion protection.« less

[Study on the relationship between intratumor microvessel density and neck metastasis of laryngeal and hypopharyngeal squamous cell carcinomas].

PubMed

Yu, Z; Wang, T; Luan, X

1997-06-01

Sixty-one laryngeal and hypopharyngeal squamous cell, carcinoma (LC, HPC) tissue slides were immunochemically stained using LSAB method to study epithelium cells. The results demonstrated that (1) intratumor microvessel density (ITMD) in LC and HPC group was higher than that of the benign group (P < 0.05). ITMD was higher in the subgroup of LC and HPC with positive lymph node positive than that with negative lymph nodes. This result suggest that ITMD is relevant not only to the nature of the tumor, but also to lymph node metastasis. The level of ITMD is an important predictive sign of metastasis. (2) The relationship between ITMD and the clinical staging had no statistic significance (P > 0.05). (3) The analysis on the relationship between ITMD and pathologic differentiation indicated that the level of ITMD raised gradually with the lowering of the pathologic differentiation.

Calibration of a spatial light modulator containing dual frequency liquid crystal

NASA Astrophysics Data System (ADS)

Gu, Dong-Feng; Winker, Bruce; Wen, Bing; Taber, Don; Brackley, Andrew; Wirth, Allan; Albanese, Marc; Landers, Frank

2005-08-01

Characterization and calibration process for a liquid crystal (LC) spatial light modulator (SLM) containing dual frequency liquid crystal is described. Special care was taken when dealing with LC cell gap non-uniformity and defect pixels. The calibration results were fed into a closed loop control algorithm to demonstrate correction of wavefront distortions. The performance characteristics of the device were reported. Substantial improvements were made in speed (bandwidth), resolution, power consumption and system weight/volume.

Three Members of the LC8/DYNLL Family Are Required for Outer Arm Dynein Motor Function

PubMed Central

Tanner, Christopher A.; Rompolas, Panteleimon; Patel-King, Ramila S.; Gorbatyuk, Oksana; Wakabayashi, Ken-ichi; Pazour, Gregory J.

2008-01-01

The highly conserved LC8/DYNLL family proteins were originally identified in axonemal dyneins and subsequently found to function in multiple enzyme systems. Genomic analysis uncovered a third member (LC10) of this protein class in Chlamydomonas. The LC10 protein is extracted from flagellar axonemes with 0.6 M NaCl and cofractionates with the outer dynein arm in sucrose density gradients. Furthermore, LC10 is specifically missing only from axonemes of those strains that fail to assemble outer dynein arms. Previously, the oda12-1 insertional allele was shown to lack the Tctex2-related dynein light chain LC2. The LC10 gene is located ∼2 kb from that of LC2 and is also completely missing from this mutant but not from oda12-2, which lacks only the 3′ end of the LC2 gene. Although oda12-1 cells assemble outer arms that lack only LC2 and LC10, this strain exhibits a flagellar beat frequency that is consistently less than that observed for strains that fail to assemble the entire outer arm and docking complex (e.g., oda1). These results support a key regulatory role for the intermediate chain/light chain complex that is an integral and highly conserved feature of all oligomeric dynein motors. PMID:18579685

Enrichment of plasma membrane proteins using nanoparticle pellicles: comparison between silica and higher density nanoparticles

PubMed Central

Choksawangkarn, Waeowalee; Kim, Sung-Kyoung; Cannon, Joe R.; Edwards, Nathan J.; Lee, Sang Bok; Fenselau, Catherine

2013-01-01

Proteomic and other characterization of plasma membrane proteins is made difficult by their low abundance, hydrophobicity, frequent carboxylation and dynamic population. We and others have proposed that underrepresentation in LC-MS/MS analysis can be partially compensated by enriching the plasma membrane and its proteins using cationic nanoparticle pellicles. The nanoparticles increase the density of plasma membrane sheets and thus enhance separation by centrifugation from other lysed cellular components. Herein we test the hypothesis that the use of nanoparticles with increased densities can provide enhanced enrichment of plasma membrane proteins for proteomic analysis. Multiple myeloma cells were grown and coated in suspension with three different pellicles of three different densities and both pellicle coated and uncoated suspensions analyzed by high-throughput LC-MS/MS. Enrichment was evaluated by the total number and the spectral counts of identified plasma membrane proteins. PMID:23289353

Effects of acetaldehyde and L-carnitine on morphology and enzyme activity of myocardial mitochondria in rats.

PubMed

Jin, Yuan-Zhe; Wang, Guo-Feng; Wang, Qi; Zhang, Xue-Ying; Yan, Bin; Hu, Wei-Na

2014-12-01

This study aimed to investigate the effects of acetaldehyde (AA) and L-carnitine (LC) on morphology and enzyme activity of myocardial mitochondria in rats. Sixty-five Wistar rats were randomly divided into 4 groups: the control group (n = 20), the AA low-dose group (n = 15), the AA high-dose group (n = 15) and the AA + LC group (n = 15). Different doses (110 mg/kg and 220 mg/kg) AA was injected intraperitoneally once a day for 4 weeks. After 4 weeks administration, transmission electron microscope (TEM) observation of morphology of rat myocardial mitochondria was performed. Serum levels of succinate dehydrogenase (SDH), superoxide dismutase (SOD), malondialdehyde (MDA) and cardiac troponin I (cTnI) were detected to evaluate mitochondrial enzymes activities. Light micrograph of rat myocardiocytes in the control group showing normal architecture of myocytes. The numerical density and number of mitochondria in both low-dose and high-dose AA groups were lower than that of the control group. After administration of LC, the rats in the AA + LC group showed an obvious increase in the numerical density and number of mitochondria. TEM showed that both low-dose and high-dose AA could induce myocardial mitochondrial damage in rats in a dose-dependent manner, such as mitochondrial swelling, disruptions of crest and membrane, mitochondrial deficiency. The degree of mitochondrial damage of the AA + LC group was significantly decreased after administration of LC. Our results showed that serum levels of SDH and SOD in the AA + LC and control groups were also higher than those of the low-dose and high-dose AA groups; while the MDA level in the AA + LC and control groups were lower than that of the low-dose and high-dose AA groups. The low-dose AA, high-dose AA and AA + LC groups exhibited a higher level of serum cTnI than that of the control group. However, there was no significant difference in serum cTnI level among the low-dose AA, high-dose AA and AA + LC groups. Our findings indicate that AA may lead to myocardial mitochondrial damage and the induction of enzyme activity in rats, while administration of LC could alleviate AA-related damage of rat myocardial mitochondria.

Antihypertensive and hypolipidemic effect of milk fermented by specific Lactococcus lactis strains.

PubMed

Rodríguez-Figueroa, J C; González-Córdova, A F; Astiazaran-García, H; Hernández-Mendoza, A; Vallejo-Cordoba, B

2013-07-01

The antihypertensive and hypolipidemic effects of milk fermented by specific Lactococcus lactis strains in spontaneously hypertensive rats (SHR) were investigated. The SHR were fed ad libitum milk fermented by Lc. lactis NRRL B-50571, Lc. lactis NRRL B-50572, Captopril (40mg/kg of body weight, Sigma-Aldrich Co., St. Louis, MO) or purified water for 4 wk. Results suggested that Lc. lactis fermented milks presented a significant blood pressure-lowering effect. No significant difference was noted among milk fermented by Lc. lactis NRRL B-50571 and Captopril by the second and third week of treatment. Additionally, milk fermented by Lc. lactis strains modified SHR lipid profiles. Milk fermented by Lc. lactis NRRL B-50571 and B-50572 were able to reduce plasma low-density lipoprotein cholesterol and triglyceride contents. Thus, milk fermented by Lc. lactis strains may be a coadjuvant in the reduction of hypertension and hyperlipidemia and may be used as a functional food for better cardiovascular health. Copyright © 2013 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Simultaneous determination of creatinine and creatine in human serum by double-spike isotope dilution liquid chromatography-tandem mass spectrometry (LC-MS/MS) and gas chromatography-mass spectrometry (GC-MS).

PubMed

Fernández-Fernández, Mario; Rodríguez-González, Pablo; Añón Álvarez, M Elena; Rodríguez, Felix; Menéndez, Francisco V Álvarez; García Alonso, J Ignacio

2015-04-07

This work describes the first multiple spiking isotope dilution procedure for organic compounds using (13)C labeling. A double-spiking isotope dilution method capable of correcting and quantifying the creatine-creatinine interconversion occurring during the analytical determination of both compounds in human serum is presented. The determination of serum creatinine may be affected by the interconversion between creatine and creatinine during sample preparation or by inefficient chemical separation of those compounds by solid phase extraction (SPE). The methodology is based on the use differently labeled (13)C analogues ((13)C1-creatinine and (13)C2-creatine), the measurement of the isotopic distribution of creatine and creatinine by liquid chromatography-tandem mass spectrometry (LC-MS/MS) and the application of multiple linear regression. Five different lyophilized serum-based controls and two certified human serum reference materials (ERM-DA252a and ERM-DA253a) were analyzed to evaluate the accuracy and precision of the proposed double-spike LC-MS/MS method. The methodology was applied to study the creatine-creatinine interconversion during LC-MS/MS and gas chromatography-mass spectrometry (GC-MS) analyses and the separation efficiency of the SPE step required in the traditional gas chromatography-isotope dilution mass spectrometry (GC-IDMS) reference methods employed for the determination of serum creatinine. The analysis of real serum samples by GC-MS showed that creatine-creatinine separation by SPE can be a nonquantitative step that may induce creatinine overestimations up to 28% in samples containing high amounts of creatine. Also, a detectable conversion of creatine into creatinine was observed during sample preparation for LC-MS/MS. The developed double-spike LC-MS/MS improves the current state of the art for the determination of creatinine in human serum by isotope dilution mass spectrometry (IDMS), because corrections are made for all the possible errors derived from the sample preparation step.

Effect of first dimension phase selectivity in online comprehensive two dimensional liquid chromatography (LC × LC)

PubMed Central

Gu, Haiwei; Huang, Yuan; Filgueira, Marcelo; Carr, Peter W.

2012-01-01

In this study, we examined the effect of first dimension column selectivity in reversed phase (RP) online comprehensive two dimensional liquid chromatography (LC × LC). The second dimension was always a carbon clad metal oxide reversed phase material. The hydrophobic subtraction model (HSM) and the related phase selective triangles were used to guide the selection of six different RP first dimension columns. Various kinds of samples were investigated and thus two different elution conditions were needed to cause full elution from the first dimension columns. We compared LC × LC chromatograms, contours plots, and fcoverage plots by measuring peak capacities, peak numbers, relative spatial coverage, correlation values, etc. The major finding of this study is that the carbon phase due to its rather different selectivity from other reversed phases is reasonably orthogonal to a variety of common types of bonded reversed phases. Thus quite surprisingly the six different first dimension stationary phases all showed generally similar separation patterns when paired to the second dimension carbon phase. This result greatly simplifies the task of choosing the correct pair of phases for RP × RP. PMID:21840009

Nanoparticle Immobilization for Controllable Experiments in Liquid-Cell Transmission Electron Microscopy.

PubMed

Robertson, Alex W; Zhu, Guomin; Mehdi, B Layla; Jacobs, Robert M J; De Yoreo, James; Browning, Nigel D

2018-06-22

We demonstrate that silanization can control the adhesion of nanostructures to the SiN windows compatible with liquid-cell transmission electron microscopy (LC-TEM). Formation of an (3-aminopropyl)triethoxysilane (APTES) self-assembled monolayer on a SiN window, producing a surface decorated with amino groups, permits strong adhesion of Au nanoparticles to the window. Many of these nanoparticles remain static, undergoing minimal translation or rotation during LC-TEM up to high electron beam current densities due to the strong interaction between the APTES amino group and Au. We then use this technique to perform a direct comparative LC-TEM study on the behavior of ligand and nonligand-coated Au nanoparticles in a Au growth solution. While the ligand coated nanoparticles remain consistent even under high electron beam current densities, the naked nanoparticles acted as sites for secondary Au nucleation. These nucleated particles decorated the parent nanoparticle surface, forming consecutive monolayer assemblies of ∼2 nm diameter nanoparticles, which sinter into the parent particle when the electron beam was shut off. This method for facile immobilization of nanostructures for LC-TEM study will permit more sophisticated and controlled in situ experiments into the properties of solid-liquid interfaces in the future.

Structural analysis of benzothienobenzothiophene-based soluble organic semiconducting crystals grown by liquid crystal solvent

NASA Astrophysics Data System (ADS)

Shibata, Yosei; Matsuzaki, Tomoya; Ishinabe, Takahiro; Fujikake, Hideo

2018-06-01

In this study, we analyzed organic semiconducting single crystals composed of benzothienobenzothiophene derivatives (2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene, C8-BTBT) grown by nematic-phase liquid crystal (LC) solvent. As a result, we clarified that the crystal b-axis direction of the C8-BTBT single crystals was consistent with the LC alignment direction. By optical evaluation and simulation based on density functional theory, we found that the C8-BTBT single crystals in LC solvent exhibited a novel molecular conformation having alkyl chains oriented toward the b-axis.

High-resolution retinal imaging through open-loop adaptive optics

NASA Astrophysics Data System (ADS)

Li, Chao; Xia, Mingliang; Li, Dayu; Mu, Quanquan; Xuan, Li

2010-07-01

Using the liquid crystal spatial light modulator (LC-SLM) as the wavefront corrector, an open-loop adaptive optics (AO) system for fundus imaging in vivo is constructed. Compared with the LC-SLM closed-loop AO system, the light energy efficiency is increased by a factor of 2, which is helpful for the safety of fundus illumination in vivo. In our experiment, the subjective accommodation method is used to precorrect the defocus aberration, and three subjects with different myopia 0, -3, and -5 D are tested. Although the residual wavefront error after correction cannot to detected, the fundus images adequately demonstrate that the imaging system reaches the resolution of a single photoreceptor cell through the open-loop correction. Without dilating and cyclopleging the eye, the continuous imaging for 8 s is recorded for one of the subjects.

Development of LC-13C NMR

NASA Technical Reports Server (NTRS)

Dorn, H. C.; Wang, J. S.; Glass, T. E.

1986-01-01

This study involves the development of C-13 nuclear resonance as an on-line detector for liquid chromatography (LC-C-13 NMR) for the chemical characterization of aviation fuels. The initial focus of this study was the development of a high sensitivity flow C-13 NMR probe. Since C-13 NMR sensitivity is of paramount concern, considerable effort during the first year was directed at new NMR probe designs. In particular, various toroid coil designs were examined. In addition, corresponding shim coils for correcting the main magnetic field (B sub 0) homogeneity were examined. Based on these initial probe design studies, an LC-C-13 NMR probe was built and flow C-13 NMR data was obtained for a limited number of samples.

Density of photon states in dye-doped chiral nematic liquid crystal cells in the presence of losses and gain.

PubMed

Mavrogordatos, Th K; Morris, S M; Castles, F; Hands, P J W; Ford, A D; Coles, H J; Wilkinson, T D

2012-07-01

We calculate the density of photon states (DOS) of the normal modes in dye-doped chiral nematic liquid crystal (LC) cells in the presence of various loss mechanisms. Losses and gain are incorporated into the transmission characteristics through the introduction of a small imaginary part in the dielectric constant perpendicular and along the director, for which we assume no frequency dispersion. Theoretical results are presented on the DOS in the region of the photonic band gap for a range of values of the loss coefficient and different values of the optical anisotropy. The obtained values of the DOS at the photonic band gap edges predict a reversal of the dominant modes in the structure. Our results are found to be in good agreement with the experimentally obtained excitation thresholds in chiral nematic LC lasers. The behavior of the DOS is also discussed for amplifying LC cells providing additional insight to the lasing mechanism of these structures.

Influence of power density on the setting behaviour of light-cured glass-ionomer cements monitored by ultrasound measurements.

PubMed

Tonegawa, Motoka; Yasuda, Genta; Chikako, Takubo; Tamura, Yukie; Yoshida, Takeshi; Kurokawa, Hiroyasu; Miyazaki, Masashi

2009-07-01

To monitor the influence of the power density of the curing unit on the setting behaviour of light-cured glass-ionomer cements (LCGICs) using ultrasound measurements. The ultrasound equipment comprised a pulser-receiver, transducers and an oscilloscope. The LCGICs used were Fuji II LC, Fuji II LC EM and Fuji Filling LC. The cements were mixed according to the manufacturer's instructions and then inserted into a transparent mould. The specimens were placed on the sample stage and cured with power densities of 0 (no irradiation), 200 or 600 mW/cm(2). The transit time through the cement disk was divided by the specimen thickness and then the longitudinal ultrasound velocity (V) within the material was obtained. Analysis of variance and Tukey's Honestly Significantly Different test were used to compare the V values between the set cements. When the LCGICs were light-irradiated, each curve displayed an initial plateau at approximately 1500 m/s and then rapidly increased to a second plateau at approximately 2600 m/s. The rate of increase of V was retarded when the cements were light-irradiated with a power density of 200 mW/cm(2) than with a power density of 600 mW/cm(2). Although sonic echoes were detected from the beginning of the measurements, the rates of increase of the sonic velocity were relatively slow when the cement was not light-irradiated. The ultrasound device monitored the setting processes of LCGICs accurately based on the longitudinal V. The polymerization behaviour of LCGICs was shown to be affected by the power density of the curing unit.

Neuromelanin marks the spot: identifying a locus coeruleus biomarker of cognitive reserve in healthy aging.

PubMed

Clewett, David V; Lee, Tae-Ho; Greening, Steven; Ponzio, Allison; Margalit, Eshed; Mather, Mara

2016-01-01

Leading a mentally stimulating life may build up a reserve of neural and mental resources that preserve cognitive abilities in late life. Recent autopsy evidence links neuronal density in the locus coeruleus (LC), the brain's main source of norepinephrine, to slower cognitive decline before death, inspiring the idea that the noradrenergic system is a key component of reserve (Robertson, I. H. 2013. A noradrenergic theory of cognitive reserve: implications for Alzheimer's disease. Neurobiol. Aging. 34, 298-308). Here, we tested this hypothesis using neuromelanin-sensitive magnetic resonance imaging to visualize and measure LC signal intensity in healthy younger and older adults. Established proxies of reserve, including education, occupational attainment, and verbal intelligence, were linearly correlated with LC signal intensity in both age groups. Results indicated that LC signal intensity was significantly higher in older than younger adults and significantly lower in women than in men. Consistent with the LC-reserve hypothesis, both verbal intelligence and a composite reserve score were positively associated with LC signal intensity in older adults. LC signal intensity was also more strongly associated with attentional shifting ability in older adults with lower cognitive reserve. Together these findings link in vivo estimates of LC neuromelanin signal intensity to cognitive reserve in normal aging. Copyright © 2016 Elsevier Inc. All rights reserved.

A Novel Inherently Radiopaque Bead for Transarterial Embolization to Treat Liver Cancer - A Pre-clinical Study.

PubMed

Duran, Rafael; Sharma, Karun; Dreher, Matthew R; Ashrafi, Koorosh; Mirpour, Sahar; Lin, MingDe; Schernthaner, Ruediger E; Schlachter, Todd R; Tacher, Vania; Lewis, Andrew L; Willis, Sean; den Hartog, Mark; Radaelli, Alessandro; Negussie, Ayele H; Wood, Bradford J; Geschwind, Jean-François H

2016-01-01

Embolotherapy using microshperes is currently performed with soluble contrast to aid in visualization. However, administered payload visibility dimishes soon after delivery due to soluble contrast washout, leaving the radiolucent bead's location unknown. The objective of our study was to characterize inherently radiopaque beads (RO Beads) in terms of physicomechanical properties, deliverability and imaging visibility in a rabbit VX2 liver tumor model. RO Beads, which are based on LC Bead® platform, were compared to LC Bead. Bead size (light microscopy), equilibrium water content (EWC), density, X-ray attenuation and iodine distribution (micro-CT), suspension (settling times), deliverability and in vitro penetration were investigated. Fifteen rabbits were embolized with either LC Bead or RO Beads + soluble contrast (iodixanol-320), or RO Beads+dextrose. Appearance was evaluated with fluoroscopy, X-ray single shot, cone-beam CT (CBCT). Both bead types had a similar size distribution. RO Beads had lower EWC (60-72%) and higher density (1.21-1.36 g/cc) with a homogeneous iodine distribution within the bead's interior. RO Beads suspension time was shorter than LC Bead, with durable suspension (>5 min) in 100% iodixanol. RO Beads ≤300 µm were deliverable through a 2.3-Fr microcatheter. Both bead types showed similar penetration. Soluble contrast could identify target and non-target embolization on fluoroscopy during administration. However, the imaging appearance vanished quickly for LC Bead as contrast washed-out. RO Beads+contrast significantly increased visibility on X-ray single shot compared to LC Bead+contrast in target and non-target arteries (P=0.0043). Similarly, RO beads demonstrated better visibility on CBCT in target arteries (P=0.0238) with a trend in non-target arteries (P=0.0519). RO Beads+dextrose were not sufficiently visible to monitor embolization using fluoroscopy. RO Beads provide better conspicuity to determine target and non-target embolization compared to LC Bead which may improve intra-procedural monitoring and post-procedural evaluation of transarterial embolization.

Thermoreversible networks for moldable photo-responsive elastomers (Presentation Recording)

NASA Astrophysics Data System (ADS)

Kornfield, Julia A.; Kurji, Zuleikha

2015-10-01

Soft-solids that retain the responsive optical anisotropy of liquid crystals (LC) can be used as mechano-optical, electro-optical and electro-mechanical elements. We use self-assembly of block copolymers to create reversible LC gels and elastomers that flow at elevated temperatures and physically cross link upon cooling. In the melt, they can be spun, coated or molded. Segregation of the end-blocks forms uniform and uniformly spaced crosslinks. Matched sets of block copolymers are synthesized from a single "prepolymer." Specifically, we begin with polymers having polystyrene (PS) end blocks and a poly(1,2-butadiene) midblock. The pendant vinyl groups along the backbone of the midblock are used to graft mesogens, converting it to a side-group LC polymer (SGLCP). In the present case, cyanobiphenyl groups are used as the nonphotoresponsive mesogens and azobenzene groups are used as photoresponsive mesogens. Here we show that matched pairs of block copolymers, with and without photo-responsive mesogens, provide model systems in which the optical density can be adjusted while holding other properties fixed (cross-link density, modulus, birefringence, isotropic-nematic transition temperature). For example, a triblock in which the SGLCP block has 95% cyanobiphenyl and 5% azo side groups is miscible with one having 100% cyanobiphenyl side groups. Simply blending the two gives a series of LC elastomers that have from 0 to 5% azo, while having all other physical properties matched. Results will be presented that show the outcomesof this approach to systematic and largely independent control of optical density and photo-mechanical sensitivity.

[Comparison of surface light scattering of acrylic intraocular lenses made by lathe-cutting and cast-molding methods--long-term observation and experimental study].

PubMed

Nishihara, Hitoshi; Ayaki, Masahiko; Watanabe, Tomiko; Ohnishi, Takeo; Kageyama, Toshiyuki; Yaguchi, Shigeo

2004-03-01

To compare the long-term clinical and experimental results of soft acrylic intraocular lenses(IOLs) manufactured by the lathe-cut(LC) method and by the cast-molding(CM) method. This was a retrospective study of 20 patients(22 eyes) who were examined in a 5- and 7-year follow-up study. Sixteen eyes were implanted with polyacrylic IOLs manufactured by the LC method and 6 eyes were implanted with polyacrylic IOLs manufactured by the CM method. Postoperative measurements included best corrected visual acuity, contrast sensitivity, biomicroscopic examination, and Scheimpflug slit-lamp images to evaluate surface light scattering. Scanning electron microscopy and three-dimensional surface analysis were conducted. At 7 years, the mean visual acuity was 1.08 +/- 0.24 (mean +/- standard deviation) in the LC group and 1.22 +/- 0.27 in the CM group. Surface light-seatter was 12.0 +/- 4.0 computer compatible tapes(CCT) in the LC group and 37.4 +/- 5.4 CCT in the CM group. Mean surface roughness was 0.70 +/- 0.07 nm in the LC group and 6.16 +/- 0.97 nm in the CM group. Acrylic IOLs manufactured by the LC method are more stable in long-termuse.

The great importance of normalization of LC-MS data for highly-accurate non-targeted metabolomics.

PubMed

Mizuno, Hajime; Ueda, Kazuki; Kobayashi, Yuta; Tsuyama, Naohiro; Todoroki, Kenichiro; Min, Jun Zhe; Toyo'oka, Toshimasa

2017-01-01

The non-targeted metabolomics analysis of biological samples is very important to understand biological functions and diseases. LC combined with electrospray ionization-based MS has been a powerful tool and widely used for metabolomic analyses. However, the ionization efficiency of electrospray ionization fluctuates for various unexpected reasons such as matrix effects and intraday variations of the instrument performances. To remove these fluctuations, normalization methods have been developed. Such techniques include increasing the sensitivity, separating co-eluting components and normalizing the ionization efficiencies. Normalization techniques allow simultaneously correcting of the ionization efficiencies of the detected metabolite peaks and achieving quantitative non-targeted metabolomics. In this review paper, we focused on these normalization methods for non-targeted metabolomics by LC-MS. Copyright © 2016 John Wiley & Sons, Ltd.

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory.

PubMed

Sissay, Adonay; Abanador, Paul; Mauger, François; Gaarde, Mette; Schafer, Kenneth J; Lopata, Kenneth

2016-09-07

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sissay, Adonay; Abanador, Paul; Mauger, François

2016-09-07

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagatingmore » the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.« less

Optimal energy-splitting method for an open-loop liquid crystal adaptive optics system.

PubMed

Cao, Zhaoliang; Mu, Quanquan; Hu, Lifa; Liu, Yonggang; Peng, Zenghui; Yang, Qingyun; Meng, Haoran; Yao, Lishuang; Xuan, Li

2012-08-13

A waveband-splitting method is proposed for open-loop liquid crystal adaptive optics systems (LC AOSs). The proposed method extends the working waveband, splits energy flexibly, and improves detection capability. Simulated analysis is performed for a waveband in the range of 350 nm to 950 nm. The results show that the optimal energy split is 7:3 for the wavefront sensor (WFS) and for the imaging camera with the waveband split into 350 nm to 700 nm and 700 nm to 950 nm, respectively. A validation experiment is conducted by measuring the signal-to-noise ratio (SNR) of the WFS and the imaging camera. The results indicate that for the waveband-splitting method, the SNR of WFS is approximately equal to that of the imaging camera with a variation in the intensity. On the other hand, the SNR of the WFS is significantly different from that of the imaging camera for the polarized beam splitter energy splitting scheme. Therefore, the waveband-splitting method is more suitable for an open-loop LC AOS. An adaptive correction experiment is also performed on a 1.2-meter telescope. A star with a visual magnitude of 4.45 is observed and corrected and an angular resolution ability of 0.31″ is achieved. A double star with a combined visual magnitude of 4.3 is observed as well, and its two components are resolved after correction. The results indicate that the proposed method can significantly improve the detection capability of an open-loop LC AOS.

Liquid crystal Janus emulsion droplets: preparation, tumbling, and swimming.

PubMed

Jeong, Joonwoo; Gross, Adam; Wei, Wei-Shao; Tu, Fuquan; Lee, Daeyeon; Collings, Peter J; Yodh, A G

2015-09-14

This study introduces liquid crystal (LC) Janus droplets. We describe a process for the preparation of these droplets, which consist of nematic LC and polymer compartments. The process employs solvent-induced phase separation in emulsion droplets generated by microfluidics. The droplet morphology was systematically investigated and demonstrated to be sensitive to the surfactant concentration in the background phase, the compartment volume ratio, and the possible coalescence of multiple Janus droplets. Interestingly, the combination of a polymer and an anisotropic LC introduces new functionalities into Janus droplets, and these properties lead to unusual dynamical behaviors. The different densities and solubilities of the two compartments produce gravity-induced alignment, tumbling, and directional self-propelled motion of Janus droplets. LC Janus droplets with remarkable optical properties and dynamical behaviors thus offer new avenues for applications of Janus colloids and active soft matter.

A Guideline to Univariate Statistical Analysis for LC/MS-Based Untargeted Metabolomics-Derived Data

PubMed Central

Vinaixa, Maria; Samino, Sara; Saez, Isabel; Duran, Jordi; Guinovart, Joan J.; Yanes, Oscar

2012-01-01

Several metabolomic software programs provide methods for peak picking, retention time alignment and quantification of metabolite features in LC/MS-based metabolomics. Statistical analysis, however, is needed in order to discover those features significantly altered between samples. By comparing the retention time and MS/MS data of a model compound to that from the altered feature of interest in the research sample, metabolites can be then unequivocally identified. This paper reports on a comprehensive overview of a workflow for statistical analysis to rank relevant metabolite features that will be selected for further MS/MS experiments. We focus on univariate data analysis applied in parallel on all detected features. Characteristics and challenges of this analysis are discussed and illustrated using four different real LC/MS untargeted metabolomic datasets. We demonstrate the influence of considering or violating mathematical assumptions on which univariate statistical test rely, using high-dimensional LC/MS datasets. Issues in data analysis such as determination of sample size, analytical variation, assumption of normality and homocedasticity, or correction for multiple testing are discussed and illustrated in the context of our four untargeted LC/MS working examples. PMID:24957762

A Guideline to Univariate Statistical Analysis for LC/MS-Based Untargeted Metabolomics-Derived Data.

PubMed

Vinaixa, Maria; Samino, Sara; Saez, Isabel; Duran, Jordi; Guinovart, Joan J; Yanes, Oscar

2012-10-18

Several metabolomic software programs provide methods for peak picking, retention time alignment and quantification of metabolite features in LC/MS-based metabolomics. Statistical analysis, however, is needed in order to discover those features significantly altered between samples. By comparing the retention time and MS/MS data of a model compound to that from the altered feature of interest in the research sample, metabolites can be then unequivocally identified. This paper reports on a comprehensive overview of a workflow for statistical analysis to rank relevant metabolite features that will be selected for further MS/MS experiments. We focus on univariate data analysis applied in parallel on all detected features. Characteristics and challenges of this analysis are discussed and illustrated using four different real LC/MS untargeted metabolomic datasets. We demonstrate the influence of considering or violating mathematical assumptions on which univariate statistical test rely, using high-dimensional LC/MS datasets. Issues in data analysis such as determination of sample size, analytical variation, assumption of normality and homocedasticity, or correction for multiple testing are discussed and illustrated in the context of our four untargeted LC/MS working examples.

A Comprehensive Two-Dimensional Retention Time Alignment Algorithm To Enhance Chemometric Analysis of Comprehensive Two-Dimensional Separation Data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pierce, Karisa M.; Wood, Lianna F.; Wright, Bob W.

2005-12-01

A comprehensive two-dimensional (2D) retention time alignment algorithm was developed using a novel indexing scheme. The algorithm is termed comprehensive because it functions to correct the entire chromatogram in both dimensions and it preserves the separation information in both dimensions. Although the algorithm is demonstrated by correcting comprehensive two-dimensional gas chromatography (GC x GC) data, the algorithm is designed to correct shifting in all forms of 2D separations, such as LC x LC, LC x CE, CE x CE, and LC x GC. This 2D alignment algorithm was applied to three different data sets composed of replicate GC x GCmore » separations of (1) three 22-component control mixtures, (2) three gasoline samples, and (3) three diesel samples. The three data sets were collected using slightly different temperature or pressure programs to engender significant retention time shifting in the raw data and then demonstrate subsequent corrections of that shifting upon comprehensive 2D alignment of the data sets. Thirty 12-min GC x GC separations from three 22-component control mixtures were used to evaluate the 2D alignment performance (10 runs/mixture). The average standard deviation of the first column retention time improved 5-fold from 0.020 min (before alignment) to 0.004 min (after alignment). Concurrently, the average standard deviation of second column retention time improved 4-fold from 3.5 ms (before alignment) to 0.8 ms (after alignment). Alignment of the 30 control mixture chromatograms took 20 min. The quantitative integrity of the GC x GC data following 2D alignment was also investigated. The mean integrated signal was determined for all components in the three 22-component mixtures for all 30 replicates. The average percent difference in the integrated signal for each component before and after alignment was 2.6%. Singular value decomposition (SVD) was applied to the 22-component control mixture data before and after alignment to show the restoration of trilinearity to the data, since trilinearity benefits chemometric analysis. By applying comprehensive 2D retention time alignment to all three data sets (control mixtures, gasoline samples, and diesel samples), classification by principal component analysis (PCA) substantially improved, resulting in 100% accurate scores clustering.« less

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules.

PubMed

Jacquemin, Denis; Wathelet, Valérie; Perpète, Eric A; Adamo, Carlo

2009-09-08

Extensive Time-Dependent Density Functional Theory (TD-DFT) calculations have been carried out in order to obtain a statistically meaningful analysis of the merits of a large number of functionals. To reach this goal, a very extended set of molecules (∼500 compounds, >700 excited states) covering a broad range of (bio)organic molecules and dyes have been investigated. Likewise, 29 functionals including LDA, GGA, meta-GGA, global hybrids, and long-range-corrected hybrids have been considered. Comparisons with both theoretical references and experimental measurements have been carried out. On average, the functionals providing the best match with reference data are, one the one hand, global hybrids containing between 22% and 25% of exact exchange (X3LYP, B98, PBE0, and mPW1PW91) and, on the other hand, a long-range-corrected hybrid with a less-rapidly increasing HF ratio, namely LC-ωPBE(20). Pure functionals tend to be less consistent, whereas functionals incorporating a larger fraction of exact exchange tend to underestimate significantly the transition energies. For most treated cases, the M05 and CAM-B3LYP schemes deliver fairly small deviations but do not outperform standard hybrids such as X3LYP or PBE0, at least within the vertical approximation. With the optimal functionals, one obtains mean absolute deviations smaller than 0.25 eV, though the errors significantly depend on the subset of molecules or states considered. As an illustration, PBE0 and LC-ωPBE(20) provide a mean absolute error of only 0.14 eV for the 228 states related to neutral organic dyes but are completely off target for cyanine-like derivatives. On the basis of comparisons with theoretical estimates, it also turned out that CC2 and TD-DFT errors are of the same order of magnitude, once the above-mentioned hybrids are selected.

Brain white matter development is associated with a human-specific haplotype increasing the synthesis of long chain fatty acids.

PubMed

Peters, Bart D; Voineskos, Aristotle N; Szeszko, Philip R; Lett, Tristram A; DeRosse, Pamela; Guha, Saurav; Karlsgodt, Katherine H; Ikuta, Toshikazu; Felsky, Daniel; John, Majnu; Rotenberg, David J; Kennedy, James L; Lencz, Todd; Malhotra, Anil K

2014-04-30

The genetic and molecular pathways driving human brain white matter (WM) development are only beginning to be discovered. Long chain polyunsaturated fatty acids (LC-PUFAs) have been implicated in myelination in animal models and humans. The biosynthesis of LC-PUFAs is regulated by the fatty acid desaturase (FADS) genes, of which a human-specific haplotype is strongly associated with ω-3 and ω-6 LC-PUFA concentrations in blood. To investigate the relationship between LC-PUFA synthesis and human brain WM development, we examined whether this FADS haplotype is associated with age-related WM differences across the life span in healthy individuals 9-86 years of age (n = 207). Diffusion tensor imaging was performed to measure fractional anisotropy (FA), a putative measure of myelination, of the cerebral WM tracts. FADS haplotype status was determined with a single nucleotide polymorphism (rs174583) that tags this haplotype. Overall, normal age-related WM differences were observed, including higher FA values in early adulthood compared with childhood, followed by lower FA values across older age ranges. However, individuals homozygous for the minor allele (associated with lower LC-PUFA concentrations) did not display these normal age-related WM differences (significant age × genotype interactions, p(corrected) < 0.05). These findings suggest that LC-PUFAs are involved in human brain WM development from childhood into adulthood. This haplotype and LC-PUFAs may play a role in myelin-related disorders of neurodevelopmental origin.

Improved correlation between CT emphysema quantification and pulmonary function test by density correction of volumetric CT data based on air and aortic density.

PubMed

Kim, Song Soo; Seo, Joon Beom; Kim, Namkug; Chae, Eun Jin; Lee, Young Kyung; Oh, Yeon Mok; Lee, Sang Do

2014-01-01

To determine the improvement of emphysema quantification with density correction and to determine the optimal site to use for air density correction on volumetric computed tomography (CT). Seventy-eight CT scans of COPD patients (GOLD II-IV, smoking history 39.2±25.3 pack-years) were obtained from several single-vendor 16-MDCT scanners. After density measurement of aorta, tracheal- and external air, volumetric CT density correction was conducted (two reference values: air, -1,000 HU/blood, +50 HU). Using in-house software, emphysema index (EI) and mean lung density (MLD) were calculated. Differences in air densities, MLD and EI prior to and after density correction were evaluated (paired t-test). Correlation between those parameters and FEV1 and FEV1/FVC were compared (age- and sex adjusted partial correlation analysis). Measured densities (HU) of tracheal- and external air differed significantly (-990 ± 14, -1016 ± 9, P<0.001). MLD and EI on original CT data, after density correction using tracheal- and external air also differed significantly (MLD: -874.9 ± 27.6 vs. -882.3 ± 24.9 vs. -860.5 ± 26.6; EI: 16.8 ± 13.4 vs. 21.1 ± 14.5 vs. 9.7 ± 10.5, respectively, P<0.001). The correlation coefficients between CT quantification indices and FEV1, and FEV1/FVC increased after density correction. The tracheal air correction showed better results than the external air correction. Density correction of volumetric CT data can improve correlations of emphysema quantification and PFT. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

Reduction of Solvent Effect in Reverse Phase Gradient Elution LC-ICP-MS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sullivan, Patrick Allen

2005-12-17

Quantification in liquid chromatography (LC) is becoming very important as more researchers are using LC, not as an analytical tool itself, but as a sample introduction system for other analytical instruments. The ability of LC instrumentation to quickly separate a wide variety of compounds makes it ideal for analysis of complex mixtures. For elemental speciation, LC is joined with inductively coupled plasma mass spectrometry (ICP-MS) to separate and detect metal-containing, organic compounds in complex mixtures, such as biological samples. Often, the solvent gradients required to perform complex separations will cause matrix effects within the plasma. This limits the sensitivity ofmore » the ICP-MS and the quantification methods available for use in such analyses. Traditionally, isotope dilution has been the method of choice for LC-ICP-MS quantification. The use of naturally abundant isotopes of a single element in quantification corrects for most of the effects that LC solvent gradients produce within the plasma. However, not all elements of interest in speciation studies have multiple naturally occurring isotopes; and polyatomic interferences for a given isotope can develop within the plasma, depending on the solvent matrix. This is the case for reverse phase LC separations, where increasing amounts of organic solvent are required. For such separations, an alternative to isotope dilution for quantification would be is needed. To this end, a new method was developed using the Apex-Q desolvation system (ESI, Omaha, NE) to couple LC instrumentation with an ICP-MS device. The desolvation power of the system allowed greater concentrations of methanol to be introduced to the plasma prior to destabilization than with direct methanol injection into the plasma. Studies were performed, using simulated and actual linear methanol gradients, to find analyte-internal standard (AIS) pairs whose ratio remains consistent (deviations {+-} 10%) over methanol concentration ranges of 5%-35% (simulated) and 8%-32% (actual). Quadrupole (low resolution) and sector field (high resolution) ICP-MS instrumentation were utilized in these studies. Once an AIS pair is determined, quantification studies can be performed. First, an analysis is performed by adding both elements of the AIS pair post-column while performing the gradient elution without sample injection. A comparison of the ratio of the measured intensities to the atomic ratio of the two standards is used to determine a correction factor that can be used to account for the matrix effects caused by the mobile phase. Then, organic and/or biological molecules containing one of the two elements in the AIS pair are injected into the LC column. A gradient method is used to vary the methanol-water mixture in the mobile phase and to separate out the compounds in a given sample. A standard solution of the second ion in the AIS pair is added continuously post-column. By comparing the ratio of the measured intensities to the atomic ratio of the eluting compound and internal standard, the concentration of the injected compound can be determined.« less

Kennedy Space Center (KSC) Launch Complex 39 (LC-39) Gaseous Hydrogen (GH2) Vent Arm Behavior Prediction Model Review Technical Assessment Report

NASA Technical Reports Server (NTRS)

Wilson, Timmy R.; Beech, Geoffrey; Johnston, Ian

2009-01-01

The NESC Assessment Team reviewed a computer simulation of the LC-39 External Tank (ET) GH2 Vent Umbilical system developed by United Space Alliance (USA) for the Space Shuttle Program (SSP) and designated KSC Analytical Tool ID 451 (KSC AT-451). The team verified that the vent arm kinematics were correctly modeled, but noted that there were relevant system sensitivities. Also, the structural stiffness used in the math model varied somewhat from the analytic calculations. Results of the NESC assessment were communicated to the model developers.

Rayleigh Scattering Measurements Using a Tunable Liquid Crystal Fabry-Perot Interferometer

NASA Technical Reports Server (NTRS)

Mielke-Fagan, Amy F.; Clem, Michelle M.; Elam, Kristie A.

2010-01-01

Spectroscopic Rayleigh scattering is an established flow diagnostic that has the ability to provide simultaneous density, velocity, and temperature measurements. The Fabry-Perot interferometer or etalon is a commonly employed instrument for resolving the spectrum of molecular Rayleigh scattered light for the purpose of evaluating these flow properties. This paper investigates the use of a tunable liquid crystal (LC) Fabry-Perot etalon in Rayleigh scattering experiments at NASA Glenn Research Center. The LC etalon provides a robust interferometry system that can be tuned rapidly by adjusting the voltage applied to the liquid crystal interface. Tuning the interferometer is often necessary to control the physical locations of the concentric interference fringes when Rayleigh light is imaged through the LC etalon. The LC etalon diagnostic system was tested in a 1-cm diameter nozzle flow in two different scattering configurations to evaluate its usefulness for Rayleigh measurements compared to a traditional non-tunable fused silica Fabry-Perot etalon.

Effect of purified fractions from cell culture supernate of high-density pre-B acute lymphoblastic leukemia cells (ALL3) on the growth of ALL3 cells at low density.

PubMed

Patel, Sapan J; Darie, Costel C; Clarkson, Bayard D

2017-02-01

The mechanisms underlying the aberrant growth and interactions between cells are not understood very well. The pre-B acute lymphoblastic leukemia cells directly obtained from an adult patient grow very poorly or do not grow at all at low density (LD), but grow better at high starting cell density (HD). We found that the LD ALL3 cells can be stimulated to grow in the presence of diffusible, soluble factors secreted by ALL3 cells themselves growing at high starting cell density. We then developed a biochemical purification procedure that allowed us to purify the factor(s) with stimulatory activity and analyzed them by nanoliquid chromatography-tandem mass spectrometry (nanoLC-MS/MS). Using nanoLC-MS/MS we have identified several proteins which were further processed using various bioinformatics tools. This resulted in eight protein candidates which might be responsible for the growth activity on non-growing LD ALL3 cells and their involvement in the stimulatory activity are discussed. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Comparison of optotypes of Amsterdam Picture Chart with those of Tumbling-E, LEA symbols, ETDRS, and Landolt-C in non-amblyopic and amblyopic patients.

PubMed

Engin, O; Despriet, D D G; van der Meulen-Schot, H M; Romers, A; Slot, X; Sang, M Tjon Fo; Fronius, M; Kelderman, H; Simonsz, H J

2014-12-01

To compare optotypes of the Amsterdam Picture Chart (APK) with those of Landolt-C (LC), Tumbling-E (TE), ETDRS and LEA symbols (LEA), to assess their reliability in measuring visual acuity (VA). We recruited healthy controls with equal VA and amblyopes with ≥2 LogMAR lines interocular difference. New logarithmic charts were developed with LC, TE, ETDRS, LEA, and APK with identical size and spacing (four optotypes) between optotypes. Charts were randomly presented at 5 m under DIN EN ISO 8596 and 8597 conditions. VA was measured with LC (LC-VA), TE, ETDRS, LEA, and APK, using six out of ten optotypes answered correctly as threshold. In 100 controls aged 17-31, LC-VA was -0.207 ± SD 0.089 LogMAR. Visual acuity measured with TE differed from LC-VA by 0.021 (positive value meaning less recognizable), with ETDRS 0.012, with Lea 0.054, and with APK 0.117. In 46 amblyopic eyes with LC-VA <0.5 LogMAR, the difference was for TE 0.017, for ETDRS 0.017, for LEA 0.089, and for APK 0.213. In 13 amblyopic eyes with LC-VA ≥0.5 LogMAR, the difference was for TE 0.122, ETDRS 0.047, LEA 0.057, and APK 0.019. APK optotypes had a lower percentage of passed subjects at each LogMAR line compared to Landolt-C. The 11 APK optotypes had different thresholds. Small APK optotypes were recognized worse than all other optotypes, probably because of their thinner lines. Large APK optotypes were recognized relatively well, possibly reflecting recognition acuity. Differences between the thresholds of the 11 APK optotypes reduced its sensitivity further.

The modified unified interaction model: incorporation of dose-dependent localised recombination.

PubMed

Lavon, A; Eliyahu, I; Oster, L; Horowitz, Y S

2015-02-01

The unified interaction model (UNIM) was developed to simulate thermoluminescence (TL) linear/supralinear dose-response and the dependence of the supralinearity on ionisation density, i.e. particle type and energy. Before the development of the UNIM, this behaviour had eluded all types of TL modelling including conduction band/valence band (CB/VB) kinetic models. The dependence of the supralinearity on photon energy was explained in the UNIM as due to the increasing role of geminate (localised recombination) with decreasing photon/electron energy. Recently, the Ben Gurion University group has incorporated the concept of trapping centre/luminescent centre (TC/LC) spatially correlated complexes and localised/delocalised recombination into the CB/VB kinetic modelling of the LiF:Mg,Ti system. Track structure considerations are used to describe the relative population of the TC/LC complexes by an electron-hole or by an electron-only as a function of both photon/electron energy and dose. The latter dependence was not included in the original UNIM formulation, a significant over-simplification that is herein corrected. The modified version, the M-UNIM, is then applied to the simulation of the linear/supralinear dose-response characteristics of composite peak 5 in the TL glow curve of LiF:Mg,Ti at two representative average photon/electron energies of 500 and 8 keV. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Regulation of the clock gene expression in human adipose tissue by weight loss.

PubMed

Pivovarova, O; Gögebakan, Ö; Sucher, S; Groth, J; Murahovschi, V; Kessler, K; Osterhoff, M; Rudovich, N; Kramer, A; Pfeiffer, A F H

2016-06-01

The circadian clock coordinates numerous metabolic processes to adapt physiological responses to light-dark and feeding regimens and is itself regulated by metabolic cues. The implication of the circadian clock in the regulation of energy balance and body weight is widely studied in rodents but not in humans. Here we investigated (1) whether the expression of clock genes in human adipose tissue is changed by weight loss and (2) whether these alterations are associated with metabolic parameters. Subcutaneous adipose tissue (SAT) samples were collected before and after 8 weeks of weight loss on an 800 kcal per day hypocaloric diet (plus 200 g per day vegetables) at the same time of the day. Fifty overweight subjects who lost at least 8% weight after 8 weeks were selected for the study. The expression of 10 clock genes and key metabolic and inflammatory genes in adipose tissue was determined by quantitative real-time PCR. The expression of core clock genes PER2 and NR1D1 was increased after the weight loss. Correlations of PERIOD expression with body mass index (BMI) and serum total, high-density lipoprotein and low-density lipoprotein (LDL) cholesterol levels and of NR1D1 expression with total and LDL cholesterol were found that became non-significant after correction for multiple testing. Clock gene expression levels and their weight loss-induced changes tightly correlated with each other and with genes involved in fat metabolism (FASN, CPT1A, LPL, PPARG, PGC1A, ADIPOQ), energy metabolism (SIRT1), autophagy (LC3A, LC3B) and inflammatory response (NFKB1, NFKBIA, NLRP3, EMR1). Clock gene expression in human SAT is regulated by body weight changes and associated with BMI, serum cholesterol levels and the expression of metabolic and inflammatory genes. Our data confirm the tight crosstalk between molecular clock and metabolic and inflammatory pathways involved in adapting adipose tissue metabolism to changes of the energy intake in humans.

The effects of isotope-labeled analogs on the LC-IDMS measurement by comparison of ESI responses and matrix effect of melamine, 13C3-melamine, 13C3+15N3-melamine, and 15N3-melamine.

PubMed

Li, Xiu Qin; Zhang, Qing He; Yang, Zong; Li, Hong Mei; Huang, Dong Feng

2017-05-01

In this paper, the effect of isotope-labeled analogs on the liquid chromatography-isotope dilution mass spectrometry (LC-IDMS) measurement was evaluated based on the comparison research of electrospray ionization responses (ESI) and matrix effect of melamine, 13 C 3 -melamine, 13 C 3 + 15 N 3 -melamine, and 15 N 3 -melamine. The isotope-labeled melamines had similar ionization efficiency with melamine in the electrospray ionization source, but the intensity of corresponding quantitative fragment ions had distinctive differences. Based on the density functional theory at the B3LYP/6-311+G** level, this phenomenon was explained very well. The rare cleavage pathways of melamine, which just could be exactly identified by 15 N-labeled melamines, resulted in the difference of quantitative fragment ions between 15 N-labeled melamines and melamine. The interaction of ESI response between melamine and isotope-labeled melamines was investigated using MRM monitor mode. 15 N-labeled melamine had significant ion inter-suppression effect on melamine, while 13 C-labeled melamine had little influence on melamine. Finally, the influence of different isotope-labeled melamines on the LC-IDMS result was evaluated using the IDMS correction factor (θ). Taking the determination of melamine in milk powder as an example, the matrix effects of different isotope-labeled melamines and melamine had notable difference and the impact of this difference on the measurement results depended on the concentrations of analyte and matrix solution. It was worth noting that 15 N 3 -melamine exhibited significant ion suppression to melamine in matrix solution. The deviation of the results from IDMS method might reach 59% using 15 N 3 -melamine as internal standard in special matrix solution. Graphical Abstract The comparison of ESI responses of melamine, 13 C 3 -melamine, 13 C 3 + 15 N 3 -melamine and 15 N 3 -melamine.

Omega-3 fatty acids are inversely related to callous and unemotional traits in adolescent boys with attention deficit hyperactivity disorder.

PubMed

Gow, Rachel V; Vallee-Tourangeau, Frederic; Crawford, Michael Angus; Taylor, Eric; Ghebremeskel, Kebreab; Bueno, Allain A; Hibbeln, Joseph R; Sumich, Alexander; Rubia, Katya

2013-06-01

A number of research studies have reported abnormal plasma fatty acid profiles in children with ADHD along with some benefit of n-3 to symptoms of ADHD. However, it is currently unclear whether (lower) long chain-polyunsaturated fatty acids (LC-PUFAs) are related to ADHD pathology or to associated behaviours. The aim of this study was to test whether (1) ADHD children have abnormal plasma LC-PUFA levels and (2) ADHD symptoms and associated behaviours are correlated with LC-PUFA levels. Seventy-two, male children with (n=29) and without a clinical diagnosis of ADHD (n=43) were compared in their plasma levels of LC-PUFA. Plasma DHA was higher in the control group prior to statistical correction. Callous-unemotional (CU) traits were found to be significantly negatively related to both eicosapentaenoic acid (EPA), and total omega-3 in the ADHD group. The findings unveil for the first time that CU and anti-social traits in ADHD are associated with lower omega-3 levels. Copyright © 2013 Elsevier Ltd. All rights reserved.

Increase in the dosage amount of vitamin D3 preparations by switching from calcium carbonate to lanthanum carbonate.

PubMed

Hyodo, Toru; Kawakami, Junko; Mikami, Noriko; Wakai, Haruki; Ishii, Daisuke; Yoshida, Kazunari; Iwamura, Masatsugu; Hida, Miho; Kurata, Yasuhisa

2014-06-01

It is widely known that dialysis patients who are administered vitamin D preparations have a better prognosis than patients who are not. In this study, of 22 patients on maintenance dialysis who had been administered calcium (Ca) carbonate in our hospital, we investigated the dosage amount of vitamin D3 preparations after the phosphorus (P) binder was switched from Ca carbonate to the newly developed lanthanum carbonate (LC). After completely switching to LC, the dosage amount of oral vitamin D3 preparation (alfacalcidol equivalent) was significantly increased from 0.094 μg/day to 0.375 μg/day (P = 0.0090). No significant changes were observed in the values of serum corrected Ca, alkaline phosphatase, intact parathyroid hormone and P after switching. The administration of LC enabled complete cessation of the administration of Ca carbonate preparations, and increased the dosage amount of vitamin D3 preparations. Therefore, LC may be a useful P binder to improve patient prognosis. © 2014 The Authors. Therapeutic Apheresis and Dialysis © 2014 International Society for Apheresis.

Xiao Yao San Improves Depressive-Like Behaviors in Rats with Chronic Immobilization Stress through Modulation of Locus Coeruleus-Norepinephrine System.

PubMed

Ding, Xiu-Fang; Zhao, Xiao-Hua; Tao, Yang; Zhong, Wei-Chao; Fan, Qin; Diao, Jian-Xin; Liu, Yuan-Liang; Chen, Yu-Yao; Chen, Jia-Xu; Lv, Zhi-Ping

2014-01-01

Most research focuses on the hypothalamic-pituitary-adrenal (HPA) axis, hypothalamus-pituitary-thyroid (HPT) axis, and hypothalamus-pituitary-gonadal (HPGA) axis systems of abnormalities of emotions and behaviors induced by stress, while no studies of Chinese herbal medicine such as Xiao Yao San (XYS) on the mechanisms of locus coeruleus-norepinephrine (LC-NE) system have been reported. Therefore, experiments were carried out to observe mechanism of LC-NE system in response to chronic immobilization stress (CIS) and explore the antidepressant effect of XYS. Rat model was established by CIS. LC morphology in rat was conducted. The serum norepinephrine (NE) concentrations and NE biosynthesis such as tyrosine hydroxylase (TH), dopamine-β-hydroxylase (DBH), and corticotrophin-releasing-factor (CRF) in LC were determined. Results showed that there were no discernible alterations in LC in rats. The serum NE concentrations, positive neurons, mean optical density (MOD), and protein levels of TH, DBH, and CRF in model group were significantly increased compared to the control group. But XYS-treated group displayed a significantly decreased in NE levels and expressions of TH, DBH, and CRF compared to the model group. In conclusion, CIS can activate LC-NE system to release NE and then result in a significant decrease in rats. XYS treatment can effectively improve depressive-like behaviors in rats through inhibition of LC-NE neurons activity.

Xiao Yao San Improves Depressive-Like Behaviors in Rats with Chronic Immobilization Stress through Modulation of Locus Coeruleus-Norepinephrine System

PubMed Central

Ding, Xiu-Fang; Zhao, Xiao-Hua; Tao, Yang; Zhong, Wei-Chao; Fan, Qin; Diao, Jian-Xin; Liu, Yuan-Liang; Chen, Yu-Yao; Chen, Jia-Xu; Lv, Zhi-Ping

2014-01-01

Most research focuses on the hypothalamic-pituitary-adrenal (HPA) axis, hypothalamus-pituitary-thyroid (HPT) axis, and hypothalamus-pituitary-gonadal (HPGA) axis systems of abnormalities of emotions and behaviors induced by stress, while no studies of Chinese herbal medicine such as Xiao Yao San (XYS) on the mechanisms of locus coeruleus-norepinephrine (LC-NE) system have been reported. Therefore, experiments were carried out to observe mechanism of LC-NE system in response to chronic immobilization stress (CIS) and explore the antidepressant effect of XYS. Rat model was established by CIS. LC morphology in rat was conducted. The serum norepinephrine (NE) concentrations and NE biosynthesis such as tyrosine hydroxylase (TH), dopamine-β-hydroxylase (DBH), and corticotrophin-releasing-factor (CRF) in LC were determined. Results showed that there were no discernible alterations in LC in rats. The serum NE concentrations, positive neurons, mean optical density (MOD), and protein levels of TH, DBH, and CRF in model group were significantly increased compared to the control group. But XYS-treated group displayed a significantly decreased in NE levels and expressions of TH, DBH, and CRF compared to the model group. In conclusion, CIS can activate LC-NE system to release NE and then result in a significant decrease in rats. XYS treatment can effectively improve depressive-like behaviors in rats through inhibition of LC-NE neurons activity. PMID:25610478

Upscaling gas permeability in tight-gas sandstones

NASA Astrophysics Data System (ADS)

Ghanbarian, B.; Torres-Verdin, C.; Lake, L. W.; Marder, M. P.

2017-12-01

Klinkenberg-corrected gas permeability (k) estimation in tight-gas sandstones is essential for gas exploration and production in low-permeability porous rocks. Most models for estimating k are a function of porosity (ϕ), tortuosity (τ), pore shape factor (s) and a characteristic length scale (lc). Estimation of the latter, however, has been the subject of debate in the literature. Here we invoke two different upscaling approaches from statistical physics: (1) the EMA and (2) critical path analysis (CPA) to estimate lc from pore throat-size distribution derived from mercury intrusion capillary pressure (MICP) curve. τ is approximated from: (1) concepts of percolation theory and (2) formation resistivity factor measurements (F = τ/ϕ). We then estimate k of eighteen tight-gas sandstones from lc, τ, and ϕ by assuming two different pore shapes: cylindrical and slit-shaped. Comparison with Klinkenberg-corrected k measurements showed that τ was estimated more accurately from F measurements than from percolation theory. Generally speaking, our results implied that the EMA estimated k within a factor of two of the measurements and more precisely than CPA. We further found that the assumption of cylindrical pores yielded more accurate k estimates when τ was estimated from concepts of percolation theory than the assumption of slit-shaped pores. However, the EMA with slit-shaped pores estimated k more precisely than that with cylindrical pores when τ was estimated from F measurements.

40 CFR 1065.690 - Buoyancy correction for PM sample media.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Buoyancy correction for PM sample media. (a) General. Correct PM sample media for their buoyancy in air if you weigh them on a balance. The buoyancy correction depends on the sample media density, the density of air, and the density of the calibration weight used to calibrate the balance. The buoyancy...

Very heavy MSSM higgs-bosson production at the linear collider

NASA Astrophysics Data System (ADS)

Hahn, T.; Heinemeyer, S.; Weiglein, G.

2003-03-01

In the Minimal Supersymmetric Standard Model (MSSM) we present the corrections to the heavy neutral CP-even Higgs-boson production in the WW-fusion and Higgs-strahlung channel, e +e - → overlinevv H , taking into account all O(α) corrections arising from loops of fermions and sfermions. While the H boson shows decoupling behavior at the tree-level, we find non-negligible loop corrections that can enhance the cross section considerably. At a center-of-mass energy of √ s = 1000 GeV, masses of up to MH ⪅ 750 GeV are accessible at the LC in favorable regions of the MSSM parameter space.

Insecticide toxicity to oriental fruit fly Bactrocera dorsalis (Diptera: Tephritidae) is influenced by environmental factors.

PubMed

Lin, Yuying; Jin, Tao; Zeng, Ling; Lu, Yongyue

2013-02-01

In this study, we investigated the effects of environmental factors (temperature, dose, dietary source, and feeding density) on the insecticide tolerance of Bactrocera dorsalis (Hendel) (Diptera: Tephritidae). The results indicated that the toxicities of trichlorphon and abamectin to B. dorsalis increased with an increase in temperature. At 15-35 degrees C, the toxicity of beta-cypermethrin decreased with an increase in temperature at low doses (0.82 and 1.86 mg/L), but was similar at a high dose (4.18 mg/L). These results demonstrated that the temperature coefficient of beta-cypermethrin was related to both temperature and dosage. The insecticide sensitivity of B. dorsalis reared on different dietary sources was significantly different. Trichlorphon sensitivity of B. dorsalis fed on banana was the highest with an LC50 of 1.61 mg/L, followed by on apple, carambola, semiartificial diet, pear, mango, guava, orange, and papaya. With an increasing feeding density, the sensitivity of B. dorsalis adults to trichlorphon increased, while the sensitivities of B. dorsalis adults to abamectin and beta-cypermethrin decreased. The differences between LC50 values of insects reared at densities of 10 and 13 eggs/g of semiartificial diet to trichlorphon, abamectin and beta-cypermethrin were not significant. This result suggested that representative toxicity could be obtained by using adults developed at a feeding density between 10-13 eggs/g of semiartificial diet. Adult body weight was positively correlated with the LC50 value of trichlorphon, but was negatively correlated with the toxicities of abamectin and beta-cypermethrin. These results suggested that the effects of adult body weight on the toxicity of insecticides were different among different chemicals.

Confocal microscopy of epithelial and langerhans cells of the cornea in patients using travoprost drops containing two different preservatives.

PubMed

Marsovszky, László; Resch, Miklós D; Visontai, Zsuzsanna; Németh, János

2014-07-01

The recently developed confocal cornea microscopy offers the opportunity to examine pathologies of the cornea and to gain insight into the activity of innate immunity. We aimed to investigate the corneal epithelial and Langerhans cell (LC) densities along with dry eye parameters in primary open-angle glaucoma (POAG) subjects, treated with either of two commercially available travoprost 0.004 % topical medications containing different preservatives. (1: benzalkonium chloride 0.015 % (TravBAK) and 2: polyquaternium-1 (PQ) 0.001 % (TravPQ). Consecutive case series of nineteen POAG patients on TravBAK (mean age: 64.8 ± 13.6 years), nineteen POAG patients on TravPQ (mean age: 66.8 ± 11.3 years) and nineteen age-matched healthy control subjects (63.8 ± 8.2 years). Ocular surface disease index (OSDI), lid parallel conjunctival folds (LIPCOF), Schirmer test (ST) and tear break up time (TBUT) were assessed, and then corneal epithelial and LC densities were investigated with confocal microscopy. Tear production was significantly reduced in both glaucoma patient groups compared to healthy individuals (p < 0.05). TBUT was significantly reduced and epithelial cell densities were significantly greater in patients treated with TravBAK compared to healthy individuals (p < 0.05 for all). LC densities were greater in both glaucoma groups compared to control subjects (p < 0.05 for all). Travoprost therapy may compromise ocular surface. The limited alertness of the corneal immune system found in patients with TravPQ can be considered as indicators of a less disturbed ocular surface and better controlled corneal homeostasis.

LC-MSsim – a simulation software for liquid chromatography mass spectrometry data

PubMed Central

Schulz-Trieglaff, Ole; Pfeifer, Nico; Gröpl, Clemens; Kohlbacher, Oliver; Reinert, Knut

2008-01-01

Background Mass Spectrometry coupled to Liquid Chromatography (LC-MS) is commonly used to analyze the protein content of biological samples in large scale studies. The data resulting from an LC-MS experiment is huge, highly complex and noisy. Accordingly, it has sparked new developments in Bioinformatics, especially in the fields of algorithm development, statistics and software engineering. In a quantitative label-free mass spectrometry experiment, crucial steps are the detection of peptide features in the mass spectra and the alignment of samples by correcting for shifts in retention time. At the moment, it is difficult to compare the plethora of algorithms for these tasks. So far, curated benchmark data exists only for peptide identification algorithms but no data that represents a ground truth for the evaluation of feature detection, alignment and filtering algorithms. Results We present LC-MSsim, a simulation software for LC-ESI-MS experiments. It simulates ESI spectra on the MS level. It reads a list of proteins from a FASTA file and digests the protein mixture using a user-defined enzyme. The software creates an LC-MS data set using a predictor for the retention time of the peptides and a model for peak shapes and elution profiles of the mass spectral peaks. Our software also offers the possibility to add contaminants, to change the background noise level and includes a model for the detectability of peptides in mass spectra. After the simulation, LC-MSsim writes the simulated data to mzData, a public XML format. The software also stores the positions (monoisotopic m/z and retention time) and ion counts of the simulated ions in separate files. Conclusion LC-MSsim generates simulated LC-MS data sets and incorporates models for peak shapes and contaminations. Algorithm developers can match the results of feature detection and alignment algorithms against the simulated ion lists and meaningful error rates can be computed. We anticipate that LC-MSsim will be useful to the wider community to perform benchmark studies and comparisons between computational tools. PMID:18842122

Primary care physicians' educational needs and learning preferences in end of life care: A focus group study in the UK.

PubMed

Selman, Lucy Ellen; Brighton, Lisa Jane; Robinson, Vicky; George, Rob; Khan, Shaheen A; Burman, Rachel; Koffman, Jonathan

2017-03-09

Primary care physicians (General Practitioners (GPs)) play a pivotal role in providing end of life care (EoLC). However, many lack confidence in this area, and the quality of EoLC by GPs can be problematic. Evidence regarding educational needs, learning preferences and the acceptability of evaluation methods is needed to inform the development and testing of EoLC education. This study therefore aimed to explore GPs' EoLC educational needs and preferences for learning and evaluation. A qualitative focus group study was conducted with qualified GPs and GP trainees in the UK. Audio recordings were transcribed and analysed thematically. Expert review of the coding frame and dual coding of transcripts maximised rigour. Twenty-eight GPs (10 fully qualified, 18 trainees) participated in five focus groups. Four major themes emerged: (1) why education is needed, (2) perceived educational needs, (3) learning preferences, and (4) evaluation preferences. EoLC was perceived as emotionally and clinically challenging. Educational needs included: identifying patients for palliative care; responsibilities and teamwork; out-of-hours care; having difficult conversations; symptom management; non-malignant conditions; and paediatric palliative care. Participants preferred learning through experience, working alongside specialist palliative care staff, and discussion of real cases, to didactic methods and e-learning. 360° appraisals and behavioural assessment using videoing or simulated interactions were considered problematic. Self-assessment questionnaires and patient and family outcome measures were acceptable, if used and interpreted correctly. GPs require education and support in EoLC, particularly the management of complex clinical care and counselling. GPs value mentoring, peer-support, and experiential learning alongside EoLC specialists over formal training.

Treatment of seafood processing wastewater using upflow microbial fuel cell for power generation and identification of bacterial community in anodic biofilm.

PubMed

Jayashree, C; Tamilarasan, K; Rajkumar, M; Arulazhagan, P; Yogalakshmi, K N; Srikanth, M; Banu, J Rajesh

2016-09-15

Tubular upflow microbial fuel cell (MFC) utilizing sea food processing wastewater was evaluated for wastewater treatment efficiency and power generation. At an organic loading rate (OLR) of 0.6 g d(-1), the MFC accomplished total and soluble chemical oxygen demand (COD) removal of 83 and 95%, respectively. A maximum power density of 105 mW m(-2) (2.21 W m(-3)) was achieved at an OLR of 2.57 g d(-1). The predominant bacterial communities of anode biofilm were identified as RB1A (LC035455), RB1B (LC035456), RB1C (LC035457) and RB1E (LC035458). All the four strains belonged to genera Stenotrophomonas. The results of the study reaffirms that the seafood processing wastewater can be treated in an upflow MFC for simultaneous power generation and wastewater treatment. Copyright © 2016 Elsevier Ltd. All rights reserved.

The effect of metal density in thoracic adolescent idiopathic scoliosis.

PubMed

Rushton, Paul R P; Elmalky, Mahmoud; Tikoo, Agnivesh; Basu, Saumyajit; Cole, Ashley A; Grevitt, Michael P

2016-10-01

Determine impact of metal density on curve correction and costs in thoracic adolescent idiopathic scoliosis (AIS). Ascertain if increased metal density is required for larger or stiffer curves. Multicentre retrospective case series of patients with Lenke 1-2 AIS treated with single-stage posterior only surgery using a standardized surgical technique; constructs using >80 % screws with variable metal density. All cases had >2-year follow up. Outcomes measures included coronal and sagittal radiographic outcomes, metal density (number of instrumented pedicles vs total available), fusion length and cost. 106 cases included 94 female. 78 Lenke 1. Mean age 14 years (9-26). Mean main thoracic (MT) Cobb angle 63° corrected to 22° (66 %). No significant correlations were present between metal density and: (a) coronal curve correction rates of the MT (r = 0.13, p = 0.19); (b) lumbar curve frontal correction (r = -0.15, p = 0.12); (c) correction index in MT curve (r = -0.10, p = 0.32); and (d) correction index in lumbar curve (r = 0.11, p = 0.28). Metal density was not correlated with change in thoracic kyphosis (r = 0.22, p = 0.04) or lumbosacral lordosis (r = 0.27, p = 0.01). Longer fusions were associated with greater loss of thoracic kyphosis (r = -0.31, p = 0.003). Groups differing by preoperative curve size and stiffness had comparable corrections with similar metal density. The pedicle screw cost represented 21-29 % of overall cost of inpatient treatment depending on metal density. Metal density affects cost but not the coronal and sagittal correction of thoracic AIS. Neither larger nor stiffer curves necessitate high metal density.

Native protein mapping and visualization of protein interactions in the area of human plasma high-density lipoprotein by combining nondenaturing micro 2DE and quantitative LC-MS/MS.

PubMed

Jin, Ya; Bu, Shujie; Zhang, Jun; Yuan, Qi; Manabe, Takashi; Tan, Wen

2014-07-01

A human plasma sample was subjected to nondenaturing micro 2DE and a gel area (5 mm × 18 mm) that includes high-density lipoprotein (HDL) was cut into 1 mm × 1 mm squares, then the proteins in the 90 gel pieces were analyzed by quantitative LC-MS/MS. Grid-cutting of the gel was employed to; (i) ensure the total analysis of the proteins in the area, (ii) standardize the conditions of analysis by LC-MS/MS, (iii) reconstruct the protein distribution patterns from the quantity data. Totally 154 proteins were assigned in the 90 gel pieces and the quantity distribution of each was reconstructed as a color density pattern (a native protein map). The map of apolipoprotein (Apo) A-I showed a wide apparent mass distribution characteristic to HDL and was compared with the maps of the other 153 proteins. Eleven proteins showed maps of wide distribution that overlapped with the map of Apo A-I, and all have been reported to be the components of HDL. Further, seven minor proteins associated with HDL were detected at the gel positions of high Apo A-I quantity. These results for the first time visualized the localization of HDL apolipoproteins on a nondenaturing 2DE gel and strongly suggested their interactions. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Comparative evaluation of tensile bond strength and microleakage of conventional glass ionomer cement, resin modified glass ionomer cement and compomer: An in vitro study.

PubMed

Rekha, C Vishnu; Varma, Balagopal; Jayanthi

2012-07-01

The purpose of this study was to evaluate and compare the tensile bond strength and microleakage of Fuji IX GP, Fuji II LC, and compoglass and to compare bond strength with degree of microleakage exhibited by the same materials. Occlusal surfaces of 96 noncarious primary teeth were ground perpendicular to long axis of the tooth. Preparations were distributed into three groups consisting of Fuji IX GP, Fuji II LC and Compoglass. Specimens were tested for tensile bond strength by mounting them on Instron Universal Testing Machine. Ninety-six primary molars were treated with Fuji IX GP, Fuji II LC, and compoglass on box-only prepared proximal surface. Samples were thermocycled, stained with dye, sectioned, and scored for microleakage under stereomicroscope. ANOVA and Bonferrani correction test were done for comparisons. Pearson Chi-square test and regression analysis were done to assess the association between the parameters. Compoglass showed highest tensile strength and Fuji II LC showed least microleakage. There was a significant difference between the three groups in tensile strength and microleakage levels. The correlation between tensile strength and microleakage level in each group showed that there was a significant negative correlation only in Group 3. Fuji II LC and compoglass can be advocated in primary teeth because of their superior physical properties when compared with Fuji IX GP.

Analytical and clinical performance of the new Fujirebio 25-OH vitamin D assay, a comparison with liquid chromatography-tandem mass spectrometry (LC-MS/MS) and three other automated assays.

PubMed

Saleh, Lanja; Mueller, Daniel; von Eckardstein, Arnold

2016-04-01

We evaluated the analytical and clinical performance of the new Lumipulse® G 25-OH vitamin D assay from Fujirebio, and compared it to a liquid chromatography-tandem mass spectrometry (LC-MS/MS) method and three other commercial automated assays. Total 25 hydroxy vitamin D (25(OH)D) levels were measured in 100 selected serum samples from our routine analysis with Fujirebio 25(OH)D assay. The results were compared with those obtained with LC-MS/MS and three other automated 25(OH)D assays (Abbott, Beckman, and Roche). The accuracy of each assay tested was evaluated against a Labquality reference serum panel for 25(OH)D (Ref!25OHD; University of Ghent). Intra- and inter-day imprecision of the Fujirebio 25(OH)D assay was <5%. Fujirebio 25(OH)D assay showed the highest correlation among the assays tested with the LC-MS/MS method (R=0.986). The mean relative bias obtained was -15.6% (Fujirebio), -12.7% (Beckman), -2.1% (Abbott) and 9.7% (Roche) as compared to LC-MS/MS. Comparison with the Labquality certified reference serum panel yielded a mean bias of -11.8% (Fujirebio), -14.1% (Beckman), 4.4% (Abbott) and 3.2% (Roche), respectively. Compared to LC-MS/MS, the sensitivity of different methods in detecting vitamin D insufficiency (<50 nmol/L) varied from 100% for the Fujirebio assay to 72.7% for Roche, and specificity ranged from 94.4% for Roche to 87.6% for Beckman. The Lumipulse G 25-OH vitamin D assay from Fujirebio demonstrated a good correlation with LC-MS/MS and some immunoassays. The performance of the assay is well-suited for routine 25(OH)D measurement in clinical serum samples. A correction for the observed negative bias vs. LC-MS/MS could be considered.

Insights into geometries, stabilities, electronic structures, reactivity descriptors, and magnetic properties of bimetallic Nim Cun-m (m = 1, 2; n = 3-13) clusters: Comparison with pure copper clusters.

PubMed

Singh, Raman K; Iwasa, Takeshi; Taketsugu, Tetsuya

2018-05-25

A long-range corrected density functional theory (LC-DFT) was applied to study the geometric structures, relative stabilities, electronic structures, reactivity descriptors and magnetic properties of the bimetallic NiCu n -1 and Ni 2 Cu n -2 (n = 3-13) clusters, obtained by doping one or two Ni atoms to the lowest energy structures of Cu n , followed by geometry optimizations. The optimized geometries revealed that the lowest energy structures of the NiCu n -1 and Ni 2 Cu n -2 clusters favor the Ni atom(s) situated at the most highly coordinated position of the host copper clusters. The averaged binding energy, the fragmentation energies and the second-order energy differences signified that the Ni doped clusters can continue to gain an energy during the growth process. The electronic structures revealed that the highest occupied molecular orbital and the lowest unoccupied molecular orbital energies of the LC-DFT are reliable and can be used to predict the vertical ionization potential and the vertical electron affinity of the systems. The reactivity descriptors such as the chemical potential, chemical hardness and electrophilic power, and the reactivity principle such as the minimum polarizability principle are operative for characterizing and rationalizing the electronic structures of these clusters. Moreover, doping of Ni atoms into the copper clusters carry most of the total spin magnetic moment. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Experimental testing of four correction algorithms for the forward scattering spectrometer probe

NASA Technical Reports Server (NTRS)

Hovenac, Edward A.; Oldenburg, John R.; Lock, James A.

1992-01-01

Three number density correction algorithms and one size distribution correction algorithm for the Forward Scattering Spectrometer Probe (FSSP) were compared with data taken by the Phase Doppler Particle Analyzer (PDPA) and an optical number density measuring instrument (NDMI). Of the three number density correction algorithms, the one that compared best to the PDPA and NDMI data was the algorithm developed by Baumgardner, Strapp, and Dye (1985). The algorithm that corrects sizing errors in the FSSP that was developed by Lock and Hovenac (1989) was shown to be within 25 percent of the Phase Doppler measurements at number densities as high as 3000/cc.

A novel algorithm for validating peptide identification from a shotgun proteomics search engine.

PubMed

Jian, Ling; Niu, Xinnan; Xia, Zhonghang; Samir, Parimal; Sumanasekera, Chiranthani; Mu, Zheng; Jennings, Jennifer L; Hoek, Kristen L; Allos, Tara; Howard, Leigh M; Edwards, Kathryn M; Weil, P Anthony; Link, Andrew J

2013-03-01

Liquid chromatography coupled with tandem mass spectrometry (LC-MS/MS) has revolutionized the proteomics analysis of complexes, cells, and tissues. In a typical proteomic analysis, the tandem mass spectra from a LC-MS/MS experiment are assigned to a peptide by a search engine that compares the experimental MS/MS peptide data to theoretical peptide sequences in a protein database. The peptide spectra matches are then used to infer a list of identified proteins in the original sample. However, the search engines often fail to distinguish between correct and incorrect peptides assignments. In this study, we designed and implemented a novel algorithm called De-Noise to reduce the number of incorrect peptide matches and maximize the number of correct peptides at a fixed false discovery rate using a minimal number of scoring outputs from the SEQUEST search engine. The novel algorithm uses a three-step process: data cleaning, data refining through a SVM-based decision function, and a final data refining step based on proteolytic peptide patterns. Using proteomics data generated on different types of mass spectrometers, we optimized the De-Noise algorithm on the basis of the resolution and mass accuracy of the mass spectrometer employed in the LC-MS/MS experiment. Our results demonstrate De-Noise improves peptide identification compared to other methods used to process the peptide sequence matches assigned by SEQUEST. Because De-Noise uses a limited number of scoring attributes, it can be easily implemented with other search engines.

Vagus nerve stimulation improves locomotion and neuronal populations in a model of Parkinson's disease.

PubMed

Farrand, Ariana Q; Helke, Kristi L; Gregory, Rebecca A; Gooz, Monika; Hinson, Vanessa K; Boger, Heather A

Parkinson's disease (PD) is a progressive, neurodegenerative disorder with no disease-modifying therapies, and symptomatic treatments are often limited by debilitating side effects. In PD, locus coeruleus noradrenergic (LC-NE) neurons degenerate prior to substantia nigra dopaminergic (SN-DA) neurons. Vagus nerve stimulation (VNS) activates LC neurons, and decreases pro-inflammatory markers, allowing improvement of LC targets, making it a potential PD therapeutic. To assess therapeutic potential of VNS in a PD model. To mimic the progression of PD degeneration, rats received a systemic injection of noradrenergic neurotoxin DSP-4, followed one week later by bilateral intrastriatal injection of dopaminergic neurotoxin 6-hydroxydopamine. At this time, a subset of rats also had vagus cuffs implanted. After eleven days, rats received a precise VNS regimen twice a day for ten days, and locomotion was measured during each afternoon session. Immediately following final stimulation, rats were euthanized, and left dorsal striatum, bilateral SN and LC were sectioned for immunohistochemical detection of monoaminergic neurons (tyrosine hydroxylase, TH), α-synuclein, astrocytes (GFAP) and microglia (Iba-1). VNS significantly increased locomotion of lesioned rats. VNS also resulted in increased expression of TH in striatum, SN, and LC; decreased SN α-synuclein expression; and decreased expression of glial markers in the SN and LC of lesioned rats. Additionally, saline-treated rats after VNS, had higher LC TH and lower SN Iba-1. Our findings of increased locomotion, beneficial effects on LC-NE and SN-DA neurons, decreased α-synuclein density in SN TH-positive neurons, and neuroinflammation suggest VNS has potential as a novel PD therapeutic. Copyright © 2017 Elsevier Inc. All rights reserved.

Oxygen transport as a structure probe for heterogeneous polymeric systems

NASA Astrophysics Data System (ADS)

Hu, Yushan

Although permeability of small molecules is often measured as an important performance property, deeper analysis of the transport characteristics provides insight into polymer structure, especially if used in combination with other characterization techniques. Transport of small gas molecules senses the permeable amorphous structure and probes the nature of free volume. This work focuses on oxygen transport, supplemented with other methods of physical analysis, as a probe for: (1) the nature of free volume and crystalline morphology in the crystallized glassy state, (2) the nature of free volume and hierarchical structure in liquid crystalline polymers, and (3) the role of dispersed polyamide phase geometry on oxygen barrier properties of poly(ethylene terephthalate) (PET)/polyamide blends. In the first part, the improvement in oxygen-barrier properties of glassy polyesters by crystallization was examined. Examples included poly(ethylene naphthalate) (PEN), and a copolymer based on PET in which 55 mol% terephthalate was replaced with 4,4'-bibenzoate. Explanation of the unexpectedly high solubility of crystallized PEN required a two-phase transport model consisting of an impermeable crystalline phase of constant density and a permeable amorphous phase of variable density. The resulting relationship between oxygen solubility and amorphous phase density was consistent with free volume concepts of gas sorption. In the second part, oxygen barrier properties of liquid crystalline (LC) polyesters based on poly(diethylene glycol 4,4'-bibenzoate) (PDEGBB) were studied. This study extended the 2-phase transport model for oxygen transport of non-LC crystalline polymers to a smectic LCP. It was possible to systematically vary the solid state structure of (PDEGBB) from LC glass to crystallized LC glass. The results were consistent with a liquid crystalline state intermediate between the permeable amorphous glass and the impermeable 3-dimensional crystal. In this interpretation, LC order naturally led to inherently low gas solubility. In the third part, improvement of gas-barrier properties of poly(ethylene terephthalate) (PET) by blending with an aromatic polyamide, either poly(m-xylylene adipamide) (MXD6) or a copolyamide based on MXD6 in which 12 mol% adipamide was replaced with isophthalamide (MXD6-12I), was studied. Aromatic polyamides provided higher barrier than aliphatic polyamides, and unlike aliphatic polyamides, the aromatic polyamides retained high barrier under conditions of high humidity, making them more suitable for beverage packaging applications. (Abstract shortened by UMI.)

Optimization of the open-loop liquid crystal adaptive optics retinal imaging system

NASA Astrophysics Data System (ADS)

Kong, Ningning; Li, Chao; Xia, Mingliang; Li, Dayu; Qi, Yue; Xuan, Li

2012-02-01

An open-loop adaptive optics (AO) system for retinal imaging was constructed using a liquid crystal spatial light modulator (LC-SLM) as the wavefront compensator. Due to the dispersion of the LC-SLM, there was only one illumination source for both aberration detection and retinal imaging in this system. To increase the field of view (FOV) for retinal imaging, a modified mechanical shutter was integrated into the illumination channel to control the size of the illumination spot on the fundus. The AO loop was operated in a pulsing mode, and the fundus was illuminated twice by two laser impulses in a single AO correction loop. As a result, the FOV for retinal imaging was increased to 1.7-deg without compromising the aberration detection accuracy. The correction precision of the open-loop AO system was evaluated in a closed-loop configuration; the residual error is approximately 0.0909λ (root-mean-square, RMS), and the Strehl ratio ranges to 0.7217. Two subjects with differing rates of myopia (-3D and -5D) were tested. High-resolution images of capillaries and photoreceptors were obtained.

How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thakkar, Ajit J., E-mail: ajit@unb.ca; Wu, Taozhe

2015-10-14

Static electronic dipole polarizabilities for 135 molecules are calculated using second-order Møller-Plesset perturbation theory and six density functionals recently recommended for polarizabilities. Comparison is made with the best gas-phase experimental data. The lowest mean absolute percent deviations from the best experimental values for all 135 molecules are 3.03% and 3.08% for the LC-τHCTH and M11 functionals, respectively. Excluding the eight extreme outliers for which the experimental values are almost certainly in error, the mean absolute percent deviation for the remaining 127 molecules drops to 2.42% and 2.48% for the LC-τHCTH and M11 functionals, respectively. Detailed comparison enables us to identifymore » 32 molecules for which the discrepancy between the calculated and experimental values warrants further investigation.« less

An isolated bridgeless AC-DC PFC converter using a LC resonant voltage doubler rectifier

NASA Astrophysics Data System (ADS)

Lee, Sin-woo; Do, Hyun-Lark

2016-12-01

This paper proposed an isolated bridgeless AC-DC power factor correction (PFC) converter using a LC resonant voltage doubler rectifier. The proposed converter is based on isolated conventional single-ended primary inductance converter (SEPIC) PFC converter. The conduction loss of rectification is reduced than a conventional one because the proposed converter is designed to eliminate a full-bridge rectifier at an input stage. Moreover, for zero-current switching (ZCS) operation and low voltage stresses of output diodes, the secondary of the proposed converter is designed as voltage doubler with a LC resonant tank. Additionally, an input-output electrical isolation is provided for safety standard. In conclusion, high power factor is achieved and efficiency is improved. The operational principles, steady-state analysis and design equations of the proposed converter are described in detail. Experimental results from a 60 W prototype at a constant switching frequency 100 kHz are presented to verify the performance of the proposed converter.

An improved brine shrimp larvae lethality microwell test method.

PubMed

Zhang, Yi; Mu, Jun; Han, Jinyuan; Gu, Xiaojie

2012-01-01

This article described an improved brine shrimp larvae lethality microwell test method. A simply designed connecting vessel with alternative photoperiod was used to culture and collect high yield of active Artemia parthenogenetica nauplii for brine shrimp larvae lethality microwell test. Using this method, pure A. parthenogenetica nauplii suspension was easily cultured and harvested with high density about 100-150 larvae per milliliter and the natural mortality was reduced to near zero by elimination of unnecessary artificial disturbance. And its sensitivity was validated by determination of LC(50)-24 h of different reference toxicants including five antitumor agents, two pesticides, three organic pollutants, and four heavy metals salts, most of which exhibited LC(50)-24 h between 0.07 and 58.43 mg/L except for bleomycin and mitomycin C with LC(50)-24 h over 300 mg/L.

[Risk analysis of naphthalene pollution in soils of Tianjin].

PubMed

Yang, Yu; Shi, Xuan; Xu, Fu-liu; Tao, Shu

2004-03-01

Three approaches were applied and evaluated for probabilistic risk assessment of naphthalene in soils of Tianjin, China, based on the observed naphthalene concentration of 188 top soil samples from the area and LC50 of naphthalene to ten typical soil fauna species from the literature. It was found that the overlapping area of the two probability density functions of concentration and LC50 was 6.4%, the joint probability curve bend towards and very close to the bottom and left axis, and the calculated probability that exposure concentration exceeds LC50 of various species was as low as 1.67%, all indicating a very much acceptable risk of naphthalene to the soil fauna ecosystem and only some of very sensitive species or individual animals are threaten by localized extremely high concentration. The three approaches revealed similar results from different viewpoints.

The metabolic phenotype of Prader-Willi syndrome (PWS) in childhood: heightened insulin sensitivity relative to body mass index.

PubMed

Haqq, Andrea M; Muehlbauer, Michael J; Newgard, Christopher B; Grambow, Steven; Freemark, Michael

2011-01-01

Insulin sensitivity is higher in patients with Prader-Willi syndrome (PWS) than in body mass index-matched obese controls (OCs). Factors contributing to the heightened insulin sensitivity of PWS remain obscure. We compared the fasting levels of various hormones, cytokines, lipids, and liver function tests in 14 PWS patients and 14 OCs with those in 14 age- and gender-matched lean children (LC). We hypothesized that metabolic profiles of children with PWS are comparable with those of LC, but different from those of OCs. Leptin levels were comparable in PWS patients and OCs, suggesting comparable degrees of adiposity. Glucose levels were comparable among groups. However, fasting insulin concentrations and homeostasis model assessment insulin resistance index were lower in PWS patients than in OCs (P < 0.05) and similar to LC. Moreover, high-density lipoprotein levels were lower and triglycerides higher in OCs (P < 0.05) but not PWS patients. Total adiponectin, high-molecular-weight (HMW) adiponectin and the HMW to total adiponectin ratio were higher in PWS patients (P < 0.05) than in OCs and similar to LC. High-sensitivity C-reactive protein and IL-6 levels were higher in OCs than in PWS patients or LC (P < 0.05). Nevertheless, PAI-1 levels were elevated in both OC and PWS patients. There were no group differences in glucagon-like peptide-1, macrophage chemoattractant protein-1, TNFα, IL-2, IL-8, IL-10, IL-12p40, IL-18, resistin, total or low-density lipoprotein cholesterol, aspartate aminotransferase, or alanine aminotransferase. The heightened insulin sensitivity of PWS patients relative to OCs is associated with higher levels of adiponectin and lower levels of high-sensitivity C-reactive protein and IL-6. Future studies will determine whether PWS children are protected from obesity comorbidities such as type 2 diabetes, hyperlipidemia, and nonalcoholic fatty liver disease.

Differential Roles for the Coagulation Factors XI and XII in Regulating the Physical Biology of Fibrin.

PubMed

Sylman, Joanna L; Daalkhaijav, Uranbileg; Zhang, Ying; Gray, Elliot M; Farhang, Parsa A; Chu, Tiffany T; Zilberman-Rudenko, Jevgenia; Puy, Cristina; Tucker, Erik I; Smith, Stephanie A; Morrissey, James H; Walker, Travis W; Nan, Xiaolin L; Gruber, András; McCarty, Owen J T

2017-05-01

In the contact activation pathway of the coagulation, zymogen factor XII (FXII) is converted to FXIIa, which triggers activation of FXI leading to the activation of FIX and subsequent thrombin generation and fibrin formation. Feedback activation of FXI by thrombin has been shown to promote thrombin generation in a FXII-independent manner and FXIIa can bypass FXI to directly activate FX and prothrombin in the presence of highly negatively charged molecules, such as long-chain polyphosphates (LC polyP). We sought to determine whether activation of FXII or FXI differentially regulate the physical biology of fibrin formation. Fibrin formation was initiated with tissue factor, ellagic acid (EA), or LC polyP in the presence of inhibitors of FXI and FXII. Our data demonstrated that inhibition of FXI decreased the rate of fibrin formation and fiber network density, and increased the fibrin network strength and rate of fibrinolysis when gelation was initiated via the contact activation pathway with EA. FXII inhibition decreased the fibrin formation and fibrin density, and increased the fibrinolysis rate only when fibrin formation was initiated via the contact activation pathway with LC polyP. Overall, we demonstrate that inhibition of FXI and FXII distinctly alter the biophysical properties of fibrin.

Study on the physical and non-physical drag coefficients for spherical satellites

NASA Astrophysics Data System (ADS)

Man, Haijun; Li, Huijun; Tang, Geshi

In this study, the physical and non-physical drag coefficients (C_D) for spherical satellites in ANDERR are retrieved from the number density of atomic oxygen and the orbit decay data, respectively. We concern on what changes should be taken to the retrieved physical C_D and non-physical C_D as the accuracy of the atmospheric density model is improved. Firstly, Lomb-Scargle periodograms to these C_D series as well as the environmental parameters indicate that: (1) there are obvious 5-, 7-, and 9-day periodic variations in the daily Ap indices and the solar wind speed at 1 AU as well as the model density, which has been reported as a result from the interaction between the corotating solar wind and the magnetosphere; (2) The same short periods also exist in the retrieved C_D except for the significance level for each C_D series; (3) the physical and non-physical C_D have behaved almost homogeneously with model densities along the satellite trajectory. Secondly, corrections to each type of C_D are defined as the differences between the values derived from the density model of NRLMSISE-00 and that of JB2008. It has shown that: (1) the bigger the density corrections are, the bigger the corrections to C_D of both types have. In addition, corrections to the physical C_D distribute within an extension of 0.05, which is about an order lower than the extension that the non-physical C_D distribute (0.5). (2) Corrections to the non-physical C_D behaved reciprocally to the density corrections, while a similar relationship is also existing between corrections to the physical C_D and that of the model density. (3) As the orbital altitude are lower than 200 km, corrections to the C_D and the model density are both decreased asymptotically to zero. Results in this study highlight that the physical C_D for spherical satellites should play an important role in technique renovations for accurate density corrections with the orbital decay data or in searching for a way to decouple the product of density and C_D wrapped in the orbital decay data.

High density, optically corrected, micro-channel cooled, v-groove monolithic laser diode array

DOEpatents

Freitas, Barry L.

1998-01-01

An optically corrected, micro-channel cooled, high density laser diode array achieves stacking pitches to 33 bars/cm by mounting laser diodes into V-shaped grooves. This design will deliver>4kW/cm2 of directional pulsed laser power. This optically corrected, micro-channel cooled, high density laser is usable in all solid state laser systems which require efficient, directional, narrow bandwidth, high optical power density pump sources.

Data Dependent Peak Model Based Spectrum Deconvolution for Analysis of High Resolution LC-MS Data

PubMed Central

2015-01-01

A data dependent peak model (DDPM) based spectrum deconvolution method was developed for analysis of high resolution LC-MS data. To construct the selected ion chromatogram (XIC), a clustering method, the density based spatial clustering of applications with noise (DBSCAN), is applied to all m/z values of an LC-MS data set to group the m/z values into each XIC. The DBSCAN constructs XICs without the need for a user defined m/z variation window. After the XIC construction, the peaks of molecular ions in each XIC are detected using both the first and the second derivative tests, followed by an optimized chromatographic peak model selection method for peak deconvolution. A total of six chromatographic peak models are considered, including Gaussian, log-normal, Poisson, gamma, exponentially modified Gaussian, and hybrid of exponential and Gaussian models. The abundant nonoverlapping peaks are chosen to find the optimal peak models that are both data- and retention-time-dependent. Analysis of 18 spiked-in LC-MS data demonstrates that the proposed DDPM spectrum deconvolution method outperforms the traditional method. On average, the DDPM approach not only detected 58 more chromatographic peaks from each of the testing LC-MS data but also improved the retention time and peak area 3% and 6%, respectively. PMID:24533635

An Artifact in LC-MS/MS Measurement of Glutamine and Glutamic Acid: In-Source Cyclization to Pyroglutamic Acid

PubMed Central

2015-01-01

Advances in metabolomics, particularly for research on cancer, have increased the demand for accurate, highly sensitive methods for measuring glutamine (Gln) and glutamic acid (Glu) in cell cultures and other biological samples. N-terminal Gln and Glu residues in proteins or peptides have been reported to cyclize to pyroglutamic acid (pGlu) during liquid chromatography (LC)-mass spectrometry (MS) analysis, but cyclization of free Gln and Glu to free pGlu during LC-MS analysis has not been well-characterized. Using an LC-MS/MS protocol that we developed to separate Gln, Glu, and pGlu, we found that free Gln and Glu cyclize to pGlu in the electrospray ionization source, revealing a previously uncharacterized artifact in metabolomic studies. Analysis of Gln standards over a concentration range from 0.39 to 200 μM indicated that a minimum of 33% and maximum of almost 100% of Gln was converted to pGlu in the ionization source, with the extent of conversion dependent on fragmentor voltage. We conclude that the sensitivity and accuracy of Gln, Glu, and pGlu quantitation by electrospray ionization-based mass spectrometry can be improved dramatically by using (i) chromatographic conditions that adequately separate the three metabolites, (ii) isotopic internal standards to correct for in-source pGlu formation, and (iii) user-optimized fragmentor voltage for acquisition of the MS spectra. These findings have immediate impact on metabolomics and metabolism research using LC-MS technologies. PMID:24892977

An artifact in LC-MS/MS measurement of glutamine and glutamic acid: in-source cyclization to pyroglutamic acid.

PubMed

Purwaha, Preeti; Silva, Leslie P; Hawke, David H; Weinstein, John N; Lorenzi, Philip L

2014-06-17

Advances in metabolomics, particularly for research on cancer, have increased the demand for accurate, highly sensitive methods for measuring glutamine (Gln) and glutamic acid (Glu) in cell cultures and other biological samples. N-terminal Gln and Glu residues in proteins or peptides have been reported to cyclize to pyroglutamic acid (pGlu) during liquid chromatography (LC)-mass spectrometry (MS) analysis, but cyclization of free Gln and Glu to free pGlu during LC-MS analysis has not been well-characterized. Using an LC-MS/MS protocol that we developed to separate Gln, Glu, and pGlu, we found that free Gln and Glu cyclize to pGlu in the electrospray ionization source, revealing a previously uncharacterized artifact in metabolomic studies. Analysis of Gln standards over a concentration range from 0.39 to 200 μM indicated that a minimum of 33% and maximum of almost 100% of Gln was converted to pGlu in the ionization source, with the extent of conversion dependent on fragmentor voltage. We conclude that the sensitivity and accuracy of Gln, Glu, and pGlu quantitation by electrospray ionization-based mass spectrometry can be improved dramatically by using (i) chromatographic conditions that adequately separate the three metabolites, (ii) isotopic internal standards to correct for in-source pGlu formation, and (iii) user-optimized fragmentor voltage for acquisition of the MS spectra. These findings have immediate impact on metabolomics and metabolism research using LC-MS technologies.

40 CFR 1065.690 - Buoyancy correction for PM sample media.

Code of Federal Regulations, 2014 CFR

2014-07-01

... media. 1065.690 Section 1065.690 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED... Buoyancy correction for PM sample media. (a) General. Correct PM sample media for their buoyancy in air if you weigh them on a balance. The buoyancy correction depends on the sample media density, the density...

40 CFR 1065.690 - Buoyancy correction for PM sample media.

Code of Federal Regulations, 2011 CFR

2011-07-01

... media. 1065.690 Section 1065.690 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED... Buoyancy correction for PM sample media. (a) General. Correct PM sample media for their buoyancy in air if you weigh them on a balance. The buoyancy correction depends on the sample media density, the density...

40 CFR 1065.690 - Buoyancy correction for PM sample media.

Code of Federal Regulations, 2012 CFR

2012-07-01

... media. 1065.690 Section 1065.690 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED... Buoyancy correction for PM sample media. (a) General. Correct PM sample media for their buoyancy in air if you weigh them on a balance. The buoyancy correction depends on the sample media density, the density...

40 CFR 1065.690 - Buoyancy correction for PM sample media.

Code of Federal Regulations, 2013 CFR

2013-07-01

... media. 1065.690 Section 1065.690 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED... Buoyancy correction for PM sample media. (a) General. Correct PM sample media for their buoyancy in air if you weigh them on a balance. The buoyancy correction depends on the sample media density, the density...

Evaluation of Density Corrections to Methane Fluxes Measured by Open-Path Eddy Covariance over Contrasting Landscapes

NASA Astrophysics Data System (ADS)

Chamberlain, Samuel D.; Verfaillie, Joseph; Eichelmann, Elke; Hemes, Kyle S.; Baldocchi, Dennis D.

2017-11-01

Corrections accounting for air density fluctuations due to heat and water vapour fluxes must be applied to the measurement of eddy-covariance fluxes when using open-path sensors. Experimental tests and ecosystem observations have demonstrated the important role density corrections play in accurately quantifying carbon dioxide (CO2) fluxes, but less attention has been paid to evaluating these corrections for methane (CH4) fluxes. We measured CH4 fluxes with open-path sensors over a suite of sites with contrasting CH4 emissions and energy partitioning, including a pavement airfield, two negligible-flux ecosystems (drained alfalfa and pasture), and two high-flux ecosystems (flooded wetland and rice). We found that density corrections successfully re-zeroed fluxes in negligible-flux sites; however, slight overcorrection was observed above pavement. The primary impact of density corrections varied over negligible- and high-flux ecosystems. For negligible-flux sites, corrections led to greater than 100% adjustment in daily budgets, while these adjustments were only 3-10% in high-flux ecosystems. The primary impact to high-flux ecosystems was a change in flux diel patterns, which may affect the evaluation of relationships between biophysical drivers and fluxes if correction bias exists. Additionally, accounting for density effects to high-frequency CH4 fluctuations led to large differences in observed CH4 flux cospectra above negligible-flux sites, demonstrating that similar adjustments should be made before interpreting CH4 cospectra for comparable ecosystems. These results give us confidence in CH4 fluxes measured by open-path sensors, and demonstrate that density corrections play an important role in adjusting flux budgets and diel patterns across a range of ecosystems.

Complete genome sequence, metabolic model construction and phenotypic characterization of Geobacillus LC300, an extremely thermophilic, fast growing, xylose-utilizing bacterium.

PubMed

Cordova, Lauren T; Long, Christopher P; Venkataramanan, Keerthi P; Antoniewicz, Maciek R

2015-11-01

We have isolated a new extremely thermophilic fast-growing Geobacillus strain that can efficiently utilize xylose, glucose, mannose and galactose for cell growth. When grown aerobically at 72 °C, Geobacillus LC300 has a growth rate of 2.15 h(-1) on glucose and 1.52 h(-1) on xylose (doubling time less than 30 min). The corresponding specific glucose and xylose utilization rates are 5.55 g/g/h and 5.24 g/g/h, respectively. As such, Geobacillus LC300 grows 3-times faster than E. coli on glucose and xylose, and has a specific xylose utilization rate that is 3-times higher than the best metabolically engineered organism to date. To gain more insight into the metabolism of Geobacillus LC300 its genome was sequenced using PacBio's RS II single-molecule real-time (SMRT) sequencing platform and annotated using the RAST server. Based on the genome annotation and the measured biomass composition a core metabolic network model was constructed. To further demonstrate the biotechnological potential of this organism, Geobacillus LC300 was grown to high cell-densities in a fed-batch culture, where cells maintained a high xylose utilization rate under low dissolved oxygen concentrations. All of these characteristics make Geobacillus LC300 an attractive host for future metabolic engineering and biotechnology applications. Copyright © 2015 International Metabolic Engineering Society. Published by Elsevier Inc. All rights reserved.

Bioactive silica nanoparticles promote osteoblast differentiation through stimulation of autophagy and direct association with LC3 and p62.

PubMed

Ha, Shin-Woo; Weitzmann, M Neale; Beck, George R

2014-06-24

We recently identified an engineered bioactive silica-based nanoparticle formulation (designated herein as NP1) that stimulates in vitro differentiation and mineralization of osteoblasts, the cells responsible for bone formation, and increases bone mineral density in young mice in vivo. The results demonstrate that these nanoparticles have intrinsic biological activity; however, the intracellular fate and a complete understanding of the mechanism(s) involved remains to be elucidated. Here we investigated the cellular mechanism(s) by which NP1 stimulates differentiation and mineralization of osteoblasts. We show that NP1 enters the cells through a caveolae-mediated endocytosis followed by stimulation of the mitogen activated protein kinase ERK1/2 (p44/p42). Our findings further revealed that NP1 stimulates autophagy including the processing of LC3β-I to LC3β-II, a key protein involved in autophagosome formation, which is dependent on ERK1/2 signaling. Using a variant of NP1 with cobalt ferrite magnetic metal core (NP1-MNP) to pull down associated proteins, we found direct binding of LC3β and p62, two key proteins involved in autophagosome formation, with silica nanoparticles. Interestingly, NP1 specifically interacts with the active and autophagosome associated form of LC3β (LC3β-II). Taken together, the stimulation of autophagy and associated signaling suggests a cellular mechanism for the stimulatory effects of silica nanoparticles on osteoblast differentiation and mineralization.

Bioactive Silica Nanoparticles Promote Osteoblast Differentiation through Stimulation of Autophagy and Direct Association with LC3 and p62

PubMed Central

2015-01-01

We recently identified an engineered bioactive silica-based nanoparticle formulation (designated herein as NP1) that stimulates in vitro differentiation and mineralization of osteoblasts, the cells responsible for bone formation, and increases bone mineral density in young mice in vivo. The results demonstrate that these nanoparticles have intrinsic biological activity; however, the intracellular fate and a complete understanding of the mechanism(s) involved remains to be elucidated. Here we investigated the cellular mechanism(s) by which NP1 stimulates differentiation and mineralization of osteoblasts. We show that NP1 enters the cells through a caveolae-mediated endocytosis followed by stimulation of the mitogen activated protein kinase ERK1/2 (p44/p42). Our findings further revealed that NP1 stimulates autophagy including the processing of LC3β-I to LC3β-II, a key protein involved in autophagosome formation, which is dependent on ERK1/2 signaling. Using a variant of NP1 with cobalt ferrite magnetic metal core (NP1-MNP) to pull down associated proteins, we found direct binding of LC3β and p62, two key proteins involved in autophagosome formation, with silica nanoparticles. Interestingly, NP1 specifically interacts with the active and autophagosome associated form of LC3β (LC3β-II). Taken together, the stimulation of autophagy and associated signaling suggests a cellular mechanism for the stimulatory effects of silica nanoparticles on osteoblast differentiation and mineralization. PMID:24806912

High density, optically corrected, micro-channel cooled, v-groove monolithic laser diode array

DOEpatents

Freitas, B.L.

1998-10-27

An optically corrected, micro-channel cooled, high density laser diode array achieves stacking pitches to 33 bars/cm by mounting laser diodes into V-shaped grooves. This design will deliver > 4kW/cm{sup 2} of directional pulsed laser power. This optically corrected, micro-channel cooled, high density laser is usable in all solid state laser systems which require efficient, directional, narrow bandwidth, high optical power density pump sources. 13 figs.

Non-empirical exchange-correlation parameterizations based on exact conditions from correlated orbital theory.

PubMed

Haiduke, Roberto Luiz A; Bartlett, Rodney J

2018-05-14

Some of the exact conditions provided by the correlated orbital theory are employed to propose new non-empirical parameterizations for exchange-correlation functionals from Density Functional Theory (DFT). This reparameterization process is based on range-separated functionals with 100% exact exchange for long-range interelectronic interactions. The functionals developed here, CAM-QTP-02 and LC-QTP, show mitigated self-interaction error, correctly predict vertical ionization potentials as the negative of eigenvalues for occupied orbitals, and provide nice excitation energies, even for challenging charge-transfer excited states. Moreover, some improvements are observed for reaction barrier heights with respect to the other functionals belonging to the quantum theory project (QTP) family. Finally, the most important achievement of these new functionals is an excellent description of vertical electron affinities (EAs) of atoms and molecules as the negative of appropriate virtual orbital eigenvalues. In this case, the mean absolute deviations for EAs in molecules are smaller than 0.10 eV, showing that physical interpretation can indeed be ascribed to some unoccupied orbitals from DFT.

Non-empirical exchange-correlation parameterizations based on exact conditions from correlated orbital theory

NASA Astrophysics Data System (ADS)

Haiduke, Roberto Luiz A.; Bartlett, Rodney J.

2018-05-01

Some of the exact conditions provided by the correlated orbital theory are employed to propose new non-empirical parameterizations for exchange-correlation functionals from Density Functional Theory (DFT). This reparameterization process is based on range-separated functionals with 100% exact exchange for long-range interelectronic interactions. The functionals developed here, CAM-QTP-02 and LC-QTP, show mitigated self-interaction error, correctly predict vertical ionization potentials as the negative of eigenvalues for occupied orbitals, and provide nice excitation energies, even for challenging charge-transfer excited states. Moreover, some improvements are observed for reaction barrier heights with respect to the other functionals belonging to the quantum theory project (QTP) family. Finally, the most important achievement of these new functionals is an excellent description of vertical electron affinities (EAs) of atoms and molecules as the negative of appropriate virtual orbital eigenvalues. In this case, the mean absolute deviations for EAs in molecules are smaller than 0.10 eV, showing that physical interpretation can indeed be ascribed to some unoccupied orbitals from DFT.

Profile-Based LC-MS Data Alignment—A Bayesian Approach

PubMed Central

Tsai, Tsung-Heng; Tadesse, Mahlet G.; Wang, Yue; Ressom, Habtom W.

2014-01-01

A Bayesian alignment model (BAM) is proposed for alignment of liquid chromatography-mass spectrometry (LC-MS) data. BAM belongs to the category of profile-based approaches, which are composed of two major components: a prototype function and a set of mapping functions. Appropriate estimation of these functions is crucial for good alignment results. BAM uses Markov chain Monte Carlo (MCMC) methods to draw inference on the model parameters and improves on existing MCMC-based alignment methods through 1) the implementation of an efficient MCMC sampler and 2) an adaptive selection of knots. A block Metropolis-Hastings algorithm that mitigates the problem of the MCMC sampler getting stuck at local modes of the posterior distribution is used for the update of the mapping function coefficients. In addition, a stochastic search variable selection (SSVS) methodology is used to determine the number and positions of knots. We applied BAM to a simulated data set, an LC-MS proteomic data set, and two LC-MS metabolomic data sets, and compared its performance with the Bayesian hierarchical curve registration (BHCR) model, the dynamic time-warping (DTW) model, and the continuous profile model (CPM). The advantage of applying appropriate profile-based retention time correction prior to performing a feature-based approach is also demonstrated through the metabolomic data sets. PMID:23929872

Phenylketonuria: dietary and therapeutic challenges.

PubMed

Giovannini, M; Verduci, E; Salvatici, E; Fiori, L; Riva, E

2007-04-01

PKU subjects need special attention in the definition of optimal supplementation of nutrients, which may be insufficient in relation to the type of diet and may otherwise manifest symptoms of deficit. In particular, it is necessary to pay great attention to the long-chain polyunsaturated fatty acid (LC-PUFA) levels in relation to correct development of the central nervous system. On the basis of numerous beneficial effects currently known, a permanent supplementation with LC-PUFAs, in particular with docosahexaenoic acid, should be considered. Moreover, new formulas, Phe-free peptides, and 'modulated' amino acid preparations might help in preventing nutritional deficiencies and imbalances, with the ultimate aim of improving growth. New strategies--such as supply of tetrahydrobiopterin--need to be optimized in terms of targets, patients and expected outcomes.

Simultaneous quantitative analysis of nine vitamin D compounds in human blood using LC-MS/MS.

PubMed

Abu Kassim, Nur Sofiah; Gomes, Fabio P; Shaw, Paul Nicholas; Hewavitharana, Amitha K

2016-01-01

It has been suggested that each member of the family of vitamin D compounds may have different function(s). Therefore, selective quantification of each compound is important in clinical research. Development and validation attempts of a simultaneous determination method of 12 vitamin D compounds in human blood using precolumn derivatization followed by LC-MS/MS is described. Internal standard calibration with 12 stable isotope labeled analogs was used to correct for matrix effects in MS detector. Nine vitamin D compounds were quantifiable in blood samples with detection limits within femtomole levels. Serum (compared with plasma) was found to be a more suitable sample type, and protein precipitation (compared with saponification) a more effective extraction method for vitamin D assay.

Determination of hydroxylated polychlorinated biphenyls (HO-PCBs) in blood plasma by high-performance liquid chromatography-electrospray ionization-tandem quadrupole mass spectrometry.

PubMed

Letcher, R J; Li, H X; Chu, S G

2005-01-01

Hydroxylated metabolites of polychlorinated biphenyls (HO-PCBs) and pentachlorophenol (PCP) are halogenated phenolic compounds, and they are increasingly common as environmental contaminants mainly in the blood of wildlife and humans. A methodology based on high-performance liquid chromatography (reversed-phase)-electrospray (negative) ionization-tandem quadrupole mass spectrometry (LC-ESI(-)-MS-MS) in the select ion monitoring or multiple reaction monitoring modes was developed for HO-PCB and PCP determination in blood plasma and serum. Among 11 environmentally relevant HO-PCB congeners and PCP spiked to fetal calf serum, quantitative assessments, including matrix effects on ESI(-) suppression/ enhancement, showed process (recovery) efficiencies of 73% to 89% without internal standard (IS) correction, and 88% to 103% with IS correction, and method limits of quantification ranging from 1 to 50 pg/g (wet weight). Using the developed LC-ESI(-)-MS methodology in comparison with GC-MS and GC-ECD based approaches, similar results were found for HO-PCB identification and quantification in the plasma of polar bear (Ursus maritimus) from the Canadian arctic. LC-ESI(-)-MS identified four HO-PCB congeners [4'-HO-2,2',4,6,6'-pentachlorobiphenyl (4'-HO-CB104), 4-HO-2,3,3',4',5-pentachlorobiphenyl (4-HO-CB107), 4-HO-2,3,3',5,5',6-hexachlorobiphenyl (4-HO-CB165) and 3'-HO-2,2',3,4,4',5,5'-heptachlorobiphenyl (3'-HO-CB180)], and 14 additional tetra- to hepta-chlorinated HO-PCBs isomers in the polar bear plasma.

Development of a Metabolic Biosignature for Detection of Early Lyme Disease

PubMed Central

Molins, Claudia R.; Ashton, Laura V.; Wormser, Gary P.; Hess, Ann M.; Delorey, Mark J.; Mahapatra, Sebabrata; Schriefer, Martin E.; Belisle, John T.

2015-01-01

Background. Early Lyme disease patients often present to the clinic prior to developing a detectable antibody response to Borrelia burgdorferi, the etiologic agent. Thus, existing 2-tier serology-based assays yield low sensitivities (29%–40%) for early infection. The lack of an accurate laboratory test for early Lyme disease contributes to misconceptions about diagnosis and treatment, and underscores the need for new diagnostic approaches. Methods. Retrospective serum samples from patients with early Lyme disease, other diseases, and healthy controls were analyzed for small molecule metabolites by liquid chromatography-mass spectrometry (LC-MS). A metabolomics data workflow was applied to select a biosignature for classifying early Lyme disease and non-Lyme disease patients. A statistical model of the biosignature was trained using the patients' LC-MS data, and subsequently applied as an experimental diagnostic tool with LC-MS data from additional patient sera. The accuracy of this method was compared with standard 2-tier serology. Results. Metabolic biosignature development selected 95 molecular features that distinguished early Lyme disease patients from healthy controls. Statistical modeling reduced the biosignature to 44 molecular features, and correctly classified early Lyme disease patients and healthy controls with a sensitivity of 88% (84%–95%), and a specificity of 95% (90%–100%). Importantly, the metabolic biosignature correctly classified 77%–95% of the of serology negative Lyme disease patients. Conclusions. The data provide proof-of-concept that metabolic profiling for early Lyme disease can achieve significantly greater (P < .0001) diagnostic sensitivity than current 2-tier serology, while retaining high specificity. PMID:25761869

Lamina Cribrosa Microarchitecture in Normal Monkey Eyes Part 1: Methods and Initial Results

PubMed Central

Lockwood, Howard; Reynaud, Juan; Gardiner, Stuart; Grimm, Jonathan; Libertiaux, Vincent; Downs, J. Crawford; Yang, Hongli; Burgoyne, Claude F.

2015-01-01

Purpose. To introduce quantitative postmortem lamina cribrosa (LC) microarchitecture (LMA) assessment and characterize beam diameter (BD), pore diameter (PD), and connective tissue volume fraction (CTVF) in 21 normal monkey eyes. Methods. Optic nerve heads (ONHs) underwent digital three-dimensional (3D) reconstruction and LC beam segmentation. Each beam and pore voxel was assigned a diameter based on the largest sphere that contained it before transformation to one of twelve 30° sectors in a common cylinder. Mean BD, PD, and CTVF within 12 central and 12 peripheral subsectors and within inner, middle, and outer LC depths were assessed for sector, subsector, and depth effects by analysis of variance using general estimating equations. Eye-specific LMA discordance (the pattern of lowest connective tissue density) was plotted for each parameter. Results. The ranges of mean BD, PD, and CTVF were 14.0 to 23.1 μm, 20.0 to 35.6 μm, and 0.247 to 0.638, respectively. Sector, subsector, and depth effects were significant (P < 0.01) for all parameters except subsector on CTVF. Beam diameter and CTVF were smaller and PD was larger within the superior-temporal (ST) and inferior-temporal (IT) sectors (P < 0.05). These differences were enhanced within the central versus peripheral subsectors. Beam diameter and CTVF were larger and PD was smaller (P < 0.05) within the middle LC layer. Lamina cribrosa microarchitecture discordance most commonly occurred within the ST and IT sectors, varied by eye, and generally diminished as CTVF increased. Conclusions. Our data support previous characterizations of diminished connective tissue density within the ST and IT ONH regions. The clinical importance of eye-specific LMA discordance warrants further study. PMID:25650423

Effect of higher implant density on curve correction in dystrophic thoracic scoliosis secondary to neurofibromatosis Type 1.

PubMed

Li, Yang; Yuan, Xinxin; Sha, Shifu; Liu, Zhen; Zhu, Weiguo; Qiu, Yong; Wang, Bin; Yu, Yang; Zhu, Zezhang

2017-10-01

OBJECTIVE The aim of this study was to investigate how implant density affects radiographic results and clinical outcomes in patients with dystrophic scoliosis secondary to neurofibromatosis Type 1 (NF1). METHODS A total of 41 patients with dystrophic scoliosis secondary to NF1 who underwent 1-stage posterior correction between June 2011 and December 2013 were included. General information about patients was recorded, as were preoperative and postoperative scores from Scoliosis Research Society (SRS)-22 questionnaires. Pearson correlation analysis was used to analyze the associations among implant density, coronal Cobb angle correction rate and correction loss at last follow-up, change of sagittal curve, and apical vertebral translation. Patients were then divided into 2 groups: those with low-density and those with high-density implants. Independent-sample t-tests were used to compare demographic data, radiographic findings, and clinical outcomes before surgery and at last follow-up between the groups. RESULTS Significant correlations were found between the implant density and the coronal correction rate of the main curve (r = 0.505, p < 0.01) and the coronal correction loss at final follow-up (r = -0.379, p = 0.015). There was no significant correlation between implant density and change of sagittal profile (p = 0.662) or apical vertebral translation (p = 0.062). The SRS-22 scores improved in the appearance, activity, and mental health domains within both groups, but there was no difference between the groups in any of the SRS-22 domains at final follow-up (p > 0.05 for all). CONCLUSIONS Although no significant differences between the high- and low-density groups were found in any of the SRS-22 domains at final follow-up, higher implant density was correlated with superior coronal correction and less postoperative correction loss in patients with dystrophic NF1-associated scoliosis.

Biodegradability and toxicity assessment of a real textile wastewater effluent treated by an optimized electrocoagulation process.

PubMed

Manenti, Diego R; Módenes, Aparecido N; Soares, Petrick A; Boaventura, Rui A R; Palácio, Soraya M; Borba, Fernando H; Espinoza-Quiñones, Fernando R; Bergamasco, Rosângela; Vilar, Vítor J P

2015-01-01

In this work, the application of an iron electrode-based electrocoagulation (EC) process on the treatment of a real textile wastewater (RTW) was investigated. In order to perform an efficient integration of the EC process with a biological oxidation one, an enhancement in the biodegradability and low toxicity of final compounds was sought. Optimal values of EC reactor operation parameters (pH, current density and electrolysis time) were achieved by applying a full factorial 3(3) experimental design. Biodegradability and toxicity assays were performed on treated RTW samples obtained at the optimal values of: pH of the solution (7.0), current density (142.9 A m(-2)) and different electrolysis times. As response variables for the biodegradability and toxicity assessment, the Zahn-Wellens test (Dt), the ratio values of dissolved organic carbon (DOC) relative to low-molecular-weight carboxylates anions (LMCA) and lethal concentration 50 (LC50) were used. According to the Dt, the DOC/LMCA ratio and LC50, an electrolysis time of 15 min along with the optimal values of pH and current density were suggested as suitable for a next stage of treatment based on a biological oxidation process.

IR and NMR spectroscopic correlation of enterobactin by DFT

NASA Astrophysics Data System (ADS)

Moreno, M.; Zacarias, A.; Porzel, A.; Velasquez, L.; Gonzalez, G.; Alegría-Arcos, M.; Gonzalez-Nilo, F.; Gross, E. K. U.

2018-06-01

Emerging and re-emerging epidemic diseases pose an ongoing threat to global health. Currently, Enterobactin and Enterobactin derivatives have gained interest, owing to their potential application in the pharmaceutical field. As it is known [J. Am. Chem. Soc (1979) 101, 20, 6097-6104], Enterobactin (H6EB) is an efficient iron carrier synthesized and secreted by many microbial species. In order to facilitate the elucidation of enterobactin and its analogues, here we propose the creation of a H6EB standard set using Density Functional Theory Infrared (IR) and NMR spectra. We used two exchange-correlation (xc) functionals (PBE including long-range corrections sbnd LC-PBEsbnd and mPW1), 2 basis sets (QZVP and 6-31G(d)) and 2 grids (fine and ultrafine) for most of the H6EB structures dependent of dihedral angles. The results show a significant difference between the Osbnd H and Nsbnd H bands, while the Cdbnd O amide and Osbnd (Cdbnd O)sbnd IR bands are often found on top of each other. The NMR DFT calculations show a strong dependence on the xc functional, basis set, and grid used for the H6EB structure. Calculated 1H and 13C NMR spectra enable the effect of the solvent to be understood in the context of the experimental measurements. The good agreement between the experimental and the calculated spectra using LC-PBE/QZVP and ultrafine grid suggest the possibility of the systems reported here to be considered as a standard set. The dependence of electrostatic potential and frontier orbitals with the catecholamide dihedral angles of H6EB is described. The matrix-assisted laser desorption/ionization time of the flight mass spectrometry (MALDI-TOF MS) of H6EB is also reported of manner to enrich the knowledge about its reactivity.

Electrochemical oxidation of bio-refractory dye in a simulated textile industry effluent using DSA electrodes in a filter-press type FM01-LC reactor.

PubMed

Rodríguez, Francisca A; Mateo, María N; Aceves, Juan M; Rivero, Eligio P; González, Ignacio

2013-01-01

This work presents a study on degradation of indigo carmine dye in a filter-press type FM01-LC reactor using Sb2O5-doped Ti/IrO2-SnO2 dimensionally stable anode (DSA) electrodes. Micro- and macroelectrolysis studies were carried out using solutions of 0.8 mM indigo carmine in 0.05 M NaCl, which resemble blue denim laundry industrial wastewater. Microelectrolysis results show the behaviour of DSA electrodes in comparison with the behaviour of boron-doped diamond (BDD) electrodes. In general, dye degradation reactions are carried out indirectly through active chlorine generated on DSA, whereas in the case of BDD electrodes more oxidizing species are formed, mainly OH radicals, on the electrode surface. The well-characterized geometry, flow pattern and mass transport of the FM01-LC reactor used in macroelectrolysis experiments allowed the evaluation of the effect of hydrodynamic conditions on the chlorine-mediated degradation rate. Four values of Reynolds number (Re) (93, 371, 464 and 557) at four current densities (50, 100, 150 and 200 A/m2) were tested. The results show that the degradation rate is independent of Re at low current density (50 A/m2) but becomes dependent on the Re at high current density (200 A/m2). This behaviour shows the central role of mass transport and the reactor parameters and design. The low energy consumption (2.02 and 9.04 kWh/m3 for complete discolouration and chemical oxygen demand elimination at 50 A/m2, respectively) and the low cost of DSA electrodes compared to BDD make DSA electrodes promising for practical application in treating industrial textile effluents. In the present study, chlorinated organic compounds were not detected.

Use of supplemental long-chain omega-3 fatty acids and risk for cardiac death: An updated meta-analysis and review of research gaps.

PubMed

Maki, Kevin C; Palacios, Orsolya M; Bell, Marjorie; Toth, Peter P

Randomized controlled trials (RCTs) assessing use of long-chain omega-3 polyunsaturated fatty acids (LC-OM3), primarily eicosapentaenoic acid, and/or docosahexaenoic acid have shown mixed results. The objectives of the study were to update and further explore the available RCT data regarding LC-OM3 supplementation and risk for cardiac death and to propose testable hypotheses for the mixed results obtained in RCTs regarding supplemental LC-OM3 use and cardiac risk. A literature search was conducted using PubMed and Ovid/MEDLINE for RCTs assessing LC-OM3 supplements or pharmaceuticals with intervention periods of at least 6 months and reporting on the outcome of cardiac death. Meta-analysis was used to compare cumulative frequencies of cardiac death events between the LC-OM3 and control groups, including sensitivity and subset analyses. Fourteen RCTs were identified for the primary analysis (71,899 subjects). In the LC-OM3 arms, 1613 cardiac deaths were recorded (4.48% of subjects), compared with 1746 cardiac deaths in the control groups (4.87% of subjects). The pooled relative risk estimate showed an 8.0% (95% confidence interval 1.6%, 13.9%, P = .015) lower risk in the LC-OM3 arms vs controls. Subset analyses showed numerically larger effects (12.9%-29.1% lower risks, all P < .05) in subsets of RCTs with eicosapentaenoic acid + docosahexaenoic acid dosages >1 g/d and higher risk samples (secondary prevention, baseline mean or median triglycerides ≥150 mg/dL, low-density lipoprotein cholesterol ≥130 mg/dL, statin use <40% of subjects). Heterogeneity was low (I 2  ≤ 15.5%, P > .05) for the primary and subset analyses. LC-OM3 supplementation is associated with a modest reduction in cardiac death. Copyright © 2017 National Lipid Association. Published by Elsevier Inc. All rights reserved.

Deep Retinal Layer Microvasculature Dropout detected by the Optical Coherence Tomography Angiography in Glaucoma

PubMed Central

Suh, Min Hee; Zangwill, Linda M.; Manalastas, Patricia Isabel C.; Belghith, Akram; Yarmohammadi, Adeleh; Medeiros, Felipe A.; Diniz-Filho, Alberto; Saunders, Luke J.; Weinreb, Robert N.

2016-01-01

Purpose To investigate factors associated with dropout of the deep retinal layer microvasculature within the β-zone parapapillary atrophy (βPPA) assessed by optical coherence tomography angiography (OCT-A) in glaucomatous eyes. Design Cross-sectional study. Participants Seventy-one eyes from 71 primary open angle glaucoma (POAG) patients with βPPA enrolled in the Diagnostic Innovations in Glaucoma Study. Methods βPPA deep layer microvasculature dropout was defined as a complete loss of the microvasculature located within deep retinal layer of the βPPA from OCT-A-derived optic nerve head vessel density maps by standardized qualitative assessment. Circumpapillary vessel density (cpVD) within the retinal nerve fiber layer (RNFL) was also calculated using OCT-A. Choroidal thickness and presence of the focal lamina cribrosa (LC) defect were determined using swept-source OCT. Main Outcome Measures Presence of the βPPA deep layer microvasculature dropout. Parameters including age, systolic and diastolic blood pressure, axial length, intraocular pressure, disc hemorrhage, cpVD, visual field (VF) mean deviation (MD), focal LC defect, βPPA area, and choroidal thickness were analyzed. Results βPPA deep layer microvasculature dropout was detected in 37 eyes (52.1%) of eyes with POAG. Eyes with dropouts had a higher prevalence of LC defect (70.3 vs. 32.4%), lower cpVD (52.7 vs. 58.8%), worse VF MD (-9.06 vs. -3.83dB), thinner total choroidal thickness (126.5 vs. 169.1/μm), longer axial length (24.7 vs. 24.0mm), larger βPPA (1.2 vs. 0.76mm2) and lower diastolic blood pressure (74.7 vs. 81.7mmHg) than those without dropouts (P< 0.05, respectively). In the multivariate logistic regression, higher prevalence of focal LC defect (odds ratio [OR], 6.27; P = 0.012), reduced cpVD (OR, 1.27; P = 0.002), worse VF MD (OR, 1.27; P = 0.001), thinner choroidal thickness (OR, 1.02; P = 0.014), and lower diastolic blood pressure (OR, 1.16; P = 0.003) were significantly associated with the dropout. Conclusions Certain systemic and ocular factors such as focal LC defect, more advanced disease status, reduced RNFL vessel density, thinner choroidal thickness, and lower diastolic blood pressure were factors associated with the βPPA deep layer microvasculature dropout in glaucomatous eyes. Longitudinal studies are required to elucidate the temporal relationship between βPPA deep layer dropout and these factors. PMID:27769587

Deep Retinal Layer Microvasculature Dropout Detected by the Optical Coherence Tomography Angiography in Glaucoma.

PubMed

Suh, Min Hee; Zangwill, Linda M; Manalastas, Patricia Isabel C; Belghith, Akram; Yarmohammadi, Adeleh; Medeiros, Felipe A; Diniz-Filho, Alberto; Saunders, Luke J; Weinreb, Robert N

2016-12-01

To investigate factors associated with dropout of the parapapillary deep retinal layer microvasculature assessed by optical coherence tomography angiography (OCTA) in glaucomatous eyes. Cross-sectional study. Seventy-one eyes from 71 primary open-angle glaucoma (POAG) patients with β-zone parapapillary atrophy (βPPA) enrolled in the Diagnostic Innovations in Glaucoma Study. Parapapillary deep-layer microvasculature dropout was defined as a complete loss of the microvasculature located within the deep retinal layer of the βPPA from OCTA-derived optic nerve head vessel density maps by standardized qualitative assessment. Circumpapillary vessel density (cpVD) within the retinal nerve fiber layer (RNFL) also was calculated using OCTA. Choroidal thickness and presence of focal lamina cribrosa (LC) defects were determined using swept-source optical coherence tomography. Presence of parapapillary deep-layer microvasculature dropout. Parameters including age, systolic and diastolic blood pressure, axial length, intraocular pressure, disc hemorrhage, cpVD, visual field (VF) mean deviation (MD), focal LC defects βPPA area, and choroidal thickness were analyzed. Parapapillary deep-layer microvasculature dropout was detected in 37 POAG eyes (52.1%). Eyes with microvasculature dropout had a higher prevalence of LC defects (70.3% vs. 32.4%), lower cpVD (52.7% vs. 58.8%), worse VF MD (-9.06 dB vs. -3.83 dB), thinner total choroidal thickness (126.5 μm vs. 169.1 μm), longer axial length (24.7 mm vs. 24.0 mm), larger βPPA (1.2 mm 2 vs. 0.76 mm 2 ), and lower diastolic blood pressure (74.7 mmHg vs. 81.7 mmHg) than those without dropout (P < 0.05, respectively). In the multivariate logistic regression analysis, higher prevalence of focal LC defects (odds ratio [OR], 6.27; P = 0.012), reduced cpVD (OR, 1.27; P = 0.002), worse VF MD (OR, 1.27; P = 0.001), thinner choroidal thickness (OR, 1.02; P = 0.014), and lower diastolic blood pressure (OR, 1.16; P = 0.003) were associated significantly with the dropout. Systemic and ocular factors including focal LC defects more advanced glaucoma, reduced RNFL vessel density, thinner choroidal thickness, and lower diastolic blood pressure were factors associated with the parapapillary deep-layer microvasculature dropout in glaucomatous eyes. Longitudinal studies are required to elucidate the temporal relationship between parapapillary deep-layer microvasculature dropout and systemic and ocular factors. Copyright © 2016 American Academy of Ophthalmology. Published by Elsevier Inc. All rights reserved.

Scientific developments of liquid crystal-based optical memory: a review

NASA Astrophysics Data System (ADS)

Prakash, Jai; Chandran, Achu; Biradar, Ashok M.

2017-01-01

The memory behavior in liquid crystals (LCs), although rarely observed, has made very significant headway over the past three decades since their discovery in nematic type LCs. It has gone from a mere scientific curiosity to application in variety of commodities. The memory element formed by numerous LCs have been protected by patents, and some commercialized, and used as compensation to non-volatile memory devices, and as memory in personal computers and digital cameras. They also have the low cost, large area, high speed, and high density memory needed for advanced computers and digital electronics. Short and long duration memory behavior for industrial applications have been obtained from several LC materials, and an LC memory with interesting features and applications has been demonstrated using numerous LCs. However, considerable challenges still exist in searching for highly efficient, stable, and long-lifespan materials and methods so that the development of useful memory devices is possible. This review focuses on the scientific and technological approach of fascinating applications of LC-based memory. We address the introduction, development status, novel design and engineering principles, and parameters of LC memory. We also address how the amalgamation of LCs could bring significant change/improvement in memory effects in the emerging field of nanotechnology, and the application of LC memory as the active component for futuristic and interesting memory devices.

Characterization of starter kimchi fermented with Leuconostoc kimchii GJ2 and its cholesterol-lowering effects in rats fed a high-fat and high-cholesterol diet.

PubMed

Jo, Se Yeon; Choi, Eun A; Lee, Jae Joon; Chang, Hae Choon

2015-10-01

The hypocholesterolemic effects of lactic acid bacteria and kimchi have been demonstrated previously. However, the kimchi fermentation process still relies on naturally present microorganisms. To obtain functional kimchi with consistent quality, we validated the capacity of Leuconostoc kimchii GJ2 as a starter culture to control kimchi fermentation. Moreover, cholesterol-lowering effects of starter kimchi as a health-promoting product were explored. Bacteriocin production by Lc. kimchii GJ2 was highly enhanced in the presence of 5% Lactobacillus sakei NJ1 cell fractions. When kimchi was fermented with bacteriocin-enhanced Lc. kimchii GJ2, Lc. kimchii GJ2 became overwhelmingly predominant (98.3%) at the end of fermentation and maintained its dominance (up to 82%) for 84 days. Growing as well as dead cells of Lc. kimchii GJ2 showed high cholesterol assimilation (in vitro). Rats were fed a high-fat and high-cholesterol diet supplemented with starter kimchi. The results showed that feeding of starter kimchi significantly reduced serum total cholesterol, triglyceride and low-density lipoprotein cholesterol levels. Additionally, atherogenic index, cardiac risk factor and triglyceride and total cholesterol levels in liver and epididymal adipose tissue decreased significantly in rats fed starter kimchi. Kimchi fermented with Lc. kimchii GJ2 as a starter culture has efficient cholesterol-lowering effects. © 2014 Society of Chemical Industry.

Scientific developments of liquid crystal-based optical memory: a review.

PubMed

Prakash, Jai; Chandran, Achu; Biradar, Ashok M

2017-01-01

The memory behavior in liquid crystals (LCs), although rarely observed, has made very significant headway over the past three decades since their discovery in nematic type LCs. It has gone from a mere scientific curiosity to application in variety of commodities. The memory element formed by numerous LCs have been protected by patents, and some commercialized, and used as compensation to non-volatile memory devices, and as memory in personal computers and digital cameras. They also have the low cost, large area, high speed, and high density memory needed for advanced computers and digital electronics. Short and long duration memory behavior for industrial applications have been obtained from several LC materials, and an LC memory with interesting features and applications has been demonstrated using numerous LCs. However, considerable challenges still exist in searching for highly efficient, stable, and long-lifespan materials and methods so that the development of useful memory devices is possible. This review focuses on the scientific and technological approach of fascinating applications of LC-based memory. We address the introduction, development status, novel design and engineering principles, and parameters of LC memory. We also address how the amalgamation of LCs could bring significant change/improvement in memory effects in the emerging field of nanotechnology, and the application of LC memory as the active component for futuristic and interesting memory devices.

Device characterization for design optimization of 4 junction inverted metamorphic concentrator solar cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Geisz, John F.; France, Ryan M.; Steiner, Myles A.

Quantitative electroluminescence (EL) and luminescent coupling (LC) analysis, along with more conventional characterization techniques, are combined to completely characterize the subcell JV curves within a fourjunction (4J) inverted metamorphic solar cell (IMM). The 4J performance under arbitrary spectral conditions can be predicted from these subcell JV curves. The internal radiative efficiency (IRE) of each junction has been determined as a function of current density from the external radiative efficiency using optical modeling, but this required the accurate determination of the individual junction current densities during the EL measurement as affected by LC. These measurement and analysis techniques can be appliedmore » to any multijunction solar cell. The 4J IMM solar cell used to illustrate these techniques showed excellent junction quality as exhibited by high IRE and a one-sun AM1.5D efficiency of 36.3%. This device operates up to 1000 suns without limitations due to any of the three tunnel junctions.« less

GeLC-MRM quantitation of mutant KRAS oncoprotein in complex biological samples.

PubMed

Halvey, Patrick J; Ferrone, Cristina R; Liebler, Daniel C

2012-07-06

Tumor-derived mutant KRAS (v-Ki-ras-2 Kirsten rat sarcoma viral oncogene) oncoprotein is a critical driver of cancer phenotypes and a potential biomarker for many epithelial cancers. Targeted mass spectrometry analysis by multiple reaction monitoring (MRM) enables selective detection and quantitation of wild-type and mutant KRAS proteins in complex biological samples. A recently described immunoprecipitation approach (Proc. Nat. Acad. Sci.2011, 108, 2444-2449) can be used to enrich KRAS for MRM analysis, but requires large protein inputs (2-4 mg). Here, we describe sodium dodecyl sulfate-polyacrylamide gel electrophoresis-based enrichment of KRAS in a low molecular weight (20-25 kDa) protein fraction prior to MRM analysis (GeLC-MRM). This approach reduces background proteome complexity, thus, allowing mutant KRAS to be reliably quantified in low protein inputs (5-50 μg). GeLC-MRM detected KRAS mutant variants (G12D, G13D, G12V, G12S) in a panel of cancer cell lines. GeLC-MRM analysis of wild-type and mutant was linear with respect to protein input and showed low variability across process replicates (CV = 14%). Concomitant analysis of a peptide from the highly similar HRAS and NRAS proteins enabled correction of KRAS-targeted measurements for contributions from these other proteins. KRAS peptides were also quantified in fluid from benign pancreatic cysts and pancreatic cancers at concentrations from 0.08 to 1.1 fmol/μg protein. GeLC-MRM provides a robust, sensitive approach to quantitation of mutant proteins in complex biological samples.

Impact of glucuronide interferences on therapeutic drug monitoring of posaconazole by tandem mass spectrometry.

PubMed

Krüger, Ralf; Vogeser, Michael; Burghardt, Stephan; Vogelsberger, Rita; Lackner, Karl J

2010-12-01

Posaconazole is a novel antifungal drug for oral application intended especially for therapy of invasive mycoses. Due to variable gastrointestinal absorption, adverse side effects, and suspected drug-drug interactions, therapeutic drug monitoring (TDM) of posaconazole is recommended. A fast ultra performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) method for quantification of posaconazole with a run-time <3 min was developed and compared to a LC-MS/MS method and HPLC method with fluorescence detection. During evaluation of UPLC-MS/MS, two earlier eluting peaks were observed in the MRM trace of posaconazole. This was only seen in patient samples, but not in spiked calibrator samples. Comparison with LC-MS/MS disclosed a significant bias with higher concentrations measured by LC-MS/MS, while UPLC-MS/MS showed excellent agreement with the commercially available HPLC method. In the LC-MS/MS procedure, comparably wide and left side shifted peaks were noticed. This could be ascribed to in-source fragmentation of conjugate metabolites during electrospray ionisation. Precursor and product ion scans confirmed the assumption that the additional compounds are posaconazole glucuronides. Reducing the cone voltage led to disappearance of the glucuronide peaks. Slight modification of the LC-MS/MS method enabled separation of the main interference, leading to significantly reduced deviation. These results highlight the necessity to reliably eliminate interference from labile drug metabolites for correct TDM results, either by sufficient separation or selective MS conditions. The presented UPLC-MS/MS method provides a reliable and fast assay for TDM of posaconazole.

Toxicity and photoactivation of PAH mixtures in marine sediment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Swartz, R.; Ferraro, S.; Lamberson, J.

1995-12-31

The toxicity and toxicological photoactivation of mixtures of sediment-associated fluoranthene, phenanthrene, pyrene, and acenaphthene were determined using standard 10 d sediment toxicity tests with the marine amphipod, Rhepoxynius abronius. The four PAHs were spiked into sediment in a concentration series of either single compounds or an equitoxic mixture. Spiked sediment was stored at 4 C for 28 d before testing. Toxicity tests were conducted under fluorescent lighting. Survivors after 10 d in PAH-contaminated sediment were exposed for 1 h to UV light in the absence of sediment and then tested for their ability to bury in clean sediment. The 10more » d LC50s for single PAHs were 3.3, 2.2, 2.8, and 2.3 mg/g oc for fluoranthene, phenanthrene, pyrene, and acenaphthene, respectively. These LC50s were used to calculate the sum of toxic units ({Sigma}TU) of the four PAHs in the equitoxic mixture treatments. The {Sigma}TU LC50 was then calculated for the mixture treatments. If the toxicological interaction of the four PAHs in the mixture was additive, the {Sigma}TU LC50 should equal 1.0. The observed {Sigma}TU LC50 in the mixture was 1.55, indicating the interaction was slightly less than additive. UV enhancement of toxic effects of individual PAHs was correctly predicted by photophysical properties, i.e. pyrene and fluoranthene were photoactivated and phenanthrene and acenaphthene were not. UV effects in the mixture of four PAHs can be explained by the photoactivation of pyrene and fluoranthene alone.« less

High-resolution liquid chromatography/electrospray ionization time-of-flight mass spectrometry combined with liquid chromatography/electrospray ionization tandem mass spectrometry to identify polyphenols from grape antioxidant dietary fiber.

PubMed

Touriño, Sonia; Fuguet, Elisabet; Jáuregui, Olga; Saura-Calixto, Fulgencio; Cascante, Marta; Torres, Josep Lluís

2008-11-01

Grape antioxidant dietary fiber (GADF) is a dietary supplement that combines the benefits of both fiber and antioxidants that help prevent cancer and cardiovascular diseases. The antioxidant polyphenolic components in GADF probably help prevent cancer in the digestive tract, where they are bioavailable. Mass spectrometry coupled to liquid chromatography is a powerful tool for the analysis of complex plant derivatives such as GADF. We use a combination of MS techniques, namely liquid chromatography/electrospray ionization time-of-flight mass spectrometry (LC/ESI-TOF-MS) and liquid chromatography/electrospray ionization tandem mass spectrometry (LC/ESI-MS/MS) on a triple quadrupole, for the identification of the polyphenolic constituents of the soluble fraction of GADF. First, we separated the mixture into four fractions which were tested for phenolic constituents using the TOF system in the full scan mode. The high sensitivity and resolution of the TOF detector over the triple quadrupole facilitate the preliminary characterization of the fractions. Then we used LC/ESI-MS/MS to identify the individual phenols through MS/MS experiments (product ion scan, neutral loss scan, precursor ion scan). Finally, most of the identities were unequivocally confirmed by accurate mass measurements on the TOF spectrometer. LC/ESI-TOF-MS combined with MS/MS correctly identifies the bioactive polyphenolic components from the soluble fraction of GADF. High-resolution TOF-MS is particularly useful for identifying the structure of compounds with the same LC/ESI-MS/MS fragmentation patterns.

Beneficial postprandial effect of a small amount of alcohol on diabetes and cardiovascular risk factors: modification by insulin resistance.

PubMed

Greenfield, Jerry R; Samaras, Katherine; Hayward, Chris S; Chisholm, Donald J; Campbell, Lesley V

2005-02-01

Moderate alcohol consumption protects against type 2 diabetes and cardiovascular disease. Because humans spend most of their time in the postprandial state, we examined the effect of 15 g alcohol on postprandial metabolic factors in 20 postmenopausal women over 6 h. We measured 1) glucose, insulin, lipids, C-reactive protein, and adiponectin levels; 2) augmentation index by applanation tonometry; and 3) energy expenditure and substrate oxidation by indirect calorimetry. Subjects received low carbohydrate (LC; visits 1 and 2) and high carbohydrate (HC; visits 3 and 4) high fat meals with and without alcohol. Alcohol augmented the postprandial increment in insulin (P = 0.07) and reduced the postprandial increment in glucose (P = 0.04) after the LC meal only. Triglycerides were increased by alcohol after the LC (P = 0.002) and HC (P = 0.008) meals. Total and high-density lipoprotein cholesterol, fatty acids, and total adiponectin responses were unaffected. C-reactive protein levels decreased postprandially; reductions were enhanced by alcohol after the HC meal, but were attenuated after the LC meal. Postprandial reductions in the augmentation index were increased by alcohol after the LC meal only (P = 0.007). Alcohol enhanced the postprandial increase in energy expenditure 30-60 min after the LC meal (increase, 373 +/- 49 vs. 236 +/- 32 kcal/d; P = 0.02) and HC meal (increase, 362 +/- 36 vs. 205 +/- 34 kcal/d; P = 0.0009), but suppressed fat and carbohydrate oxidation. Some of our findings may be mechanisms for lower diabetes and cardiovascular risks in moderate drinkers.

Induction of thermotropic bicontinuous cubic phases in liquid-crystalline ammonium and phosphonium salts.

PubMed

Ichikawa, Takahiro; Yoshio, Masafumi; Hamasaki, Atsushi; Taguchi, Satomi; Liu, Feng; Zeng, Xiang-bing; Ungar, Goran; Ohno, Hiroyuki; Kato, Takashi

2012-02-08

Two series of wedge-shaped onium salts, one ammonium and the other phosphonium, having 3,4,5-tris(alkyloxy)benzyl moieties, exhibit thermotropic bicontinuous "gyroid" cubic (Cub(bi)) and hexagonal columnar liquid-crystalline (LC) phases by nanosegregation between ionophilic and ionophobic parts. The alkyl chain lengths on the cationic moieties, anion species, and alkyl chain lengths on the benzyl moieties have crucial effects on their thermotropic phase behavior. For example, triethyl-[3,4,5-tris(dodecyloxy)benzyl]ammonium hexafluorophosphate forms the thermotropic Ia3d Cub(bi) LC phase, whereas an analogous compound with trifluoromethanesulfonate anion shows no LC properties. Synchrotron small-angle diffraction intensities from the Ia3d Cub(bi) LC materials provide electron density maps in the bulk state. The resulting maps show convincingly that the Ia3d Cub(bi) structure is composed of three-dimensionally interconnected ion nanochannel networks surrounded by aliphatic domains. A novel differential mapping technique has been applied successfully. The map of triethyl-[3,4,5-tris(decyloxy)benzyl]ammonium tetrafluoroborate has been subtracted from that of the analogous ammonium salt with hexafluorophosphate anion in the Ia3d Cub(bi) phases. The differential map shows that the counteranions are located in the core of the three-dimensionally interconnected nanochannel networks. Changing from trimethyl- via triethyl- to tripropylammonium cation changes the phase from columnar to Cub(bi) to no mesophase, respectively. This sensitivity to the widened shape for the narrow end of the molecule is explained successfully by the previously proposed semiquantitative geometric model based on the radial distribution of volume in wedge-shaped molecules. The LC onium salts dissolve lithium tetrafluoroborate without losing the Ia3d Cub(bi) LC phase. The Cub(bi) LC materials exhibit efficient ion-transporting behavior as a result of their 3D interconnected ion nanochannel networks. The Ia3d Cub(bi) LC material formed by triethyl-[3,4,5-tris(decyloxy)benzyl]phosphonium tetrafluoroborate shows ionic conductivities higher than the analogous Ia3d Cub(bi) material based on ammonium salts. The present study indicates great potential of Cub(bi) LC nanostructures consisting of ionic molecules for development of transportation nanochannel materials.

Dietary long-chain inulin reduces abdominal fat but has no effect on bone density in growing female rats.

PubMed

Jamieson, Jennifer A; Ryz, Natasha R; Taylor, Carla G; Weiler, Hope A

2008-08-01

New strategies to improve Ca absorption and bone health are needed to address the current state of osteoporosis prevention and management. Inulin-type fructans have shown great promise as a dietary intervention strategy, but have not yet been tested in a young female model. Our objective was to investigate the effect of long chain (LC) inulin on bone mineralization and density in growing, female rats, as well as the quality of growth. Weanling Sprague-Dawley rats were assigned to inulin or cellulose treatments for either 4 or 8 weeks. Growth was measured weekly and quality of growth assessed using fat pad weights and dual-energy X-ray absorptiometry (DXA). Whole body (WB) and selected regions were analysed for bone mineral density (BMD) and body composition by DXA. Serum markers of bone turnover were assessed by enzyme-linked immunosorbent assays. Ca and P concentrations were determined in excised femurs by inductively coupled plasma spectrometry. Feeding inulin resulted in 4 % higher femoral weight (adjusted for body weight) and 6 % less feed intake. Inulin did not affect WB or regional BMD, but was associated with a 28 % lower parametrial fat pad mass, 21 % less WB fat mass and 5 % less WB mass. In summary, LC-inulin lowered body fat mass, without consequence to bone density in growing female rats.

SU-E-T-129: Dosimetric Evaluation of the Impact of Density Correction On Dose Calculation of Breast Cancer Treatment: A Study Based On RTOG 1005 Cases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, J; Yu, Y

Purpose: RTOG 1005 requires density correction in the dose calculation of breast cancer radiation treatment. The aim of the study was to evaluate the impact of density correction on the dose calculation. Methods: Eight cases were studied, which were planned on an XiO treatment planning system with pixel-by-pixel density correction using a superposition algorithm, following RTOG 1005 protocol requirements. Four were protocol Arm 1 (standard whole breast irradiation with sequential boost) cases and four were Arm 2 (hypofractionated whole breast irradiation with concurrent boost) cases. The plans were recalculated with the same monitor units without density correction. Dose calculations withmore » and without density correction were compared. Results: Results of Arm 1 and Arm 2 cases showed similar trends in the comparison. The average differences between the calculations with and without density correction (difference = Without - With) among all the cases were: -0.82 Gy (range: -2.65∼−0.18 Gy) in breast PTV Eval D95, −0.75 Gy (range: −1.23∼0.26 Gy) in breast PTV Eval D90, −1.00 Gy (range: −2.46∼−0.29 Gy) in lumpectomy PTV Eval D95, −0.78 Gy (range: −1.30∼0.11 Gy) in lumpectomy PTV Eval D90, −0.43% (range: −0.95∼−0.14%) in ipsilateral lung V20, −0.81% (range: −1.62∼−0.26%) in V16, −1.95% (range: −4.13∼−0.84%) in V10, −2.64% (−5.55∼−1.04%) in V8, −4.19% (range: −6.92∼−1.81%) in V5, and −4.95% (range: −7.49∼−2.01%) in V4, respectively. The differences in other normal tissues were minimal. Conclusion: The effect of density correction was observed in breast target doses (an average increase of ∼1 Gy in D95 and D90, compared to the calculation without density correction) and exposed ipsilateral lung volumes in low dose region (average increases of ∼4% and ∼5% in V5 and V4, respectively)« less

Development of a metabolic biosignature for detection of early Lyme disease.

PubMed

Molins, Claudia R; Ashton, Laura V; Wormser, Gary P; Hess, Ann M; Delorey, Mark J; Mahapatra, Sebabrata; Schriefer, Martin E; Belisle, John T

2015-06-15

Early Lyme disease patients often present to the clinic prior to developing a detectable antibody response to Borrelia burgdorferi, the etiologic agent. Thus, existing 2-tier serology-based assays yield low sensitivities (29%-40%) for early infection. The lack of an accurate laboratory test for early Lyme disease contributes to misconceptions about diagnosis and treatment, and underscores the need for new diagnostic approaches. Retrospective serum samples from patients with early Lyme disease, other diseases, and healthy controls were analyzed for small molecule metabolites by liquid chromatography-mass spectrometry (LC-MS). A metabolomics data workflow was applied to select a biosignature for classifying early Lyme disease and non-Lyme disease patients. A statistical model of the biosignature was trained using the patients' LC-MS data, and subsequently applied as an experimental diagnostic tool with LC-MS data from additional patient sera. The accuracy of this method was compared with standard 2-tier serology. Metabolic biosignature development selected 95 molecular features that distinguished early Lyme disease patients from healthy controls. Statistical modeling reduced the biosignature to 44 molecular features, and correctly classified early Lyme disease patients and healthy controls with a sensitivity of 88% (84%-95%), and a specificity of 95% (90%-100%). Importantly, the metabolic biosignature correctly classified 77%-95% of the of serology negative Lyme disease patients. The data provide proof-of-concept that metabolic profiling for early Lyme disease can achieve significantly greater (P < .0001) diagnostic sensitivity than current 2-tier serology, while retaining high specificity. © The Author 2015. Published by Oxford University Press on behalf of the Infectious Diseases Society of America. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Effect of the lithospheric thermal state on the Moho interface: A case study in South America

NASA Astrophysics Data System (ADS)

Bagherbandi, Mohammad; Bai, Yongliang; Sjöberg, Lars E.; Tenzer, Robert; Abrehdary, Majid; Miranda, Silvia; Alcacer Sanchez, Juan M.

2017-07-01

Gravimetric methods applied for Moho recovery in areas with sparse and irregular distribution of seismic data often assume only a constant crustal density. Results of latest studies, however, indicate that corrections for crustal density heterogeneities could improve the gravimetric result, especially in regions with a complex geologic/tectonic structure. Moreover, the isostatic mass balance reflects also the density structure within the lithosphere. The gravimetric methods should therefore incorporate an additional correction for the lithospheric mantle as well as deeper mantle density heterogeneities. Following this principle, we solve the Vening Meinesz-Moritz (VMM) inverse problem of isostasy constrained by seismic data to determine the Moho depth of the South American tectonic plate including surrounding oceans, while taking into consideration the crustal and mantle density heterogeneities. Our numerical result confirms that contribution of sediments significantly modifies the estimation of the Moho geometry especially along the continental margins with large sediment deposits. To account for the mantle density heterogeneities we develop and apply a method in order to correct the Moho geometry for the contribution of the lithospheric thermal state (i.e., the lithospheric thermal-pressure correction). In addition, the misfit between the isostatic and seismic Moho models, attributed mainly to deep mantle density heterogeneities and other geophysical phenomena, is corrected for by applying the non-isostatic correction. The results reveal that the application of the lithospheric thermal-pressure correction improves the RMS fit of the VMM gravimetric Moho solution to the CRUST1.0 (improves ∼ 1.9 km) and GEMMA (∼1.1 km) models and the point-wise seismic data (∼0.7 km) in South America.

N-glycosylation of plant recombinant pharmaceuticals.

PubMed

Bardor, Muriel; Cabrera, Gleysin; Stadlmann, Johannes; Lerouge, Patrice; Cremata, José A; Gomord, Véronique; Fitchette, Anne-Catherine

2009-01-01

N-glycosylation is a maturation event necessary for the correct function, efficiency, and stability of a high number of biopharmaceuticals. This chapter presented here proposes various methods to determine whether, how, and where a plant pharmaceutical is N-glycosylated. These methods rely on blot detection with glycan-specific probes, specific deglycosylation of glycoproteins followed by mass spectrometry, N-glycan profile analysis, and glycopeptide identification by LC-MS.

Energy density in the Maxwell-Chern-Simons theory

NASA Astrophysics Data System (ADS)

Wesolowski, Denne; Hosotani, Yutaka; Chakravarty, Sumantra

1994-12-01

A two-dimensional nonrelativistic fermion system coupled to both electromagnetic gauge fields and Chern-Simons gauge fields is analyzed. Polarization tensors relevant in the quantum Hall effect and anyon superconductivity are obtained as simple closed integrals and are evaluated numerically for all momenta and frequencies. The correction to the energy density is evaluated in the random phase approximation (RPA) by summing an infinite series of ring diagrams. It is found that the correction has significant dependence on the particle number density. In the context of anyon superconductivity, the energy density relative to the mean field value is minimized at a hole concentration per lattice plaquette (0.05-0.06)(pca/ħ)2 where pc and a are the momentum cutoff and lattice constant, respectively. At the minimum the correction is about -5% to -25%, depending on the ratio 2mwc/p2c where wc is the frequency cutoff. In the Jain-Fradkin-Lopez picture of the fractional quantum Hall effect the RPA correction to the energy density is very large. It diverges logarithmically as the cutoff is removed, implying that corrections beyond RPA become important at large momentum and frequency.

Isotope Inversion Experiment evaluating the suitability of calibration in surrogate matrix for quantification via LC-MS/MS-Exemplary application for a steroid multi-method.

PubMed

Suhr, Anna Catharina; Vogeser, Michael; Grimm, Stefanie H

2016-05-30

For quotable quantitative analysis of endogenous analytes in complex biological samples by isotope dilution LC-MS/MS, the creation of appropriate calibrators is a challenge, since analyte-free authentic material is in general not available. Thus, surrogate matrices are often used to prepare calibrators and controls. However, currently employed validation protocols do not include specific experiments to verify the suitability of a surrogate matrix calibration for quantification of authentic matrix samples. The aim of the study was the development of a novel validation experiment to test whether surrogate matrix based calibrators enable correct quantification of authentic matrix samples. The key element of the novel validation experiment is the inversion of nonlabelled analytes and their stable isotope labelled (SIL) counterparts in respect to their functions, i.e. SIL compound is the analyte and nonlabelled substance is employed as internal standard. As a consequence, both surrogate and authentic matrix are analyte-free regarding SIL analytes, which allows a comparison of both matrices. We called this approach Isotope Inversion Experiment. As figure of merit we defined the accuracy of inverse quality controls in authentic matrix quantified by means of a surrogate matrix calibration curve. As a proof-of-concept application a LC-MS/MS assay addressing six corticosteroids (cortisol, cortisone, corticosterone, 11-deoxycortisol, 11-deoxycorticosterone, and 17-OH-progesterone) was chosen. The integration of the Isotope Inversion Experiment in the validation protocol for the steroid assay was successfully realized. The accuracy results of the inverse quality controls were all in all very satisfying. As a consequence the suitability of a surrogate matrix calibration for quantification of the targeted steroids in human serum as authentic matrix could be successfully demonstrated. The Isotope Inversion Experiment fills a gap in the validation process for LC-MS/MS assays quantifying endogenous analytes. We consider it a valuable and convenient tool to evaluate the correct quantification of authentic matrix samples based on a calibration curve in surrogate matrix. Copyright © 2016 Elsevier B.V. All rights reserved.

Assessment of density functional methods for the study of olefin metathesis catalysed by ruthenium alkylidene complexes

NASA Astrophysics Data System (ADS)

Śliwa, Paweł; Handzlik, Jarosław

2010-06-01

Performance of 31 DFT methods in thermochemistry of olefin metathesis involving the model catalyst (PH 3) 2(Cl) 2Ru dbnd CH 2 is studied using the CCSD(T) reference energies. The best methods are M06, ωB97X-D and PBE0, followed by MPW1B95, LC-ωPBE, M05-2X and B1B95. Among 20 functionals tested in reproduction of experimental PCy 3 dissociation energy for the Grubbs catalyst (H 2IMes)(PCy 3)(Cl) 2Ru dbnd CHPh, the M06-class and M05-2X methods are most accurate. ωB97X-D overestimates the dissociation energy, whereas MPW1B95, LC-ωPBE, PBE0 and B1B95 underestimate it, similarly to other methods, which give larger errors. LC-ωPBE, B1B95, MPW1B95 and PBE0 provide the best geometries.

Numerical Simulations of a Multiscale Model of Stratified Langmuir Circulation

NASA Astrophysics Data System (ADS)

Malecha, Ziemowit; Chini, Gregory; Julien, Keith

2012-11-01

Langmuir circulation (LC), a prominent form of wind and surface-wave driven shear turbulence in the ocean surface boundary layer (BL), is commonly modeled using the Craik-Leibovich (CL) equations, a phase-averaged variant of the Navier-Stokes (NS) equations. Although surface-wave filtering renders the CL equations more amenable to simulation than are the instantaneous NS equations, simulations in wide domains, hundreds of times the BL depth, currently earn the ``grand challenge'' designation. To facilitate simulations of LC in such spatially-extended domains, we have derived multiscale CL equations by exploiting the scale separation between submesoscale and BL flows in the upper ocean. The numerical algorithm for simulating this multiscale model resembles super-parameterization schemes used in meteorology, but retains a firm mathematical basis. We have validated our algorithm and here use it to perform multiscale simulations of the interaction between LC and upper ocean density stratification. ZMM, GPC, KJ gratefully acknowledge funding from NSF CMG Award 0934827.

General relativistic corrections in density-shear correlations

NASA Astrophysics Data System (ADS)

Ghosh, Basundhara; Durrer, Ruth; Sellentin, Elena

2018-06-01

We investigate the corrections which relativistic light-cone computations induce on the correlation of the tangential shear with galaxy number counts, also known as galaxy-galaxy lensing. The standard-approach to galaxy-galaxy lensing treats the number density of sources in a foreground bin as observable, whereas it is in reality unobservable due to the presence of relativistic corrections. We find that already in the redshift range covered by the DES first year data, these currently neglected relativistic terms lead to a systematic correction of up to 50% in the density-shear correlation function for the highest redshift bins. This correction is dominated by the fact that a redshift bin of number counts does not only lens sources in a background bin, but is itself again lensed by all masses between the observer and the counted source population. Relativistic corrections are currently ignored in the standard galaxy-galaxy analyses, and the additional lensing of a counted source populations is only included in the error budget (via the covariance matrix). At increasingly higher redshifts and larger scales, these relativistic and lensing corrections become however increasingly more important, and we here argue that it is then more efficient, and also cleaner, to account for these corrections in the density-shear correlations.

An expansion plan for the 60 Hz power distribution system at KSC: LC-39 substations load allocation plan

NASA Technical Reports Server (NTRS)

Kalu, Alex

1990-01-01

The increasing load density in the LC-39 area of Kennedy Space Center (KSC) can be met by either modifying the existing substation and increasing its capacity or by planning an additional new substation. Evidence that the later approach is more economical, enhances the system reliability, and would produce more satisfactory performance indices is provided. Network theory is the basis for the optimal location determination of the proposed substation. A load reallocation plan which minimizes investment cost and power losses and meets other desirable system features is drafted. The report should be useful to the system designer and can be a useful guideline for future facility planners.

Multiple reaction monitoring targeted LC-MS analysis of potential cell death marker proteins for increased bioprocess control.

PubMed

Albrecht, Simone; Kaisermayer, Christian; Reinhart, David; Ambrose, Monica; Kunert, Renate; Lindeberg, Anna; Bones, Jonathan

2018-05-01

The monitoring of protein biomarkers for the early prediction of cell stress and death is a valuable tool for process characterization and efficient biomanufacturing control. A representative set of six proteins, namely GPDH, PRDX1, LGALS1, CFL1, TAGLN2 and MDH, which were identified in a previous CHO-K1 cell death model using discovery LC-MS E was translated into a targeted liquid chromatography multiple reaction monitoring mass spectrometry (LC-MRM-MS) platform and verified. The universality of the markers was confirmed in a cell growth model for which three Chinese hamster ovary host cell lines (CHO-K1, CHO-S, CHO-DG44) were grown in batch culture in two different types of basal media. LC-MRM-MS was also applied to spent media (n = 39) from four perfusion biomanufacturing series. Stable isotope-labelled peptide analogues and a stable isotope-labelled monoclonal antibody were used for improved protein quantitation and simultaneous monitoring of the workflow reproducibility. Significant increases in protein concentrations were observed for all viability marker proteins upon increased dead cell numbers and allowed for discrimination of spent media with dead cell densities below and above 1 × 10 6  dead cells/mL which highlights the potential of the selected viability marker proteins in bioprocess control. Graphical abstract Overview of the LC-MRM-MS workflow for the determination of proteomic markers in conditioned media from the bioreactor that correlate with CHO cell death.

Liquid crystal colloidal structures for increased silicone deposition efficiency on colour-treated hair.

PubMed

Brown, M A; Hutchins, T A; Gamsky, C J; Wagner, M S; Page, S H; Marsh, J M

2010-06-01

An approach is described to increase the deposition efficiency of silicone conditioning actives from a shampoo on colour-treated hair via liquid crystal (LC) colloidal structures, created with a high charge density cationic polymer, poly(diallyldimethyl ammonium chloride) and negatively charged surfactants. LCs are materials existing structurally between the solid crystalline and liquid phases, and several techniques, including polarized light microscopy, small angle X-Ray analysis, and differential scanning calorimetry, were used to confirm the presence of the LC structures in the shampoo formula. Silicone deposition from the LC-containing shampoo and a control shampoo was measured on a range of hair substrates, and data from inductively coupled plasma optical emission spectroscopy analysis and ToF-SIMS imaging illustrate the enhancement in silicone deposition for the LC shampoo on all hair types tested, with the most pronounced enhancement occurring on hair that had undergone oxidative treatments, such as colouring. A model is proposed in which the LC structure deposits from the shampoo onto the hair to: (i) provide 'slip planes' along the hair surface for wet conditioning purposes and (ii) form a hydrophobic layer which changes the surface energy of the fibres. This increase in hydrophobicity of the hair surface thereby increases the deposition efficiency of silicone conditioning ingredients. Zeta potential measurements, dynamic absorbency testing analysis and ToF-SIMS imaging were used to better understand the mechanisms of action. This approach to increasing silicone deposition is an improvement relative to conventional conditioning shampoos, especially for colour-treated hair.

Degradation and Improvement of Argiudolls in Centre Santa Fe (Argentina): Changes in Physical and Chemical Soil Properties and in its Productive Capacity Using a sSmulation Model of Crop Growth

NASA Astrophysics Data System (ADS)

Pilatti, M. A.; Marano, R.; Felli, O.; Alesso, A.; Carrizo, M. E.; Miretti, M. C.

2012-04-01

Traditional tillage without adequate crop rotation and restoration of nutrients had generated degradation of the soils in Santa Fe. For this reason, it is important to find alternative systems to improve them. The A horizon of a typical Argiudoll of the centre of Santa Fe was chosen in 1983 and 2003 to evaluate: (to) physical and chemical properties of the natural soil (SN), (b) level of deterioration or improvement of those properties due to the management system (LC: traditional till during 50 years with the last 15 years of wheat-soya; RAG: crop-grass rotation under no-till with partial reposition of N, P and S), (c) productive capacity (CP) of the SN and the soil changes according to its management (LC and RAG). Soil data were introduced into a model of crop production (FitoSim), using corn as pattern and 30 years of meteorological data, to evaluate the effect of the soil use on the productive capacity. LC and RAG significantly differ from SN. The former have smaller values of CO, Nt, P e, pH, Ca, K, soil bulk density, relative aggregates stability, least limiting water range and crust infiltration. However the indexes are worse in LC. RAG has greater values of P, Nt and particulate N. The mean potential yield was 16200 kg/ha. The index of production capacity of SN was 75%, i.e. the limitations of the soil and rain only allow taking advantage of 75% of the environment potential capacity. In LC that loss reached 72%. The loss of productive capacity of the evaluated management systems was 21 and 69% for RAG and LC, standing out that although RAG is degraded with regard to the SN, however it is a more conservationist management system that LC. Subsidiado por CA+ID 2009 (UNL) 12/C114; SECTEI- Ley23877-09-04; INTA PNECO-093012

EasyLCMS: an asynchronous web application for the automated quantification of LC-MS data

PubMed Central

2012-01-01

Background Downstream applications in metabolomics, as well as mathematical modelling, require data in a quantitative format, which may also necessitate the automated and simultaneous quantification of numerous metabolites. Although numerous applications have been previously developed for metabolomics data handling, automated calibration and calculation of the concentrations in terms of μmol have not been carried out. Moreover, most of the metabolomics applications are designed for GC-MS, and would not be suitable for LC-MS, since in LC, the deviation in the retention time is not linear, which is not taken into account in these applications. Moreover, only a few are web-based applications, which could improve stand-alone software in terms of compatibility, sharing capabilities and hardware requirements, even though a strong bandwidth is required. Furthermore, none of these incorporate asynchronous communication to allow real-time interaction with pre-processed results. Findings Here, we present EasyLCMS (http://www.easylcms.es/), a new application for automated quantification which was validated using more than 1000 concentration comparisons in real samples with manual operation. The results showed that only 1% of the quantifications presented a relative error higher than 15%. Using clustering analysis, the metabolites with the highest relative error distributions were identified and studied to solve recurrent mistakes. Conclusions EasyLCMS is a new web application designed to quantify numerous metabolites, simultaneously integrating LC distortions and asynchronous web technology to present a visual interface with dynamic interaction which allows checking and correction of LC-MS raw data pre-processing results. Moreover, quantified data obtained with EasyLCMS are fully compatible with numerous downstream applications, as well as for mathematical modelling in the systems biology field. PMID:22884039

Quantification of drugs in plasma without primary reference standards by liquid chromatography-chemiluminescence nitrogen detection: application to tramadol metabolite ratios.

PubMed

Ojanperä, Suvi; Rasanen, Ilpo; Sistonen, Johanna; Pelander, Anna; Vuori, Erkki; Ojanperä, Ilkka

2007-08-01

Lack of availability of reference standards for drug metabolites, newly released drugs, and illicit drugs hinders the analysis of these substances in biologic samples. To counter this problem, an approach is presented here for quantitative drug analysis in plasma without primary reference standards by liquid chromatography-chemiluminescence nitrogen detection (LC-CLND). To demonstrate the feasibility of the method, metabolic ratios of the opioid drug tramadol were determined in the setting of a pharmacogenetic study. Four volunteers were given a single 100-mg oral dose of tramadol, and a blood sample was collected from each subject 1 hour later. Tramadol, O-desmethyltramadol, and nortramadol were determined in plasma by LC-CLND without reference standards and by a gas chromatography-mass spectrometry reference method. In contrast to previous CLND studies lacking an extraction step, a liquid-liquid extraction system was created for 5-mL plasma samples using n-butyl chloride-isopropyl alcohol (98 + 2) at pH 10. Extraction recovery estimation was based on model compounds chosen according to their similar physicochemical characteristics (retention time, pKa, logD). Instrument calibration was performed with a single secondary standard (caffeine) using the equimolar response of the detector to nitrogen. The mean differences between the results of the LC-CLND and gas chromatography-mass spectrometry methods for tramadol, O-desmethyltramadol, and nortramadol were 8%, 32%, and 19%, respectively. The sensitivity of LC-CLND was sufficient for therapeutic concentrations of tramadol and metabolites. A good correlation was obtained between genotype, expressed by the number of functional genes, and the plasma metabolite ratios. This experiment suggests that a recovery-corrected LC-CLND analysis produces sufficiently accurate results to be useful in a clinical context, particularly in instances in which reference standards are not readily accessible.

Sensitive determination of RDX, nitroso-RDX metabolites, and other munitions in ground water by solid-phase extraction and isotope dilution liquid chromatography-atmospheric pressure electro-spray [correction of chemical] ionization mass spectrometry.

PubMed

Cassada, D A; Monson, S J; Snow, D D; Spalding, R F

1999-06-04

Recent improvements in the LC-MS interface have increased the sensitivity and selectivity of this instrument in the analysis of polar and thermally-labile aqueous constituents. Determination of RDX, nitroso-RDX metabolites, and other munitions was enhanced using LC-MS with solid-phase extraction, 15N3-RDX internal standard, and electrospray ionization (ESI) in negative ion mode. ESI produced a five-fold increase in detector response over atmospheric pressure chemical ionization (APCI) for the nitramine compounds, while the more energetic APCI produced more than twenty times the ESI response for nitroaromatics. Method detection limits in ESI for nitramines varied from 0.03 microgram l-1 for MNX to 0.05 microgram l-1 for RDX.

Land Cover Change Community-based Processing and Analysis System (LC-ComPS): Lessons Learned from Technology Infusion

NASA Astrophysics Data System (ADS)

Masek, J.; Rao, A.; Gao, F.; Davis, P.; Jackson, G.; Huang, C.; Weinstein, B.

2008-12-01

The Land Cover Change Community-based Processing and Analysis System (LC-ComPS) combines grid technology, existing science modules, and dynamic workflows to enable users to complete advanced land data processing on data available from local and distributed archives. Changes in land cover represent a direct link between human activities and the global environment, and in turn affect Earth's climate. Thus characterizing land cover change has become a major goal for Earth observation science. Many science algorithms exist to generate new products (e.g., surface reflectance, change detection) used to study land cover change. The overall objective of the LC-ComPS is to release a set of tools and services to the land science community that can be implemented as a flexible LC-ComPS to produce surface reflectance and land-cover change information with ground resolution on the order of Landsat-class instruments. This package includes software modules for pre-processing Landsat-type satellite imagery (calibration, atmospheric correction, orthorectification, precision registration, BRDF correction) for performing land-cover change analysis and includes pre-built workflow chains to automatically generate surface reflectance and land-cover change products based on user input. In order to meet the project objectives, the team created the infrastructure (i.e., client-server system with graphical and machine interfaces) to expand the use of these existing science algorithm capabilities in a community with distributed, large data archives and processing centers. Because of the distributed nature of the user community, grid technology was chosen to unite the dispersed community resources. At that time, grid computing was not used consistently and operationally within the Earth science research community. Therefore, there was a learning curve to configure and implement the underlying public key infrastructure (PKI) interfaces, required for the user authentication, secure file transfer and remote job execution on the grid network of machines. In addition, science support was needed to vet that the grid technology did not have any adverse affects of the science module outputs. Other open source, unproven technologies, such as a workflow package to manage jobs submitted by the user, were infused into the overall system with successful results. This presentation will discuss the basic capabilities of LC-ComPS, explain how the technology was infused, and provide lessons learned for using and integrating the various technologies while developing and operating the system, and finally outline plans moving forward (maintenance and operations decisions) based on the experience to date.

High rate capability of a BaTiO3-decorated LiCoO2 cathode prepared via metal organic decomposition

NASA Astrophysics Data System (ADS)

Teranishi, Takashi; Katsuji, Naoto; Yoshikawa, Yumi; Yoneda, Mika; Hayashi, Hidetaka; Kishimoto, Akira; Yoda, Koji; Motobayashi, Hidefumi; Tasaki, Yuzo

2016-10-01

Metal organic decomposition (MOD) using octylic acid salts was applied to synthesize a BaTiO3-LiCoO2 (BT-LC) composite powder. The Ba and Ti octylates were utilized as metal precursors, in an attempt to synthesize homogeneous BT nanoparticles on the LC matrix. The BT-LC composite, having a phase-separated composite structure without any impurity phase, was successfully obtained by optimizing the MOD procedure. The composite prepared using octylate precursors exhibited a sharper distribution and better dispersibility of decorated BT particles. Additionally, the average particle size of the decorated BTs using metal octylate was reduced to 23.3 nm, compared to 44.4 nm from conventional processes using Ba acetate as well as Ti alkoxide as precursors. The composite cathode displayed better cell performance than its conventional counterpart; the discharge capacity of the metal octylate-derived specimen was 55.6 mAh/g at a 50C rate, corresponding to 173% of the capacity of the conventional specimen (32.2 mAh/g). The notable improvement in high rate capability obtained in this study, compared with the conventional route, was attributed to the higher density of the triple junction formed by the BT-LC-electrolyte interface.

The locus coeruleus-norepinephrine network optimizes coupling of cerebral blood volume with oxygen demand.

PubMed

Bekar, Lane K; Wei, Helen S; Nedergaard, Maiken

2012-12-01

Given the brain's uniquely high cell density and tissue oxygen levels bordering on hypoxia, the ability to rapidly and precisely match blood flow to constantly changing patterns in neural activity is an essential feature of cerebrovascular regulation. Locus coeruleus-norepinephrine (LC-NE) projections innervate the cerebral vasculature and can mediate vasoconstriction. However, function of the LC-mediated constriction in blood-flow regulation has never been addressed. Here, using intrinsic optical imaging coupled with an anesthesia regimen that only minimally interferes with LC activity, we show that NE enhances spatial and temporal aspects of functional hyperemia in the mouse somatosensory cortex. Increasing NE levels in the cortex using an α(2)-adrenergic receptor antagonist paradoxically reduces the extent of functional hyperemia while enhancing the surround blood-flow reduction. However, the NE-mediated vasoconstriction optimizes spatial and temporal focusing of the hyperemic response resulting in a sixfold decrease in the disparity between blood volume and oxygen demand. In addition, NE-mediated vasoconstriction accelerated redistribution to subsequently active regions, enhancing temporal synchronization of blood delivery. These observations show an important role for NE in optimizing neurovascular coupling. As LC neuron loss is prominent in Alzheimer and Parkinson diseases, the diminished ability to couple blood volume to oxygen demand may contribute to their pathogenesis.

Air density correction in ionization dosimetry.

PubMed

Christ, G; Dohm, O S; Schüle, E; Gaupp, S; Martin, M

2004-05-21

Air density must be taken into account when ionization dosimetry is performed with unsealed ionization chambers. The German dosimetry protocol DIN 6800-2 states an air density correction factor for which current barometric pressure and temperature and their reference values must be known. It also states that differences between air density and the attendant reference value, as well as changes in ionization chamber sensitivity, can be determined using a radioactive check source. Both methods have advantages and drawbacks which the paper discusses in detail. Barometric pressure at a given height above sea level can be determined by using a suitable barometer, or data downloaded from airport or weather service internet sites. The main focus of the paper is to show how barometric data from measurement or from the internet are correctly processed. Therefore the paper also provides all the requisite equations and terminological explanations. Computed and measured barometric pressure readings are compared, and long-term experience with air density correction factors obtained using both methods is described.

Screening for basic drugs in equine urine using direct-injection differential-gradient LC-LC coupled to hybrid tandem MS/MS.

PubMed

Stanley, Shawn M R; Foo, Hsiao Ching

2006-05-19

A rapid, selective and robust direct-injection LC/hybrid tandem MS method has been developed for simultaneous screening of more than 250 basic drugs in the supernatant of enzyme hydrolysed equine urine. Analytes, trapped using a short HLB extraction column, are refocused and separated on a Sunfire C(18) analytical column using a controlled differential gradient generated by proportional dilution of the first column's eluent with water. Independent data acquisition (IDA) was configured to trigger a sensitive enhanced product ion (EPI) scan when a multiple reaction monitoring (MRM) survey scan signal exceeded the defined criteria. The decision on whether or not to report a sample as a positive result was based upon both the presence of a MRM response within the correct retention time range and a qualitative match between the EPI spectrum obtained and the corresponding reference standard. Ninety seven percent of the drugs targeted by this method met our detection criteria when spiked into urine at 100 ng/ml; 199 were found at 10 ng/ml, 83 at 1 ng/ml and 4 at 0.1 ng/ml.

Orders of Magnitude Extension of the Effective Dynamic Range of TDC-Based TOFMS Data Through Maximum Likelihood Estimation

NASA Astrophysics Data System (ADS)

Ipsen, Andreas; Ebbels, Timothy M. D.

2014-10-01

In a recent article, we derived a probability distribution that was shown to closely approximate that of the data produced by liquid chromatography time-of-flight mass spectrometry (LC/TOFMS) instruments employing time-to-digital converters (TDCs) as part of their detection system. The approach of formulating detailed and highly accurate mathematical models of LC/MS data via probability distributions that are parameterized by quantities of analytical interest does not appear to have been fully explored before. However, we believe it could lead to a statistically rigorous framework for addressing many of the data analytical problems that arise in LC/MS studies. In this article, we present new procedures for correcting for TDC saturation using such an approach and demonstrate that there is potential for significant improvements in the effective dynamic range of TDC-based mass spectrometers, which could make them much more competitive with the alternative analog-to-digital converters (ADCs). The degree of improvement depends on our ability to generate mass and chromatographic peaks that conform to known mathematical functions and our ability to accurately describe the state of the detector dead time—tasks that may be best addressed through engineering efforts.

High-resolution gamma ray attenuation density measurements on mining exploration drill cores, including cut cores

NASA Astrophysics Data System (ADS)

Ross, P.-S.; Bourke, A.

2017-01-01

Physical property measurements are increasingly important in mining exploration. For density determinations on rocks, one method applicable on exploration drill cores relies on gamma ray attenuation. This non-destructive method is ideal because each measurement takes only 10 s, making it suitable for high-resolution logging. However calibration has been problematic. In this paper we present new empirical, site-specific correction equations for whole NQ and BQ cores. The corrections force back the gamma densities to the "true" values established by the immersion method. For the NQ core caliber, the density range extends to high values (massive pyrite, 5 g/cm3) and the correction is thought to be very robust. We also present additional empirical correction factors for cut cores which take into account the missing material. These "cut core correction factors", which are not site-specific, were established by making gamma density measurements on truncated aluminum cylinders of various residual thicknesses. Finally we show two examples of application for the Abitibi Greenstone Belt in Canada. The gamma ray attenuation measurement system is part of a multi-sensor core logger which also determines magnetic susceptibility, geochemistry and mineralogy on rock cores, and performs line-scan imaging.

Generalized model screening potentials for Fermi-Dirac plasmas

NASA Astrophysics Data System (ADS)

Akbari-Moghanjoughi, M.

2016-04-01

In this paper, some properties of relativistically degenerate quantum plasmas, such as static ion screening, structure factor, and Thomson scattering cross-section, are studied in the framework of linearized quantum hydrodynamic theory with the newly proposed kinetic γ-correction to Bohm term in low frequency limit. It is found that the correction has a significant effect on the properties of quantum plasmas in all density regimes, ranging from solid-density up to that of white dwarf stars. It is also found that Shukla-Eliasson attractive force exists up to a few times the density of metals, and the ionic correlations are seemingly apparent in the radial distribution function signature. Simplified statically screened attractive and repulsive potentials are presented for zero-temperature Fermi-Dirac plasmas, valid for a wide range of quantum plasma number-density and atomic number values. Moreover, it is observed that crystallization of white dwarfs beyond a critical core number-density persists with this new kinetic correction, but it is shifted to a much higher number-density value of n0 ≃ 1.94 × 1037 cm-3 (1.77 × 1010 gr cm-3), which is nearly four orders of magnitude less than the nuclear density. It is found that the maximal Thomson scattering with the γ-corrected structure factor is a remarkable property of white dwarf stars. However, with the new γ-correction, the maximal scattering shifts to the spectrum region between hard X-ray and low-energy gamma-rays. White dwarfs composed of higher atomic-number ions are observed to maximally Thomson-scatter at slightly higher wavelengths, i.e., they maximally scatter slightly low-energy photons in the presence of correction.

Convergence of Defect-Correction and Multigrid Iterations for Inviscid Flows

NASA Technical Reports Server (NTRS)

Diskin, Boris; Thomas, James L.

2011-01-01

Convergence of multigrid and defect-correction iterations is comprehensively studied within different incompressible and compressible inviscid regimes on high-density grids. Good smoothing properties of the defect-correction relaxation have been shown using both a modified Fourier analysis and a more general idealized-coarse-grid analysis. Single-grid defect correction alone has some slowly converging iterations on grids of medium density. The convergence is especially slow for near-sonic flows and for very low compressible Mach numbers. Additionally, the fast asymptotic convergence seen on medium density grids deteriorates on high-density grids. Certain downstream-boundary modes are very slowly damped on high-density grids. Multigrid scheme accelerates convergence of the slow defect-correction iterations to the extent determined by the coarse-grid correction. The two-level asymptotic convergence rates are stable and significantly below one in most of the regions but slow convergence is noted for near-sonic and very low-Mach compressible flows. Multigrid solver has been applied to the NACA 0012 airfoil and to different flow regimes, such as near-tangency and stagnation. Certain convergence difficulties have been encountered within stagnation regions. Nonetheless, for the airfoil flow, with a sharp trailing-edge, residuals were fast converging for a subcritical flow on a sequence of grids. For supercritical flow, residuals converged slower on some intermediate grids than on the finest grid or the two coarsest grids.

Thermodynamically constrained correction to ab initio equations of state

DOE Office of Scientific and Technical Information (OSTI.GOV)

French, Martin; Mattsson, Thomas R.

2014-07-07

We show how equations of state generated by density functional theory methods can be augmented to match experimental data without distorting the correct behavior in the high- and low-density limits. The technique is thermodynamically consistent and relies on knowledge of the density and bulk modulus at a reference state and an estimation of the critical density of the liquid phase. We apply the method to four materials representing different classes of solids: carbon, molybdenum, lithium, and lithium fluoride. It is demonstrated that the corrected equations of state for both the liquid and solid phases show a significantly reduced dependence ofmore » the exchange-correlation functional used.« less

Preliminary use of nematic liquid crystal adaptive optics with a 2.16-meter reflecting telescope.

PubMed

Cao, Zhaoliang; Mu, Quanquan; Hu, Lifa; Li, Dayu; Peng, Zenghui; Liu, Yonggang; Xuan, Li

2009-02-16

A nematic liquid crystal adaptive optics system (NLC AOS) was assembled for a 2.16-m telescope to correct for atmospheric turbulence. LC AOS was designed and optimized with Zemax optical software. Second, an adaptive correction experiment was performed in the laboratory to test the performance of the NLC AOS. After the correction, the peak to valley (PV) and root mean square (RMS) of the wavefront were down to 0.2 lambda (lambda=633 nm) and 0.05 lambda, respectively. Finally, the star of Pollux (beta Gem) was tracked using the 2.16-m Reflecting Telescope, and real time correction of the atmospheric turbulence was performed with the NLC AOS. After the adaptive correction, the average PV and RMS of the wavefront were reduced from 11 lambda and 2.5 lambda to 2.3 lambda and 0.6 lambda, respectively. Although the intensity distribution of the beta Gem was converged and its peak was sharp, a halo still existed around the peak. These results indicated that the NLC AOS only partially corrected the vertical atmospheric turbulence. The limitations of our NLC AOS are discussed and some proposals are made.

Breast density quantification using magnetic resonance imaging (MRI) with bias field correction: A postmortem study

PubMed Central

Ding, Huanjun; Johnson, Travis; Lin, Muqing; Le, Huy Q.; Ducote, Justin L.; Su, Min-Ying; Molloi, Sabee

2013-01-01

Purpose: Quantification of breast density based on three-dimensional breast MRI may provide useful information for the early detection of breast cancer. However, the field inhomogeneity can severely challenge the computerized image segmentation process. In this work, the effect of the bias field in breast density quantification has been investigated with a postmortem study. Methods: T1-weighted images of 20 pairs of postmortem breasts were acquired on a 1.5 T breast MRI scanner. Two computer-assisted algorithms were used to quantify the volumetric breast density. First, standard fuzzy c-means (FCM) clustering was used on raw images with the bias field present. Then, the coherent local intensity clustering (CLIC) method estimated and corrected the bias field during the iterative tissue segmentation process. Finally, FCM clustering was performed on the bias-field-corrected images produced by CLIC method. The left–right correlation for breasts in the same pair was studied for both segmentation algorithms to evaluate the precision of the tissue classification. Finally, the breast densities measured with the three methods were compared to the gold standard tissue compositions obtained from chemical analysis. The linear correlation coefficient, Pearson's r, was used to evaluate the two image segmentation algorithms and the effect of bias field. Results: The CLIC method successfully corrected the intensity inhomogeneity induced by the bias field. In left–right comparisons, the CLIC method significantly improved the slope and the correlation coefficient of the linear fitting for the glandular volume estimation. The left–right breast density correlation was also increased from 0.93 to 0.98. When compared with the percent fibroglandular volume (%FGV) from chemical analysis, results after bias field correction from both the CLIC the FCM algorithms showed improved linear correlation. As a result, the Pearson's r increased from 0.86 to 0.92 with the bias field correction. Conclusions: The investigated CLIC method significantly increased the precision and accuracy of breast density quantification using breast MRI images by effectively correcting the bias field. It is expected that a fully automated computerized algorithm for breast density quantification may have great potential in clinical MRI applications. PMID:24320536

Breast density quantification using magnetic resonance imaging (MRI) with bias field correction: a postmortem study.

PubMed

Ding, Huanjun; Johnson, Travis; Lin, Muqing; Le, Huy Q; Ducote, Justin L; Su, Min-Ying; Molloi, Sabee

2013-12-01

Quantification of breast density based on three-dimensional breast MRI may provide useful information for the early detection of breast cancer. However, the field inhomogeneity can severely challenge the computerized image segmentation process. In this work, the effect of the bias field in breast density quantification has been investigated with a postmortem study. T1-weighted images of 20 pairs of postmortem breasts were acquired on a 1.5 T breast MRI scanner. Two computer-assisted algorithms were used to quantify the volumetric breast density. First, standard fuzzy c-means (FCM) clustering was used on raw images with the bias field present. Then, the coherent local intensity clustering (CLIC) method estimated and corrected the bias field during the iterative tissue segmentation process. Finally, FCM clustering was performed on the bias-field-corrected images produced by CLIC method. The left-right correlation for breasts in the same pair was studied for both segmentation algorithms to evaluate the precision of the tissue classification. Finally, the breast densities measured with the three methods were compared to the gold standard tissue compositions obtained from chemical analysis. The linear correlation coefficient, Pearson's r, was used to evaluate the two image segmentation algorithms and the effect of bias field. The CLIC method successfully corrected the intensity inhomogeneity induced by the bias field. In left-right comparisons, the CLIC method significantly improved the slope and the correlation coefficient of the linear fitting for the glandular volume estimation. The left-right breast density correlation was also increased from 0.93 to 0.98. When compared with the percent fibroglandular volume (%FGV) from chemical analysis, results after bias field correction from both the CLIC the FCM algorithms showed improved linear correlation. As a result, the Pearson's r increased from 0.86 to 0.92 with the bias field correction. The investigated CLIC method significantly increased the precision and accuracy of breast density quantification using breast MRI images by effectively correcting the bias field. It is expected that a fully automated computerized algorithm for breast density quantification may have great potential in clinical MRI applications.

Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method

NASA Astrophysics Data System (ADS)

Oyama, Takuro; Ikabata, Yasuhiro; Seino, Junji; Nakai, Hiromi

2017-07-01

This Letter proposes a density functional treatment based on the two-component relativistic scheme at the infinite-order Douglas-Kroll-Hess (IODKH) level. The exchange-correlation energy and potential are calculated using the electron density based on the picture-change corrected density operator transformed by the IODKH method. Numerical assessments indicated that the picture-change uncorrected density functional terms generate significant errors, on the order of hartree for heavy atoms. The present scheme was found to reproduce the energetics in the four-component treatment with high accuracy.

Application of point-to-point matching algorithms for background correction in on-line liquid chromatography-Fourier transform infrared spectrometry (LC-FTIR).

PubMed

Kuligowski, J; Quintás, G; Garrigues, S; de la Guardia, M

2010-03-15

A new background correction method for the on-line coupling of gradient liquid chromatography and Fourier transform infrared spectrometry has been developed. It is based on the use of a point-to-point matching algorithm that compares the absorption spectra of the sample data set with those of a previously recorded reference data set in order to select an appropriate reference spectrum. The spectral range used for the point-to-point comparison is selected with minimal user-interaction, thus facilitating considerably the application of the whole method. The background correction method has been successfully tested on a chromatographic separation of four nitrophenols running acetonitrile (0.08%, v/v TFA):water (0.08%, v/v TFA) gradients with compositions ranging from 35 to 85% (v/v) acetonitrile, giving accurate results for both, baseline resolved and overlapped peaks. Copyright (c) 2009 Elsevier B.V. All rights reserved.

Applying a statistical PTB detection procedure to complement the gold standard.

PubMed

Noor, Norliza Mohd; Yunus, Ashari; Bakar, S A R Abu; Hussin, Amran; Rijal, Omar Mohd

2011-04-01

This paper investigates a novel statistical discrimination procedure to detect PTB when the gold standard requirement is taken into consideration. Archived data were used to establish two groups of patients which are the control and test group. The control group was used to develop the statistical discrimination procedure using four vectors of wavelet coefficients as feature vectors for the detection of pulmonary tuberculosis (PTB), lung cancer (LC), and normal lung (NL). This discrimination procedure was investigated using the test group where the number of sputum positive and sputum negative cases that were correctly classified as PTB cases were noted. The proposed statistical discrimination method is able to detect PTB patients and LC with high true positive fraction. The method is also able to detect PTB patients that are sputum negative and therefore may be used as a complement to the gold standard. Copyright © 2010 Elsevier Ltd. All rights reserved.

Dependence with air density of the response of the PTW SourceCheck ionization chamber for low energy brachytherapy sources.

PubMed

Tornero-López, Ana M; Guirado, Damián; Perez-Calatayud, Jose; Ruiz-Arrebola, Samuel; Simancas, Fernando; Gazdic-Santic, Maja; Lallena, Antonio M

2013-12-01

Air-communicating well ionization chambers are commonly used to assess air kerma strength of sources used in brachytherapy. The signal produced is supposed to be proportional to the air density within the chamber and, therefore, a density-independent air kerma strength is obtained when the measurement is corrected to standard atmospheric conditions using the usual temperature and pressure correction factor. Nevertheless, when assessing low energy sources, the ionization chambers may not fulfill that condition and a residual density dependence still remains after correction. In this work, the authors examined the behavior of the PTW 34051 SourceCheck ionization chamber when measuring the air kerma strength of (125)I seeds. Four different SourceCheck chambers were analyzed. With each one of them, two series of measurements of the air kerma strength for (125)I selectSeed(TM) brachytherapy sources were performed inside a pressure chamber and varying the pressure in a range from 747 to 1040 hPa (560 to 780 mm Hg). The temperature and relative humidity were kept basically constant. An analogous experiment was performed by taking measurements at different altitudes above sea level. Contrary to other well-known ionization chambers, like the HDR1000 PLUS, in which the temperature-pressure correction factor overcorrects the measurements, in the SourceCheck ionization chamber they are undercorrected. At a typical atmospheric situation of 933 hPa (700 mm Hg) and 20 °C, this undercorrection turns out to be 1.5%. Corrected measurements show a residual linear dependence on the density and, as a consequence, an additional density dependent correction must be applied. The slope of this residual linear density dependence is different for each SourceCheck chamber investigated. The results obtained by taking measurements at different altitudes are compatible with those obtained with the pressure chamber. Variations of the altitude and changes in the weather conditions may produce significant density corrections, and that effect should be taken into account. This effect is chamber-dependent, indicating that a specific calibration is necessary for each particular chamber. To our knowledge, this correction has not been considered so far for SourceCheck ionization chambers, but its magnitude cannot be neglected in clinical practice. The atmospheric pressure and temperature at which the chamber was calibrated need to be taken into account, and they should be reported in the calibration certificate. In addition, each institution should analyze the particular response of its SourceCheck ionization chamber and compute the adequate correction factors. In the absence of a suitable pressure chamber, a possibility for this assessment is to take measurements at different altitudes, spanning a wide enough air density range.

Dependence with air density of the response of the PTW SourceCheck ionization chamber for low energy brachytherapy sources

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tornero-López, Ana M.; Guirado, Damián; Ruiz-Arrebola, Samuel

2013-12-15

Purpose: Air-communicating well ionization chambers are commonly used to assess air kerma strength of sources used in brachytherapy. The signal produced is supposed to be proportional to the air density within the chamber and, therefore, a density-independent air kerma strength is obtained when the measurement is corrected to standard atmospheric conditions using the usual temperature and pressure correction factor. Nevertheless, when assessing low energy sources, the ionization chambers may not fulfill that condition and a residual density dependence still remains after correction. In this work, the authors examined the behavior of the PTW 34051 SourceCheck ionization chamber when measuring themore » air kerma strength of {sup 125}I seeds.Methods: Four different SourceCheck chambers were analyzed. With each one of them, two series of measurements of the air kerma strength for {sup 125}I selectSeed{sup TM} brachytherapy sources were performed inside a pressure chamber and varying the pressure in a range from 747 to 1040 hPa (560 to 780 mm Hg). The temperature and relative humidity were kept basically constant. An analogous experiment was performed by taking measurements at different altitudes above sea level.Results: Contrary to other well-known ionization chambers, like the HDR1000 PLUS, in which the temperature-pressure correction factor overcorrects the measurements, in the SourceCheck ionization chamber they are undercorrected. At a typical atmospheric situation of 933 hPa (700 mm Hg) and 20 °C, this undercorrection turns out to be 1.5%. Corrected measurements show a residual linear dependence on the density and, as a consequence, an additional density dependent correction must be applied. The slope of this residual linear density dependence is different for each SourceCheck chamber investigated. The results obtained by taking measurements at different altitudes are compatible with those obtained with the pressure chamber.Conclusions: Variations of the altitude and changes in the weather conditions may produce significant density corrections, and that effect should be taken into account. This effect is chamber-dependent, indicating that a specific calibration is necessary for each particular chamber. To our knowledge, this correction has not been considered so far for SourceCheck ionization chambers, but its magnitude cannot be neglected in clinical practice. The atmospheric pressure and temperature at which the chamber was calibrated need to be taken into account, and they should be reported in the calibration certificate. In addition, each institution should analyze the particular response of its SourceCheck ionization chamber and compute the adequate correction factors. In the absence of a suitable pressure chamber, a possibility for this assessment is to take measurements at different altitudes, spanning a wide enough air density range.« less

Development of a Highly Automated and Multiplexed Targeted Proteome Pipeline and Assay for 112 Rat Brain Synaptic Proteins

PubMed Central

Colangelo, Christopher M.; Ivosev, Gordana; Chung, Lisa; Abbott, Thomas; Shifman, Mark; Sakaue, Fumika; Cox, David; Kitchen, Rob R.; Burton, Lyle; Tate, Stephen A; Gulcicek, Erol; Bonner, Ron; Rinehart, Jesse; Nairn, Angus C.; Williams, Kenneth R.

2015-01-01

We present a comprehensive workflow for large scale (>1000 transitions/run) label-free LC-MRM proteome assays. Innovations include automated MRM transition selection, intelligent retention time scheduling (xMRM) that improves Signal/Noise by >2-fold, and automatic peak modeling. Improvements to data analysis include a novel Q/C metric, Normalized Group Area Ratio (NGAR), MLR normalization, weighted regression analysis, and data dissemination through the Yale Protein Expression Database. As a proof of principle we developed a robust 90 minute LC-MRM assay for Mouse/Rat Post-Synaptic Density (PSD) fractions which resulted in the routine quantification of 337 peptides from 112 proteins based on 15 observations per protein. Parallel analyses with stable isotope dilution peptide standards (SIS), demonstrate very high correlation in retention time (1.0) and protein fold change (0.94) between the label-free and SIS analyses. Overall, our first method achieved a technical CV of 11.4% with >97.5% of the 1697 transitions being quantified without user intervention, resulting in a highly efficient, robust, and single injection LC-MRM assay. PMID:25476245

LAND-USE CHANGE AND CARBON FLUX BETWEEN 1970S AND 1990S IN CENTRAL HIGHLANDS OF CHIAPAS, MEXICO

EPA Science Inventory

We present results of a study in an intensively impacted and highly fragmented landscape in which we apply field-measured carbon (C) density values to land-use/land-cover (LU/LC) statistics to estimate the flux of C between terrestrial ecosystems and the atmosphere from the 1970s...

Lexical Complexity Development from Dynamic Systems Theory Perspective: Lexical Density, Diversity, and Sophistication

ERIC Educational Resources Information Center

Kalantari, Reza; Gholami, Javad

2017-01-01

This longitudinal case study explored Iranian EFL learners' lexical complexity (LC) through the lenses of Dynamic Systems Theory (DST). Fifty independent essays written by five intermediate to advanced female EFL learners in a TOEFL iBT preparation course over six months constituted the corpus of this study. Three Coh-Metrix indices (Graesser,…

Hydrodynamic flow in capillary-channel fiber columns for liquid chromatography.

PubMed

Stanelle, Rayman D; Sander, Lane C; Marcus, R Kenneth

2005-12-23

The flow characteristics of capillary-channel polymer (C-CP) fiber liquid chromatographic (LC) columns have been investigated. The C-CP fibers are manufactured with eight longitudinal grooves (capillary channels) extending the length of the fibers. Three C-CP fiber examples were studied, with fiber dimensions ranging from approximately 35 microm to 65 microm, and capillary-channel dimensions ranging from approximately 6 microm to 35 microm. The influence of fiber packing density and column inner diameter on peak asymmetry, peak width, and run-to-run reproducibility have been studied for stainless steel LC columns packed with polyester (PET) and polypropylene (PP) C-CP fibers. The van Deemter A-term was evaluated as a function of fiber packing density (approximately 0.3 g/cm(3)-0.75 g/cm(3)) for columns of 4.6 mm inner diameter (i.d.) and at constant packing densities for 1.5 mm, 3.2 mm, 4.6 mm, and 7.7 mm i.d. columns. Although column diameter had little influence on the eluting peak widths, peak asymmetry increased with increasing column diameter. The A-terms for the C-CP fiber packed columns are somewhat larger than current commercial, microparticulate-packed columns, and means for improvement are discussed. Applications in the area of protein (macromolecule) separations appear the most promising at this stage of the system development.

Adiabatic corrections to density functional theory energies and wave functions.

PubMed

Mohallem, José R; Coura, Thiago de O; Diniz, Leonardo G; de Castro, Gustavo; Assafrão, Denise; Heine, Thomas

2008-09-25

The adiabatic finite-nuclear-mass-correction (FNMC) to the electronic energies and wave functions of atoms and molecules is formulated for density-functional theory and implemented in the deMon code. The approach is tested for a series of local and gradient corrected density functionals, using MP2 results and diagonal-Born-Oppenheimer corrections from the literature for comparison. In the evaluation of absolute energy corrections of nonorganic molecules the LDA PZ81 functional works surprisingly better than the others. For organic molecules the GGA BLYP functional has the best performance. FNMC with GGA functionals, mainly BLYP, show a good performance in the evaluation of relative corrections, except for nonorganic molecules containing H atoms. The PW86 functional stands out with the best evaluation of the barrier of linearity of H2O and the isotopic dipole moment of HDO. In general, DFT functionals display an accuracy superior than the common belief and because the corrections are based on a change of the electronic kinetic energy they are here ranked in a new appropriate way. The approach is applied to obtain the adiabatic correction for full atomization of alcanes C(n)H(2n+2), n = 4-10. The barrier of 1 mHartree is approached for adiabatic corrections, justifying its insertion into DFT.

A new strategy for faster urinary biomarkers identification by Nano-LC-MALDI-TOF/TOF mass spectrometry

PubMed Central

Benkali, K; Marquet, P; Rérolle, JP; Le Meur, Y; Gastinel, LN

2008-01-01

Background LC-MALDI-TOF/TOF analysis is a potent tool in biomarkers discovery characterized by its high sensitivity and high throughput capacity. However, methods based on MALDI-TOF/TOF for biomarkers discovery still need optimization, in particular to reduce analysis time and to evaluate their reproducibility for peak intensities measurement. The aims of this methodological study were: (i) to optimize and critically evaluate each step of urine biomarker discovery method based on Nano-LC coupled off-line to MALDI-TOF/TOF, taking full advantage of the dual decoupling between Nano-LC, MS and MS/MS to reduce the overall analysis time; (ii) to evaluate the quantitative performance and reproducibility of nano-LC-MALDI analysis in biomarker discovery; and (iii) to evaluate the robustness of biomarkers selection. Results A pool of urine sample spiked at increasing concentrations with a mixture of standard peptides was used as a specimen for biological samples with or without biomarkers. Extraction and nano-LC-MS variabilities were estimated by analyzing in triplicates and hexaplicates, respectively. The stability of chromatographic fractions immobilised with MALDI matrix on MALDI plates was evaluated by successive MS acquisitions after different storage times at different temperatures. Low coefficient of variation (CV%: 10–22%) and high correlation (R2 > 0.96) values were obtained for the quantification of the spiked peptides, allowing quantification of these peptides in the low fentomole range, correct group discrimination and selection of "specific" markers using principal component analysis. Excellent peptide integrity and stable signal intensity were found when MALDI plates were stored for periods of up to 2 months at +4°C. This allowed storage of MALDI plates between LC separation and MS acquisition (first decoupling), and between MS and MSMS acquisitions while the selection of inter-group discriminative ions is done (second decoupling). Finally the recording of MSMS spectra to obtain structural information was focused only on discriminative ions in order to minimize analysis time. Conclusion Contrary to other classical approaches with direct online coupling of chromatographic separation and on the flight MS and/or MSMS data acquisition for all detected analytes, our dual decoupling strategy allowed us to focus on the most discriminative analytes, giving us more time to acquire more replicates of the same urine samples thus increasing detection sensitivity and mass precision. PMID:19014585

Correction of localized shape errors on optical surfaces by altering the localized density of surface or near-surface layers

DOEpatents

Taylor, John S.; Folta, James A.; Montcalm, Claude

2005-01-18

Figure errors are corrected on optical or other precision surfaces by changing the local density of material in a zone at or near the surface. Optical surface height is correlated with the localized density of the material within the same region. A change in the height of the optical surface can then be caused by a change in the localized density of the material at or near the surface.

Flexibility of myosin attachment to surfaces influences F-actin motion.

PubMed Central

Winkelmann, D A; Bourdieu, L; Ott, A; Kinose, F; Libchaber, A

1995-01-01

We have analyzed the dependence of actin filament sliding movement on the mode of myosin attachment to surfaces. Monoclonal antibodies (mAbs) that bind to three distinct sites were used to tether myosin to nitrocellulose-coated glass. One antibody reacts with an epitope on the regulatory light chain (LC2) located at the head-rod junction. The other two react with sites in the rod domain, one in the S2 region near the S2-LMM hinge, and the other at the C terminus of the myosin rod. This method of attachment provides a means of controlling the flexibility and density of myosin on the surface. Fast skeletal muscle myosin monomers were bound to the surfaces through the specific interaction with these mAbs, and the sliding movement of fluorescently labeled actin filaments was analyzed by video microscopy. Each of these antibodies produced stable myosin-coated surfaces that supported uniform motion of actin over the course of several hours. Attachment of myosin through the anti-S2 and anti-LMM mAbs yielded significantly higher velocities (10 microns/s at 30 degrees C) than attachment through anti-LC2 (4-5 microns/s at 30 degrees C). For each antibody, we observed a characteristic value of the myosin density for the onset of F-actin motion and a second critical density for velocity saturation. The specific mode of attachment influences the velocity of actin filaments and the characteristic surface density needed to support movement. Images FIGURE 1 FIGURE 4 FIGURE 8 PMID:7544167

Can H2CCC be the Carrier of Broad Diffuse Bands?

NASA Astrophysics Data System (ADS)

Krełowski, J.; Galazutdinov, G.; Kołos, R.

2011-07-01

The recent assignment of two broad diffuse interstellar bands (DIBs) near 4882 and 5450 Å to the propadienylidene (l-C3H2) molecule is examined using a statistically meaningful sample of targets. Our spectra clearly show that the strength ratio of two broad DIBs is strongly variable, contrary to what should be observed if both features are due to l-C3H2, since the proposed transitions are lifetime broadened and start from the same level. Moreover, even in directions where the 4882 DIB and 5450 DIB are strong, the third expected l-C3H2 band, in the 5165-5185 Å region, is absent. Another puzzling characteristic of l-C3H2 as the proposed carrier of both broad diffuse bands is its column density of several 1014 cm-2, inferred from the equivalent width of the 5450 DIB. This value is one order of magnitude higher than N(CH) toward the same objects and two to three orders of magnitude higher than N(H2CCC), measured at radio frequencies in absorption, for comparable samples of the diffuse medium. We conclude that the proposed identification of broad DIBs is unjustified. Based on observations collected at the European Organization for Astronomical Research in the Southern Hemisphere, Chile; programs 073.C-0337(A) and 082.C-0566(A).

Towards an optimal contact metal for CNTFETs.

PubMed

Fediai, Artem; Ryndyk, Dmitry A; Seifert, Gotthard; Mothes, Sven; Claus, Martin; Schröter, Michael; Cuniberti, Gianaurelio

2016-05-21

Downscaling of the contact length Lc of a side-contacted carbon nanotube field-effect transistor (CNTFET) is challenging because of the rapidly increasing contact resistance as Lc falls below 20-50 nm. If in agreement with existing experimental results, theoretical work might answer the question, which metals yield the lowest CNT-metal contact resistance and what physical mechanisms govern the geometry dependence of the contact resistance. However, at the scale of 10 nm, parameter-free models of electron transport become computationally prohibitively expensive. In our work we used a dedicated combination of the Green function formalism and density functional theory to perform an overall ab initio simulation of extended CNT-metal contacts of an arbitrary length (including infinite), a previously not achievable level of simulations. We provide a systematic and comprehensive discussion of metal-CNT contact properties as a function of the metal type and the contact length. We have found and been able to explain very uncommon relations between chemical, physical and electrical properties observed in CNT-metal contacts. The calculated electrical characteristics are in reasonable quantitative agreement and exhibit similar trends as the latest experimental data in terms of: (i) contact resistance for Lc = ∞, (ii) scaling of contact resistance Rc(Lc); (iii) metal-defined polarity of a CNTFET. Our results can guide technology development and contact material selection for downscaling the length of side-contacts below 10 nm.

Variational second order density matrix study of F3-: importance of subspace constraints for size-consistency.

PubMed

van Aggelen, Helen; Verstichel, Brecht; Bultinck, Patrick; Van Neck, Dimitri; Ayers, Paul W; Cooper, David L

2011-02-07

Variational second order density matrix theory under "two-positivity" constraints tends to dissociate molecules into unphysical fractionally charged products with too low energies. We aim to construct a qualitatively correct potential energy surface for F(3)(-) by applying subspace energy constraints on mono- and diatomic subspaces of the molecular basis space. Monoatomic subspace constraints do not guarantee correct dissociation: the constraints are thus geometry dependent. Furthermore, the number of subspace constraints needed for correct dissociation does not grow linearly with the number of atoms. The subspace constraints do impose correct chemical properties in the dissociation limit and size-consistency, but the structure of the resulting second order density matrix method does not exactly correspond to a system of noninteracting units.

Solving matrix-effects exploiting the second order advantage in the resolution and determination of eight tetracycline antibiotics in effluent wastewater by modelling liquid chromatography data with multivariate curve resolution-alternating least squares and unfolded-partial least squares followed by residual bilinearization algorithms I. Effect of signal pre-treatment.

PubMed

De Zan, M M; Gil García, M D; Culzoni, M J; Siano, R G; Goicoechea, H C; Martínez Galera, M

2008-02-01

The effect of piecewise direct standardization (PDS) and baseline correction approaches was evaluated in the performance of multivariate curve resolution (MCR-ALS) algorithm for the resolution of three-way data sets from liquid chromatography with diode-array detection (LC-DAD). First, eight tetracyclines (tetracycline, oxytetracycline, chlorotetracycline, demeclocycline, methacycline, doxycycline, meclocycline and minocycline) were isolated from 250 mL effluent wastewater samples by solid-phase extraction (SPE) with Oasis MAX 500 mg/6 mL cartridges and then separated on an Aquasil C18 150 mm x 4.6mm (5 microm particle size) column by LC and detected by DAD. Previous experiments, carried out with Milli-Q water samples, showed a considerable loss of the most polar analytes (minocycline, oxitetracycline and tetracycline) due to breakthrough. PDS was applied to overcome this important drawback. Conversion of chromatograms obtained from standards prepared in solvent was performed obtaining a high correlation with those corresponding to the real situation (r2 = 0.98). Although the enrichment and clean-up steps were carefully optimized, the sample matrix caused a large baseline drift, and also additive interferences were present at the retention times of the analytes. These problems were solved with the baseline correction method proposed by Eilers. MCR-ALS was applied to the corrected and uncorrected three-way data sets to obtain spectral and chromatographic profiles of each tetracycline, as well as those corresponding to the co-eluting interferences. The complexity of the calibration model built from uncorrected data sets was higher, as expected, and the quality of the spectral and chromatographic profiles was worse.

Separation, identification, quantification, and method validation of anthocyanins in botanical supplement raw materials by HPLC and HPLC-MS.

PubMed

Chandra, A; Rana, J; Li, Y

2001-08-01

A method has been established and validated for identification and quantification of individual, as well as total, anthocyanins by HPLC and LC/ES-MS in botanical raw materials used in the herbal supplement industry. The anthocyanins were separated and identified on the basis of their respective M(+) (cation) using LC/ES-MS. Separated anthocyanins were individually calculated against one commercially available anthocyanin external standard (cyanidin-3-glucoside chloride) and expressed as its equivalents. Amounts of each anthocyanin calculated as external standard equivalent were then multiplied by a molecular-weight correction factor to afford their specific quantities. Experimental procedures and use of a molecular-weight correction factors are substantiated and validated using Balaton tart cherry and elderberry as templates. Cyanidin-3-glucoside chloride has been widely used in the botanical industry to calculate total anthocyanins. In our studies on tart cherry and elderberry, its use as external standard followed by use of molecular-weight correction factors should provide relatively accurate results for total anthocyanins, because of the presence of cyanidin as their major anthocyanidin backbone. The method proposed here is simple and has a direct sample preparation procedure without any solid-phase extraction. It enables selection and use of commercially available anthocyanins as external standards for quantification of specific anthocyanins in the sample matrix irrespective of their commercial availability as analytical standards. It can be used as a template and applied for similar quantification in several anthocyanin-containing raw materials for routine quality control procedures, thus providing consistency in analytical testing of botanical raw materials used for manufacturing efficacious and true-to-the-label nutritional supplements.

Performance of combined fragmentation and retention prediction for the identification of organic micropollutants by LC-HRMS.

PubMed

Hu, Meng; Müller, Erik; Schymanski, Emma L; Ruttkies, Christoph; Schulze, Tobias; Brack, Werner; Krauss, Martin

2018-03-01

In nontarget screening, structure elucidation of small molecules from high resolution mass spectrometry (HRMS) data is challenging, particularly the selection of the most likely candidate structure among the many retrieved from compound databases. Several fragmentation and retention prediction methods have been developed to improve this candidate selection. In order to evaluate their performance, we compared two in silico fragmenters (MetFrag and CFM-ID) and two retention time prediction models (based on the chromatographic hydrophobicity index (CHI) and on log D). A set of 78 known organic micropollutants was analyzed by liquid chromatography coupled to a LTQ Orbitrap HRMS with electrospray ionization (ESI) in positive and negative mode using two fragmentation techniques with different collision energies. Both fragmenters (MetFrag and CFM-ID) performed well for most compounds, with average ranking the correct candidate structure within the top 25% and 22 to 37% for ESI+ and ESI- mode, respectively. The rank of the correct candidate structure slightly improved when MetFrag and CFM-ID were combined. For unknown compounds detected in both ESI+ and ESI-, generally positive mode mass spectra were better for further structure elucidation. Both retention prediction models performed reasonably well for more hydrophobic compounds but not for early eluting hydrophilic substances. The log D prediction showed a better accuracy than the CHI model. Although the two fragmentation prediction methods are more diagnostic and sensitive for candidate selection, the inclusion of retention prediction by calculating a consensus score with optimized weighting can improve the ranking of correct candidates as compared to the individual methods. Graphical abstract Consensus workflow for combining fragmentation and retention prediction in LC-HRMS-based micropollutant identification.

How does implant distribution affect 3D correction and bone-screw forces in thoracic adolescent idiopathic scoliosis spinal instrumentation?

PubMed

Le Navéaux, Franck; Larson, A Noelle; Labelle, Hubert; Wang, Xiaoyu; Aubin, Carl-Éric

2016-11-01

Optimal implant densities and configurations for thoracic spine instrumentation to treat adolescent idiopathic scoliosis remain unknown. The objective was to computationally assess the biomechanical effects of implant distribution on 3D curve correction and bone-implant forces. 3D patient-specific biomechanical spine models based on a multibody dynamic approach were created for 9 Lenke 1 patients who underwent posterior instrumentation (main thoracic Cobb: 43°-70°). For each case, a factorial design of experiments was used to generate 128 virtual implant configurations representative of existing implant patterns used in clinical practice. All instances except implant configuration were the same for each surgical scenario simulation. Simulation of the 128 implant configurations scenarios (mean implant density=1.32, range: 0.73-2) revealed differences of 2° to 10° in Cobb angle correction, 2° to 7° in thoracic kyphosis and 2° to 7° in apical vertebral rotation. The use of more implants, at the concave side only, was associated with higher Cobb angle correction (r=-0.41 to -0.90). Increased implant density was associated with higher apical vertebral rotation correction for seven cases (r=-0.20 to -0.48). It was also associated with higher bone-screw forces (r=0.22 to 0.64), with an average difference between the least and most constrained instrumentation constructs of 107N per implant at the end of simulated instrumentation. Low-density constructs, with implants mainly placed on the concave side, resulted in similar simulated curve correction as the higher-density patterns. Increasing the number of implants allows for only limited improvement of 3D correction and overconstrains the instrumentation construct, resulting in increased forces on the implants. Copyright © 2016 Elsevier Ltd. All rights reserved.

IR and NMR spectroscopic correlation of enterobactin by DFT.

PubMed

Moreno, M; Zacarias, A; Porzel, A; Velasquez, L; Gonzalez, G; Alegría-Arcos, M; Gonzalez-Nilo, F; Gross, E K U

2018-06-05

Emerging and re-emerging epidemic diseases pose an ongoing threat to global health. Currently, Enterobactin and Enterobactin derivatives have gained interest, owing to their potential application in the pharmaceutical field. As it is known [J. Am. Chem. Soc (1979) 101, 20, 6097-6104], Enterobactin (H 6 EB) is an efficient iron carrier synthesized and secreted by many microbial species. In order to facilitate the elucidation of enterobactin and its analogues, here we propose the creation of a H 6 EB standard set using Density Functional Theory Infrared (IR) and NMR spectra. We used two exchange-correlation (xc) functionals (PBE including long-range corrections LC-PBE and mPW1), 2 basis sets (QZVP and 6-31G(d)) and 2 grids (fine and ultrafine) for most of the H 6 EB structures dependent of dihedral angles. The results show a significant difference between the OH and NH bands, while the CO amide and O(CO) IR bands are often found on top of each other. The NMR DFT calculations show a strong dependence on the xc functional, basis set, and grid used for the H 6 EB structure. Calculated 1 H and 13 C NMR spectra enable the effect of the solvent to be understood in the context of the experimental measurements. The good agreement between the experimental and the calculated spectra using LC-PBE/QZVP and ultrafine grid suggest the possibility of the systems reported here to be considered as a standard set. The dependence of electrostatic potential and frontier orbitals with the catecholamide dihedral angles of H 6 EB is described. The matrix-assisted laser desorption/ionization time of the flight mass spectrometry (MALDI-TOF MS) of H 6 EB is also reported of manner to enrich the knowledge about its reactivity. Copyright © 2018 The Authors. Published by Elsevier B.V. All rights reserved.

High-concentrate diets based on forages harvested at different maturity stages affect ruminal synthesis of B vitamins in lactating dairy cows.

PubMed

Castagnino, D S; Kammes, K L; Allen, M S; Gervais, R; Chouinard, P Y; Girard, C L

2017-04-01

Effects of plant maturity on apparent ruminal synthesis and post-ruminal supply of B vitamins were evaluated in two feeding trials. Diets containing alfalfa (Trial 1) or orchardgrass (Trial 2) silages harvested either (1) early cut, less mature (EC) or (2) late cut, more mature (LC) as the sole forage were offered to ruminally and duodenally cannulated lactating Holstein cows in crossover design experiments. In Trial 1, conducted with 16 cows (569±43 kg of empty BW (ruminal content removed) and 43.7±8.6 kg/day of 3.5% fat-corrected milk yield; mean±SD) in two 17-day treatment periods, both diets provided ~22% forage NDF and 27% total NDF, and the forage-to-concentrate ratios were 53 : 47 and 42 : 58 for EC and LC, respectively. In Trial 2, conducted with 13 cows (588±55 kg of empty BW and 43.7±7.7 kg/day of 3.5% fat-corrected milk yield; mean±SD) in two 18-day treatment periods, both diets provided ~25% forage NDF and 31% total NDF; the forage-to-concentrate ratios were 58 : 42 and 46 : 54 for EC and LC, respectively. Thiamin, riboflavin, niacin, vitamin B6, folates and vitamin B12 were measured in feed and duodenal content. Apparent ruminal synthesis was calculated as the duodenal flow minus the intake. Diets based on EC alfalfa decreased the amounts of thiamin, niacin and folates reaching the duodenum, whereas diets based on EC orchardgrass increased riboflavin duodenal flow. Daily apparent ruminal synthesis of thiamin, riboflavin, niacin and vitamin B6 were correlated negatively with their intake, suggesting a microbial regulation of their concentration in the rumen. Vitamin B12 apparent ruminal synthesis was correlated negatively with total volatile fatty acids concentration, but positively with ruminal pH and microbial N duodenal flow.

The density of apical cells of dark-grown protonemata of the moss Ceratodon purpureus

NASA Technical Reports Server (NTRS)

Schwuchow, J. M.; Kern, V. D.; Wagner, T.; Sack, F. D.

2000-01-01

Determinations of plant or algal cell density (cell mass divided by volume) have rarely accounted for the extracellular matrix or shrinkage during isolation. Three techniques were used to indirectly estimate the density of intact apical cells from protonemata of the moss Ceratodon purpureus. First, the volume fraction of each cell component was determined by stereology, and published values for component density were used to extrapolate to the entire cell. Second, protonemal tips were immersed in bovine serum albumin solutions of different densities, and then the equilibrium density was corrected for the mass of the cell wall. Third, apical cell protoplasts were centrifuged in low-osmolarity gradients, and values were corrected for shrinkage during protoplast isolation. Values from centrifugation (1.004 to 1.015 g/cm3) were considerably lower than from other methods (1.046 to 1.085 g/cm3). This work appears to provide the first corrected estimates of the density of any plant cell. It also documents a method for the isolation of protoplasts specifically from apical cells of protonemal filaments.

Ion trace detection algorithm to extract pure ion chromatograms to improve untargeted peak detection quality for liquid chromatography/time-of-flight mass spectrometry-based metabolomics data.

PubMed

Wang, San-Yuan; Kuo, Ching-Hua; Tseng, Yufeng J

2015-03-03

Able to detect known and unknown metabolites, untargeted metabolomics has shown great potential in identifying novel biomarkers. However, elucidating all possible liquid chromatography/time-of-flight mass spectrometry (LC/TOF-MS) ion signals in a complex biological sample remains challenging since many ions are not the products of metabolites. Methods of reducing ions not related to metabolites or simply directly detecting metabolite related (pure) ions are important. In this work, we describe PITracer, a novel algorithm that accurately detects the pure ions of a LC/TOF-MS profile to extract pure ion chromatograms and detect chromatographic peaks. PITracer estimates the relative mass difference tolerance of ions and calibrates the mass over charge (m/z) values for peak detection algorithms with an additional option to further mass correction with respect to a user-specified metabolite. PITracer was evaluated using two data sets containing 373 human metabolite standards, including 5 saturated standards considered to be split peaks resultant from huge m/z fluctuation, and 12 urine samples spiked with 50 forensic drugs of varying concentrations. Analysis of these data sets show that PITracer correctly outperformed existing state-of-art algorithm and extracted the pure ion chromatograms of the 5 saturated standards without generating split peaks and detected the forensic drugs with high recall, precision, and F-score and small mass error.

Anaplerotic Treatment of Long-Chain Fat Oxidation Disorders with Triheptanoin: Review of 15 years Experience

PubMed Central

Roe, Charles R.; Brunengraber, Henri

2015-01-01

Background The treatment of long-chain mitochondrial β-oxidation disorders (LC-FOD) with a low fat-high carbohydrate diet, a diet rich in medium-even-chain triglycerides (MCT), or a combination of both has been associated with high morbidity and mortality for decades. The pathological tableau appears to be caused by energy deficiency resulting from reduced availability of citric acid cycle (CAC) intermediates required for optimal oxidation of acetyl-CoA. This hypothesis was investigated by diet therapy with carnitine and anaplerotic triheptanoin (TH). Methods Fifty-two documented LC-FOD patients were studied in this investigation (age range: birth to 51 years). Safety monitoring included serial quantitative measurements of routine blood chemistries, blood levels of carnitine and acylcarnitines, and urinary organic acids. Results The average frequency of serious clinical complications were reduced from ~ 60 % with conventional diet therapy to 10 % with TH and carnitine treatment and mortality decreased from ~ 65 % with conventional diet therapy to 3.8 %. Carnitine supplementation was uncomplicated. Conclusion The energy deficiency in LC-FOD patients was corrected safely and more effectively with the triheptanoin diet and carnitine supplement than with conventional diet therapy. Safe intervention in neonates and infants will permit earlier intervention following pre-natal diagnosis or diagnosis by expanded newborn screening. PMID:26547562

Decoupled recovery of energy and momentum with correction of n = 2 error fields

DOE PAGES

Paz-Soldan, Carlos A.; Logan, Nikolas C.; Lanctot, Matthew J.; ...

2015-07-06

Experiments applying known n = 2 “proxy” error fields (EFs) find that the rotation braking introduced by the proxy EF cannot be completely alleviated through optimal n = 2 correction with poorly matched poloidal spectra. This imperfect performance recovery demonstrates the importance of correcting multiple components of the n = 2 field spectrum and is in contrast to previous results with n = 1 EFs despite similar execution. Measured optimal n = 2 proxy EF correction currents are consistent with those required to null dominant mode coupling to the resonant surfaces and minimize the neoclassical toroidal viscosity (NTV) torque, calculatedmore » using ideal MHD plasma response computation. Unlike rotation braking, density pumpout can be fully corrected despite poorly matched spectra, indicating density pumpout is driven only by a single component proportional to the resonant coupling. Through precise n = 2 spectral control density pumpout and rotation braking can thus be decoupled. Rotation braking with n = 2 fields is also found to be proportional to the level of concurrent toroidal rotation, consistent with NTV theory. Lastly, plasmas with modest countercurrent rotation are insensitive to the n = 2 field with neither rotation braking nor density pumpout observed.« less

Alternative derivation of an exchange-only density-functional optimized effective potential

DOE Office of Scientific and Technical Information (OSTI.GOV)

Joubert, D. P.

2007-10-15

An alternative derivation of the exchange-only density-functional optimized effective potential equation is given. It is shown that the localized Hartree-Fock-common energy denominator Green's function approximation (LHF-CEDA) for the density-functional exchange potential proposed independently by Della Sala and Goerling [J. Chem. Phys. 115, 5718 (2001)] and Gritsenko and Baerends [Phys. Rev. A 64, 42506 (2001)] can be derived as an approximation to the OEP exchange potential in a similar way that the KLI approximation [Phys. Rev. A 45, 5453 (1992)] was derived. An exact expression for the correction term to the LHF-CEDA approximation can thus be found. The correction term canmore » be expressed in terms of the first-order perturbation-theory many-electron wave function shift when the Kohn-Sham Hamiltonian is subjected to a perturbation equal to the difference between the density-functional exchange potential and the Hartree-Fock nonlocal potential, expressed in terms of the Kohn-Sham orbitals. An explicit calculation shows that the density weighted mean of the correction term is zero, confirming that the LHF-CEDA approximation can be interpreted as a mean-field approximation. The corrected LHF-CEDA equation and the optimized effective potential equation are shown to be identical, with information distributed differently between terms in the equations. For a finite system the correction term falls off at least as fast as 1/r{sup 4} for large r.« less

Alternative derivation of an exchange-only density-functional optimized effective potential

NASA Astrophysics Data System (ADS)

Joubert, D. P.

2007-10-01

An alternative derivation of the exchange-only density-functional optimized effective potential equation is given. It is shown that the localized Hartree-Fock common energy denominator Green’s function approximation (LHF-CEDA) for the density-functional exchange potential proposed independently by Della Sala and Görling [J. Chem. Phys. 115, 5718 (2001)] and Gritsenko and Baerends [Phys. Rev. A 64, 42506 (2001)] can be derived as an approximation to the OEP exchange potential in a similar way that the KLI approximation [Phys. Rev. A 45, 5453 (1992)] was derived. An exact expression for the correction term to the LHF-CEDA approximation can thus be found. The correction term can be expressed in terms of the first-order perturbation-theory many-electron wave function shift when the Kohn-Sham Hamiltonian is subjected to a perturbation equal to the difference between the density-functional exchange potential and the Hartree-Fock nonlocal potential, expressed in terms of the Kohn-Sham orbitals. An explicit calculation shows that the density weighted mean of the correction term is zero, confirming that the LHF-CEDA approximation can be interpreted as a mean-field approximation. The corrected LHF-CEDA equation and the optimized effective potential equation are shown to be identical, with information distributed differently between terms in the equations. For a finite system the correction term falls off at least as fast as 1/r4 for large r .

First Human Experience with Directly Image-able Iodinated Embolization Microbeads

DOE Office of Scientific and Technical Information (OSTI.GOV)

Levy, Elliot B., E-mail: levyeb@cc.nih.gov; Krishnasamy, Venkatesh P.; Lewis, Andrew L.

PurposeTo describe first clinical experience with a directly image-able, inherently radio-opaque microspherical embolic agent for transarterial embolization of liver tumors.MethodologyLC Bead LUMI™ is a new product based upon sulfonate-modified polyvinyl alcohol hydrogel microbeads with covalently bound iodine (~260 mg I/ml). 70–150 μ LC Bead LUMI™ iodinated microbeads were injected selectively via a 2.8 Fr microcatheter to near complete flow stasis into hepatic arteries in three patients with hepatocellular carcinoma, carcinoid, or neuroendocrine tumor. A custom imaging platform tuned for LC LUMI™ microbead conspicuity using a cone beam CT (CBCT)/angiographic C-arm system (Allura Clarity FD20, Philips) was used along with CBCT embolization treatment planning software (EmboGuide,more » Philips).ResultsLC Bead LUMI™ image-able microbeads were easily delivered and monitored during the procedure using fluoroscopy, single-shot radiography (SSD), digital subtraction angiography (DSA), dual-phase enhanced and unenhanced CBCT, and unenhanced conventional CT obtained 48 h after the procedure. Intra-procedural imaging demonstrated tumor at risk for potential under-treatment, defined as paucity of image-able microbeads within a portion of the tumor which was confirmed at 48 h CT imaging. Fusion of pre- and post-embolization CBCT identified vessels without beads that corresponded to enhancing tumor tissue in the same location on follow-up imaging (48 h post).ConclusionLC Bead LUMI™ image-able microbeads provide real-time feedback and geographic localization of treatment in real time during treatment. The distribution and density of image-able beads within a tumor need further evaluation as an additional endpoint for embolization.« less

Electron Temperature Gradient Scale Measurements in ICRF Heated Plasmas at Alcator C-Mod

NASA Astrophysics Data System (ADS)

Houshmandyar, Saeid; Phillips, Perry E.; Rowan, William L.; Howard, Nathaniel T.; Greenwald, Martin

2016-10-01

It is generally believed that the temperature gradient is a driving mechanism for the turbulent transport in hot and magnetically confined plasmas. A feature of many anomalous transport models is the critical threshold value (LC) for the gradient scale length, above which both the turbulence and the heat transport increases. This threshold is also predicted by the recent multi-scale gyrokinetic simulations, which are focused on addressing the electron (and ion) heat transport in tokamaks. Recently, we have established an accurate technique (BT-jog) to directly measure the electron temperature gradient scale length (LTe =Te / ∇T) profile, using a high-spatial resolution radiometer-based electron cyclotron emission (ECE) diagnostic. For the work presented here, electrons are heated by ion cyclotron range of frequencies (ICRF) through minority heating in L-mode plasmas at different power levels, TRANSP runs determine the electron heat fluxes and the scale lengths are measured through the BT-jog technique. Furthermore, the experiment is extended for different plasma current and electron densities by which the parametric dependence of LC on magnetic shear, safety factor and density will be investigated. This work is supported by U.S. DoE OFES, under Award No. DE-FG03-96ER-54373.

Mechanisms of the micro-crack generation in an ultra-thin AlN/GaN superlattice structure grown on Si(110) substrates by metalorganic chemical vapor deposition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shen, X. Q., E-mail: xq-shen@aist.go.jp; Takahashi, T.; Ide, T.

2015-09-28

We investigate the generation mechanisms of micro-cracks (MCs) in an ultra-thin AlN/GaN superlattice (SL) structure grown on Si(110) substrates by metalorganic chemical vapor deposition. The SL is intended to be used as an interlayer (IL) for relaxing tensile stress and obtaining high-quality crack-free GaN grown on Si substrates. It is found that the MCs can be generated by two different mechanisms, where large mismatches of the lattice constant (LC) and the coefficient of thermal expansion (CTE) play key roles in the issue. Different MC configurations (low-density and high-density MCs) are observed, which are considered to be formed during the differentmore » growth stages (SL growth and cooling down processes) due to the LC and the CTE effects. In-situ and ex-situ experimental results support the mechanism interpretations of the MCs generation. The mechanism understanding makes it possible to optimize the SL IL structure for growing high-quality crack-free GaN films on Si substrates for optical and electronic device applications.« less

Dispersion correction derived from first principles for density functional theory and Hartree-Fock theory.

PubMed

Guidez, Emilie B; Gordon, Mark S

2015-03-12

The modeling of dispersion interactions in density functional theory (DFT) is commonly performed using an energy correction that involves empirically fitted parameters for all atom pairs of the system investigated. In this study, the first-principles-derived dispersion energy from the effective fragment potential (EFP) method is implemented for the density functional theory (DFT-D(EFP)) and Hartree-Fock (HF-D(EFP)) energies. Overall, DFT-D(EFP) performs similarly to the semiempirical DFT-D corrections for the test cases investigated in this work. HF-D(EFP) tends to underestimate binding energies and overestimate intermolecular equilibrium distances, relative to coupled cluster theory, most likely due to incomplete accounting for electron correlation. Overall, this first-principles dispersion correction yields results that are in good agreement with coupled-cluster calculations at a low computational cost.

Manufacture of high-density ceramic sinters

NASA Technical Reports Server (NTRS)

Hibata, Y.

1986-01-01

High density ceramic sinters are manufactured by coating premolded or presintered porous ceramics with a sealing material of high SiO2 porous glass or nitride glass and then sintering by hot isostatic pressing. The ceramics have excellent abrasion and corrosion resistances. Thus LC-10 (Si3N2 powder) and Y2O3-Al2O3 type sintering were mixed and molded to give a premolded porous ceramic (porosity 37%, relative bulk density 63%). The ceramic was dipped in a slurry containing high SiO2 porous glass and an alcohol solution of cellulose acetate and dried. The coated ceramic was treated in a nitrogen atmosphere and then sintered by hot isostatic pressing to give a dense ceramic sinter.

Spatially coupled low-density parity-check error correction for holographic data storage

NASA Astrophysics Data System (ADS)

Ishii, Norihiko; Katano, Yutaro; Muroi, Tetsuhiko; Kinoshita, Nobuhiro

2017-09-01

The spatially coupled low-density parity-check (SC-LDPC) was considered for holographic data storage. The superiority of SC-LDPC was studied by simulation. The simulations show that the performance of SC-LDPC depends on the lifting number, and when the lifting number is over 100, SC-LDPC shows better error correctability compared with irregular LDPC. SC-LDPC is applied to the 5:9 modulation code, which is one of the differential codes. The error-free point is near 2.8 dB and over 10-1 can be corrected in simulation. From these simulation results, this error correction code can be applied to actual holographic data storage test equipment. Results showed that 8 × 10-2 can be corrected, furthermore it works effectively and shows good error correctability.

Evaluation of the performance of small diode pumped UV solid state (DPSS) Nd:YAG lasers as new radiation sources for atmospheric pressure laser ionization mass spectrometry (APLI-MS).

PubMed

Kersten, Hendrik; Lorenz, Matthias; Brockmann, Klaus J; Benter, Thorsten

2011-06-01

The performance of a KrF* bench top excimer laser and a compact diode pumped UV solid state (DPSS) Nd:YAG laser as photo-ionizing source in LC-APLI MS is compared. The commonly applied bench-top excimer laser, operating at 248 nm, provides power densities of the order of low MW/cm(2) on an illuminated area of 0.5 cm(2) (8 mJ/pulse, 5 ns pulse duration, beam waist area 0.5 cm(2), 3 MW/cm(2)). The DPSS laser, operating at 266 nm, provides higher power densities, however, on a two orders of magnitude smaller illuminated area (60 μJ/pulse, 1 ns pulse duration, beam waist area 2 × 10(-3) cm(2), 30 MW/cm(2)). In a common LC-APLI MS setup with direct infusion of a 10 nM pyrene solution, the DPSS laser yields a significantly smaller ion signal (0.9%) and signal to noise ratio (1.4%) compared with the excimer laser. With respect to the determined low detection limits (LODs) for PAHs of 0.1 fmol using an excimer laser, LODs in DPSS laser LC-APLI MS in the low pmol regime are expected. The advantages of the DPSS laser with respect to applicability (size, cost, simplicity) may render this light source the preferred one for APLI applications not focusing on ultimately high sensitivities. Furthermore, the impact of adjustable ion source parameters on the performance of both laser systems is discussed in terms of the spatial sensitivity distribution described by the distribution of ion acceptance (DIA) measurements. Perspectives concerning the impact on future APLI-MS applications are given.

Using the Mean Shift Algorithm to Make Post Hoc Improvements to the Accuracy of Eye Tracking Data Based on Probable Fixation Locations

DTIC Science & Technology

2010-08-01

astigmatism and other sources, and stay constant from time to time (LC Technologies, 2000). Systematic errors can sometimes reach many degrees of visual angle...Taking the average of all disparities would mean treating each as equally important regardless of whether they are from correct or incorrect mappings. In...likely stop somewhere near the centroid because the large hM basically treats every point equally (or nearly equally if using the multivariate

Predictive Value of Early Tumor Shrinkage and Density Reduction of Lung Metastases in Patients With Metastatic Colorectal Cancer Treated With Regorafenib.

PubMed

Vanwynsberghe, Hannes; Verbeke, Xander; Coolen, Johan; Van Cutsem, Eric

2017-12-01

The benefit of regorafenib in colorectal cancer is not very pronounced. At present, there is lack of predictive biological or radiological markers. We studied if density reduction or small changes in size of lung metastases could be a predictive marker. We retrospectively measured density in size of lung metastases of all patients included in the CORRECT and CONSIGN trials at our center. Contrast-enhanced CT scan at baseline and at week 8 were compared. Data of progressive-free survival and overall survival were collected from the CORRECT and CONSIGN trials. A significant difference in progressive-free survival was seen in 3 groups: response or stable disease in size (5.36 vs. 3.96 months), response in density (6.03 vs. 2.72 months), and response in corrected density (6.14 vs. 3.08 months). No difference was seen for response in size versus stable disease or progressive disease in size. For overall survival, a difference was observed in the same 3 groups: response or stable disease in size (9.89 vs. 6.44 months), response in density (9.59 vs. 7.04 months), and response in corrected density (9.09 vs. 7.16 months). No difference was seen for response in size versus stable disease or progressive disease in size. Density reduction in lung metastases might be a good predictive parameter to predict outcome for regorafenib. Early tumor progression might be a negative predictive factor. If further validated, density reduction and early tumor progression might be useful to ameliorate the cost-benefit of regorafenib. Copyright © 2017 Elsevier Inc. All rights reserved.

Adhesion at Entangled Polymer Interfaces: A Unified Approach..

NASA Astrophysics Data System (ADS)

Wool, Richard

2006-03-01

A unified theory of fracture of polymer interfaces was developed which was based on the Rigidity Percolation model of fracture [R.P. Wool, J.Polym.Sci. Part A: Polym Phys., 43,168(2005)]. The polymer fractured critically when the normalized entanglement density p, approached the percolation threshold pc. The fracture energy was found to be G1c ˜ [p-pc]. When applied to interfaces of width X, containing an areal density σ of chains, each contributing L chain entanglements, the percolation term p ˜ σL/X and the percolation threshold was related to σc, Lc, or Xc. For welding of A/A symmetric interfaces, p = σL/X, and pc Lc/M 0, such that when σ/X ˜1/M for randomly distributed chain ends, p˜L ˜ (t/M)^1/2, G/G* = (t/τ*)^1/2, where the weld time τ* ˜ M. When the chain ends are segregated to the surface, σ is constant with time and G/G* = [t/τ*]^1/4. For sub-Tg welding, there exists a surface mobile layer (due to the critical Lindemann Atom fraction) of depth X ˜ 1/δT^ν such that G ˜ δT-2ν, where the critical exponent v = 0.8. For incompatible A/B interfaces of Helfand width d, normalized width w = d/Rge, and entanglement density Nent ˜ d/Le, p ˜ d such that, G1c ˜ [d-dc], G1c ˜ [w-1], and G ˜ [Nent-Nc]. For incompatible A/B interfaces reinforced by an areal density σ of compatibilizer chains, L and X are constant, p ˜ σ, pc ˜σc, such that G1c ˜ [σ-σc], which is in excellent agreement with experimental data.

On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory.

PubMed

Ziegler, Tom; Krykunov, Mykhaylo

2010-08-21

It is well known that time-dependent density functional theory (TD-DFT) based on standard gradient corrected functionals affords both a quantitative and qualitative incorrect picture of charge transfer transitions between two spatially separated regions. It is shown here that the well known failure can be traced back to the use of linear response theory. Further, it is demonstrated that the inclusion of higher order terms readily affords a qualitatively correct picture even for simple functionals based on the local density approximation. The inclusion of these terms is done within the framework of a newly developed variational approach to excitation energies called constrained variational density functional theory (CV-DFT). To second order [CV(2)-DFT] this theory is identical to adiabatic TD-DFT within the Tamm-Dancoff approximation. With inclusion of fourth order corrections [CV(4)-DFT] it affords a qualitative correct description of charge transfer transitions. It is finally demonstrated that the relaxation of the ground state Kohn-Sham orbitals to first order in response to the change in density on excitation together with CV(4)-DFT affords charge transfer excitations in good agreement with experiment. The new relaxed theory is termed R-CV(4)-DFT. The relaxed scheme represents an effective way in which to introduce double replacements into the description of single electron excitations, something that would otherwise require a frequency dependent kernel.

SENSIT.FOR: A program for sensitometric reduction

NASA Astrophysics Data System (ADS)

Maury, A.; Marchal, J.

1984-09-01

A FORTRAN program for sensitometric evaluation of processes involved in hypering astronomical plates was written. It contains subroutines for full or quick description of the operation being done; choice of type of sensitogram; creation of 16 subfiles in the scan; density filtering; correction for area; specular PDS to diffuse ISO density calibration; and fog correction.

How important is self-consistency for the dDsC density dependent dispersion correction?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brémond, Éric; Corminboeuf, Clémence, E-mail: clemence.corminboeuf@epfl.ch; Golubev, Nikolay

2014-05-14

The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term summed over all atom pairs to standard density functional approximations. These corrections were originally based on atom pairwise parameters and, hence, had a strong touch of empiricism. To overcome such limitations, we recently proposed a robust system-dependent dispersion correction, dDsC, that is computed from the electron density and that provides a balanced description of both weak inter- and intramolecular interactions. From the theoretical pointmore » of view and for the sake of increasing reliability, we here verify if the self-consistent implementation of dDsC impacts ground-state properties such as interaction energies, electron density, dipole moments, geometries, and harmonic frequencies. In addition, we investigate the suitability of the a posteriori scheme for molecular dynamics simulations, for which the analysis of the energy conservation constitutes a challenging tests. Our study demonstrates that the post-SCF approach in an excellent approximation.« less

Finite-density effects in the Fredrickson-Andersen and Kob-Andersen kinetically-constrained models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Teomy, Eial, E-mail: eialteom@post.tau.ac.il; Shokef, Yair, E-mail: shokef@tau.ac.il

2014-08-14

We calculate the corrections to the thermodynamic limit of the critical density for jamming in the Kob-Andersen and Fredrickson-Andersen kinetically-constrained models, and find them to be finite-density corrections, and not finite-size corrections. We do this by introducing a new numerical algorithm, which requires negligible computer memory since contrary to alternative approaches, it generates at each point only the necessary data. The algorithm starts from a single unfrozen site and at each step randomly generates the neighbors of the unfrozen region and checks whether they are frozen or not. Our results correspond to systems of size greater than 10{sup 7} ×more » 10{sup 7}, much larger than any simulated before, and are consistent with the rigorous bounds on the asymptotic corrections. We also find that the average number of sites that seed a critical droplet is greater than 1.« less

Phantom studies investigating extravascular density imaging for partial volume correction of 3-D PET /sup 18/FDG studies

NASA Astrophysics Data System (ADS)

Wassenaar, R. W.; Beanlands, R. S. B.; deKemp, R. A.

2004-02-01

Limited scanner resolution and cardiac motion contribute to partial volume (PV) averaging of cardiac PET images. An extravascular (EV) density image, created from the subtraction of a blood pool scan from a transmission image, has been used to correct for PV averaging in H/sub 2//sup 15/O studies using 2-D imaging but not with 3-D imaging of other tracers such as /sup 18/FDG. A cardiac phantom emulating the left ventricle was used to characterize the method for use in 3-D PET studies. Measurement of the average myocardial activity showed PV losses of 32% below the true activity (p<0.001). Initial application of the EV density correction still yielded a myocardial activity 13% below the true value (p<0.001). This failure of the EV density image was due to the 1.66 mm thick plastic barrier separating the myocardial and ventricular chambers within the phantom. Upon removal of this artifact by morphological dilation of the blood pool, the corrected myocardial value was within 2% of the true value (p=ns). Spherical ROIs (diameter of 2 to 10 mm), evenly distributed about the myocardium, were also used to calculate the average activity. The EV density image was able to account for PV averaging throughout the range of diameters to within a 5% accuracy, however, a small bias was seen as the size of the ROIs increased. This indicated a slight mismatch between the emission and transmission image resolutions, a result of the difference in data acquisitions (i.e., span and ring difference) and default smoothing. These results show that the use of EV density image to correct for PV averaging is possible with 3-D PET. A method of correcting barrier effects in phantoms has been presented, as well as a process for evaluating resolution mismatch.

Interface microstructure engineering by high power impulse magnetron sputtering for the enhancement of adhesion

NASA Astrophysics Data System (ADS)

Ehiasarian, A. P.; Wen, J. G.; Petrov, I.

2007-03-01

An excellent adhesion of hard coatings to steel substrates is paramount in practically all application areas. Conventional methods utilize Ar glow etching or cathodic arc discharge pretreatments that have the disadvantage of producing weak interfaces or adding droplets, respectively. One tool for interface engineering is high power impulse magnetron sputtering (HIPIMS). HIPIMS is based on conventional sputtering with extremely high peak power densities reaching 3kWcm-2 at current densities of >2Acm-2. HIPIMS of Cr and Nb was used to prepare interfaces on 304 stainless steel and M2 high speed steel (HSS). During the pretreatment, the substrates were biased to Ubias=-600V and Ubias=-1000V in the environment of a HIPIMS of Cr and Nb plasma. The bombarding flux density reached peak values of 300mAcm-2 and consisted of highly ionized metal plasma containing a high proportion of Cr1+ and Nb1+. Pretreatments were also carried out with Ar glow discharge and filtered cathodic arc as comparison. The adhesion was evaluated for coatings consisting of a 0.3μm thick CrN base layer and a 4μm thick nanolayer stack of CrN /NbN with a period of 3.4nm, hardness of HK0.025=3100, and residual stress of -1.8GPa. For HIPIMS of Cr pretreatment, the adhesion values on M2 HSS reached scratch test critical load values of LC=70N, thus comparing well to LC=51N for interfaces pretreated by arc discharge plasmas and to LC=25N for Ar etching. Cross sectional transmission electron microscopy studies revealed a clean interface and large areas of epitaxial growth in the case of HIPIMS pretreatment. The HIPIMS pretreatment promoted strong registry between the orientation of the coating and polycrystalline substrate grains due to the incorporation of metal ions and the preservation of crystallinity of the substrate. Evidence and conditions for the formation of cube-on-cube epitaxy and axiotaxy on steel and γ-TiAl substrates are presented.

Correction to: Dapagliflozin decreases small dense low-density lipoprotein-cholesterol and increases high-density lipoprotein 2-cholesterol in patients with type 2 diabetes: comparison with sitagliptin.

PubMed

Hayashi, Toshiyuki; Fukui, Tomoyasu; Nakanishi, Noriko; Yamamoto, Saki; Tomoyasu, Masako; Osamura, Anna; Ohara, Makoto; Yamamoto, Takeshi; Ito, Yasuki; Hirano, Tsutomu

2017-11-13

Following publication of the original article [1], the authors identified a number of errors. In Result (P.3), Table 1 (P.4), Table 5 (P.9) and Supplementary Table 1, the correct unit for adiponectin was μg/mL. In Table 1 (P.4), the correct value for the post treatment body weight in dapagliflozin was 76.2±14.8. In Table 6 (P.10), the correct value for the pre treatment sd LDL/LDL-C in decreased LDL-C group was 0.38±0.10.

A Technique for Real-Time Ionospheric Ranging Error Correction Based On Radar Dual-Frequency Detection

NASA Astrophysics Data System (ADS)

Lyu, Jiang-Tao; Zhou, Chen

2017-12-01

Ionospheric refraction is one of the principal error sources for limiting the accuracy of radar systems for space target detection. High-accuracy measurement of the ionospheric electron density along the propagation path of radar wave is the most important procedure for the ionospheric refraction correction. Traditionally, the ionospheric model and the ionospheric detection instruments, like ionosonde or GPS receivers, are employed for obtaining the electron density. However, both methods are not capable of satisfying the requirements of correction accuracy for the advanced space target radar system. In this study, we propose a novel technique for ionospheric refraction correction based on radar dual-frequency detection. Radar target range measurements at two adjacent frequencies are utilized for calculating the electron density integral exactly along the propagation path of the radar wave, which can generate accurate ionospheric range correction. The implementation of radar dual-frequency detection is validated by a P band radar located in midlatitude China. The experimental results present that the accuracy of this novel technique is more accurate than the traditional ionospheric model correction. The technique proposed in this study is very promising for the high-accuracy radar detection and tracking of objects in geospace.

DNA methylation perturbations in genes involved in polyunsaturated Fatty Acid biosynthesis associated with depression and suicide risk.

PubMed

Haghighi, Fatemeh; Galfalvy, Hanga; Chen, Sean; Huang, Yung-Yu; Cooper, Thomas B; Burke, Ainsley K; Oquendo, Maria A; Mann, J John; Sublette, M Elizabeth

2015-01-01

Polyunsaturated fatty acid (PUFA) status has been associated with neuropsychiatric disorders, including depression and risk of suicide. Long-chain PUFAs (LC-PUFAs) are obtained in the diet or produced by sequential desaturation and elongation of shorter-chain precursor fatty acids linoleic acid (LA, 18:2n-6) and α-linolenic acid (ALA, 18:3n-3). We compared DNA methylation patterns in genes involved in LC-PUFA biosynthesis in major depressive disorder (MDD) with (n = 22) and without (n = 39) history of suicide attempt, and age- and sex-matched healthy volunteers (n = 59). Plasma levels of selected PUFAs along the LC-PUFA biosynthesis pathway were determined by transesterification and gas chromatography. CpG methylation levels for the main human LC-PUFA biosynthetic genes, fatty acid desaturases 1 (Fads1) and 2 (Fads2), and elongation of very long-chain fatty acids protein 5 (Elovl5), were assayed by bisulfite pyrosequencing. Associations between PUFA levels and diagnosis or suicide attempt status did not survive correction for multiple testing. However, MDD diagnosis and suicide attempts were significantly associated with DNA methylation in Elovl5 gene regulatory regions. Also the relative roles of PUFA levels and DNA methylation with respect to diagnostic and suicide attempt status were determined by least absolute shrinkage and selection operator logistic regression analyses. We found that PUFA associations with suicide attempt status were explained by effects of Elovl5 DNA methylation within the regulatory regions. The observed link between plasma PUFA levels, DNA methylation, and suicide risk may have implications for modulation of disease-associated epigenetic marks by nutritional intervention.

Matrix Effect Compensation in Small-Molecule Profiling for an LC-TOF Platform Using Multicomponent Postcolumn Infusion.

PubMed

González, Oskar; van Vliet, Michael; Damen, Carola W N; van der Kloet, Frans M; Vreeken, Rob J; Hankemeier, Thomas

2015-06-16

The possible presence of matrix effect is one of the main concerns in liquid chromatography-mass spectrometry (LC-MS)-driven bioanalysis due to its impact on the reliability of the obtained quantitative results. Here we propose an approach to correct for the matrix effect in LC-MS with electrospray ionization using postcolumn infusion of eight internal standards (PCI-IS). We applied this approach to a generic ultraperformance liquid chromatography-time-of-flight (UHPLC-TOF) platform developed for small-molecule profiling with a main focus on drugs. Different urine samples were spiked with 19 drugs with different physicochemical properties and analyzed in order to study matrix effect (in absolute and relative terms). Furthermore, calibration curves for each analyte were constructed and quality control samples at different concentration levels were analyzed to check the applicability of this approach in quantitative analysis. The matrix effect profiles of the PCI-ISs were different: this confirms that the matrix effect is compound-dependent, and therefore the most suitable PCI-IS has to be chosen for each analyte. Chromatograms were reconstructed using analyte and PCI-IS responses, which were used to develop an optimized method which compensates for variation in ionization efficiency. The approach presented here improved the results in terms of matrix effect dramatically. Furthermore, calibration curves of higher quality are obtained, dynamic range is enhanced, and accuracy and precision of QC samples is increased. The use of PCI-ISs is a very promising step toward an analytical platform free of matrix effect, which can make LC-MS analysis even more successful, adding a higher reliability in quantification to its intrinsic high sensitivity and selectivity.

Physiogenomic comparison of human fat loss in response to diets restrictive of carbohydrate or fat

PubMed Central

Seip, Richard L; Volek, Jeff S; Windemuth, Andreas; Kocherla, Mohan; Fernandez, Maria Luz; Kraemer, William J; Ruaño, Gualberto

2008-01-01

Background Genetic factors that predict responses to diet may ultimately be used to individualize dietary recommendations. We used physiogenomics to explore associations among polymorphisms in candidate genes and changes in relative body fat (Δ%BF) to low fat and low carbohydrate diets. Methods We assessed Δ%BF using dual energy X-ray absorptiometry (DXA) in 93 healthy adults who consumed a low carbohydrate diet (carbohydrate ~12% total energy) (LC diet) and in 70, a low fat diet (fat ~25% total energy) (LF diet). Fifty-three single nucleotide polymorphisms (SNPs) selected from 28 candidate genes involved in food intake, energy homeostasis, and adipocyte regulation were ranked according to probability of association with the change in %BF using multiple linear regression. Results Dieting reduced %BF by 3.0 ± 2.6% (absolute units) for LC and 1.9 ± 1.6% for LF (p < 0.01). SNPs in nine genes were significantly associated with Δ%BF, with four significant after correction for multiple statistical testing: rs322695 near the retinoic acid receptor beta (RARB) (p < 0.005), rs2838549 in the hepatic phosphofructokinase (PFKL), and rs3100722 in the histamine N-methyl transferase (HNMT) genes (both p < 0.041) due to LF; and the rs5950584 SNP in the angiotensin receptor Type II (AGTR2) gene due to LC (p < 0.021). Conclusion Fat loss under LC and LF diet regimes appears to have distinct mechanisms, with PFKL and HNMT and RARB involved in fat restriction; and AGTR2 involved in carbohydrate restriction. These discoveries could provide clues to important physiologic mechanisms underlying the Δ%BF to low carbohydrate and low fat diets. PMID:18254975

Adhesive blood microsampling systems for steroid measurement via LC-MS/MS in the rat.

PubMed

Heussner, Kirsten; Rauh, Manfred; Cordasic, Nada; Menendez-Castro, Carlos; Huebner, Hanna; Ruebner, Matthias; Schmidt, Marius; Hartner, Andrea; Rascher, Wolfgang; Fahlbusch, Fabian B

2017-04-01

Liquid Chromatography Tandem Mass Spectrometry (LC-MS/MS) allows for the direct analysis of multiple hormones in a single probe with minimal sample volume. Rodent-based animal studies strongly rely on microsampling, such as the dry blood spot (DBS) method. However, DBS suffers the drawback of hematocrit-dependence (non-volumetric). Hence, novel volumetric microsampling techniques were introduced recently, allowing sampling of fixed accurate volumes. We compared these methods for steroid analysis in the rat to improve inter-system comparability. We analyzed steroid levels in blood using the absorptive microsampling devices Whatman® 903 Protein Saver Cards, Noviplex™ Plasma Prep Cards and the Mitra™ Microsampling device and compared the obtained results to the respective EDTA plasma levels. Quantitative steroid analysis was performed via LC-MS/MS. For the determination of the plasma volume factor for each steroid, their levels in pooled blood samples from each human adults and rats (18weeks) were compared and the transferability of these factors was evaluated in a new set of juvenile (21days) and adult (18weeks) rats. Hematocrit was determined concomitantly. Using these approaches, we were unable to apply one single volume factor for each steroid. Instead, plasma volume factors had to be adjusted for the recovery rate of each steroid and device individually. The tested microsampling systems did not allow the use of one single volume factor for adult and juvenile rats based on an unexpectedly strong hematocrit-dependency and other steroid specific (pre-analytic) factors. Our study provides correction factors for LC-MS/MS steroid analysis of volumetric and non-volumetric microsampling systems in comparison to plasma. It argues for thorough analysis of chromatographic effects before the use of novel volumetric systems for steroid analysis. Copyright © 2017 Elsevier Inc. All rights reserved.

Identification of a putative protein profile associating with tamoxifen therapy resistance in breast cancer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Umar, Arzu; Kang, Hyuk; Timmermans, A. M.

2009-06-01

Tamoxifen-resistance is a major cause of death in patients with recurrent breast cancer. Current clinical factors can correctly predict therapy response in only half of the treated patients. Identification of proteins that associate with tamoxifen-resistance is a first step towards better response prediction and tailored treatment of patients. In the present study we intended to identify putative protein biomarkers indicative of tamoxifen therapy-resistance in breast cancer, using nanoLC coupled with FTICR MS. Comparative proteome analysis was performed on ~5,500 pooled tumor cells (corresponding to ~550 ng protein lysate/analysis) obtained through laser capture microdissection (LCM) from two independently processed data setsmore » (n=24 and n=27) containing both tamoxifen therapy-sensitive and therapy-resistant tumors. Peptides and proteins were identified by matching mass and elution time of newly acquired LC-MS features to information in previously generated accurate mass and time tag (AMT) reference databases.« less

Development of a Geomagnetic Storm Correction to the International Reference Ionosphere E-Region Electron Densities Using TIMED/SABER Observations

NASA Technical Reports Server (NTRS)

Mertens, C. J.; Xu, X.; Fernandez, J. R.; Bilitza, D.; Russell, J. M., III; Mlynczak, M. G.

2009-01-01

Auroral infrared emission observed from the TIMED/SABER broadband 4.3 micron channel is used to develop an empirical geomagnetic storm correction to the International Reference Ionosphere (IRI) E-region electron densities. The observation-based proxy used to develop the storm model is SABER-derived NO+(v) 4.3 micron volume emission rates (VER). A correction factor is defined as the ratio of storm-time NO+(v) 4.3 micron VER to a quiet-time climatological averaged NO+(v) 4.3 micron VER, which is linearly fit to available geomagnetic activity indices. The initial version of the E-region storm model, called STORM-E, is most applicable within the auroral oval region. The STORM-E predictions of E-region electron densities are compared to incoherent scatter radar electron density measurements during the Halloween 2003 storm events. Future STORM-E updates will extend the model outside the auroral oval.

Right adolescent idiopathic thoracic curve (Lenke 1 A and B): does cost of instrumentation and implant density improve radiographic and cosmetic parameters?

PubMed

Yang, Scott; Jones-Quaidoo, Sean M; Eager, Matthew; Griffin, Justin W; Reddi, Vasantha; Novicoff, Wendy; Shilt, Jeffrey; Bersusky, Ernesto; Defino, Helton; Ouellet, Jean; Arlet, Vincent

2011-07-01

In adolescent idiopathic scoliosis (AIS) there has been a shift towards increasing the number of implants and pedicle screws, which has not been proven to improve cosmetic correction. To evaluate if increasing cost of instrumentation correlates with cosmetic correction using clinical photographs. 58 Lenke 1A and B cases from a multicenter AIS database with at least 3 months follow-up of clinical photographs were used for analysis. Cosmetic parameters on PA and forward bending photographs included angular measurements of trunk shift, shoulder balance, rib hump, and ratio measurements of waist line asymmetry. Pre-op and follow-up X-rays were measured for coronal and sagittal deformity parameters. Cost density was calculated by dividing the total cost of instrumentation by the number of vertebrae being fused. Linear regression and spearman's correlation were used to correlate cost density to X-ray and photo outcomes. Three independent observers verified radiographic and cosmetic parameters for inter/interobserver variability analysis. Average pre-op Cobb angle and instrumented correction were 54° (SD 12.5) and 59% (SD 25) respectively. The average number of vertebrae fused was 10 (SD 1.9). The total cost of spinal instrumentation ranged from $6,769 to $21,274 (Mean $12,662, SD $3,858). There was a weak positive and statistically significant correlation between Cobb angle correction and cost density (r = 0.33, p = 0.01), and no correlation between Cobb angle correction of the uninstrumented lumbar spine and cost density (r = 0.15, p = 0.26). There was no significant correlation between all sagittal X-ray measurements or any of the photo parameters and cost density. There was good to excellent inter/intraobserver variability of all photographic parameters based on the intraclass correlation coefficient (ICC 0.74-0.98). Our method used to measure cosmesis had good to excellent inter/intraobserver variability, and may be an effective tool to objectively assess cosmesis from photographs. Since increasing cost density only improves mildly the Cobb angle correction of the main thoracic curve and not the correction of the uninstrumented spine or any of the cosmetic parameters, one should consider the cost of increasing implant density in Lenke 1A and B curves. In the area of rationalization of health care expenses, this study demonstrates that increasing the number of implants does not improve any relevant cosmetic or radiographic outcomes.

Effect of modified thermal conductivity on the temperature distribution in the protonosphere.

NASA Technical Reports Server (NTRS)

Mayr, H. G.; Fontheim, E. G.; Mahajan, K. K.

1973-01-01

At typical protonospheric electron densities the electron mean free path is sufficiently long so that the coefficient of thermal conductivity is no longer given by Spitzer's expression. The effect on the temperature profile of using the corrected expression for conductivity is investigated. The corrected thermal conduction coefficient is density-dependent and has a more complicated temperature dependence than the coefficient applicable to higher density plasmas. The results indicate that the effect is not negligible even under quiet conditions and at low latitudes.

Directed self-assembly into low-density colloidal liquid crystal phases

NASA Astrophysics Data System (ADS)

Gao, Yongxiang; Romano, Flavio; Dullens, Roel P. A.; Doye, Jonathan K.; Aarts, Dirk G. A. L.

2018-01-01

Alignment of anisometric particles into liquid crystals (LCs) often results from an entropic competition between their rotational and translational degrees of freedom at dense packings. Here we show that by selectively functionalizing the heads of colloidal rods with magnetic nanoparticles this tendency can be broken to direct the particles into novel, low-density LC phases. Under an external magnetic field, the magnetic heads line up in columns whereas the nonmagnetic tails point out randomly in a plane perpendicular to the columns, forming bottle-brush-like objects; laterally, the bottle brushes are entropically stabilized against coalescence. Experiments and simulations show that upon increasing the particle density the system goes from a dilute gas to a dense two-dimensional liquid of bottle brushes with a density well below the zero-field nematic phase. Our findings offer a strategy for self-assembly into three-dimensional open phases that may find applications in switchable photonics, filtration, and light-weight materials.

A compensation method for the full phase retardance nonuniformity in phase-only liquid crystal on silicon spatial light modulators.

PubMed

Teng, Long; Pivnenko, Mike; Robertson, Brian; Zhang, Rong; Chu, Daping

2014-10-20

A simple and efficient compensation method for the full correction of both the anisotropic and isotropic nonuniformity of the light phase retardance in a liquid crystal (LC) layer is presented. This is achieved by accurate measurement of the spatial variation of the LC layer's thickness with the help of a calibrated liquid crystal wedge, rather than solely relying on the light intensity profile recorded using two crossed polarizers. Local phase retardance as a function of the applied voltage is calculated with its LC thickness and a set of reference data measured from the intensity of the reflected light using two crossed polarizers. Compensation of the corresponding phase nonuniformity is realized by applying adjusted local voltage signals for different grey levels. To demonstrate its effectiveness, the proposed method is applied to improve the performance of a phase-only liquid crystal on silicon (LCOS) spatial light modulator (SLM). The power of the first diffraction order measured with the binary phase gratings compensated by this method is compared with that compensated by the conventional crossed-polarizer method. The results show that the phase compensation method proposed here can increase the dynamic range of the first order diffraction power significantly from 15~21 dB to over 38 dB, while the crossed-polarizer method can only increase it to 23 dB.

Probabilistic neural networks modeling of the 48-h LC50 acute toxicity endpoint to Daphnia magna.

PubMed

Niculescu, S P; Lewis, M A; Tigner, J

2008-01-01

Two modeling experiments based on the maximum likelihood estimation paradigm and targeting prediction of the Daphnia magna 48-h LC50 acute toxicity endpoint for both organic and inorganic compounds are reported. The resulting models computational algorithms are implemented as basic probabilistic neural networks with Gaussian kernel (statistical corrections included). The first experiment uses strictly D. magna information for 971 structures as training/learning data and the resulting model targets practical applications. The second experiment uses the same training/learning information plus additional data on another 29 compounds whose endpoint information is originating from D. pulex and Ceriodaphnia dubia. It only targets investigation of the effect of mixing strictly D. magna 48-h LC50 modeling information with small amounts of similar information estimated from related species, and this is done as part of the validation process. A complementary 81 compounds dataset (involving only strictly D. magna information) is used to perform external testing. On this external test set, the Gaussian character of the distribution of the residuals is confirmed for both models. This allows the use of traditional statistical methodology to implement computation of confidence intervals for the unknown measured values based on the models predictions. Examples are provided for the model targeting practical applications. For the same model, a comparison with other existing models targeting the same endpoint is performed.

Ensemble density variational methods with self- and ghost-interaction-corrected functionals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pastorczak, Ewa; Pernal, Katarzyna, E-mail: pernalk@gmail.com

2014-05-14

Ensemble density functional theory (DFT) offers a way of predicting excited-states energies of atomic and molecular systems without referring to a density response function. Despite a significant theoretical work, practical applications of the proposed approximations have been scarce and they do not allow for a fair judgement of the potential usefulness of ensemble DFT with available functionals. In the paper, we investigate two forms of ensemble density functionals formulated within ensemble DFT framework: the Gross, Oliveira, and Kohn (GOK) functional proposed by Gross et al. [Phys. Rev. A 37, 2809 (1988)] alongside the orbital-dependent eDFT form of the functional introducedmore » by Nagy [J. Phys. B 34, 2363 (2001)] (the acronym eDFT proposed in analogy to eHF – ensemble Hartree-Fock method). Local and semi-local ground-state density functionals are employed in both approaches. Approximate ensemble density functionals contain not only spurious self-interaction but also the so-called ghost-interaction which has no counterpart in the ground-state DFT. We propose how to correct the GOK functional for both kinds of interactions in approximations that go beyond the exact-exchange functional. Numerical applications lead to a conclusion that functionals free of the ghost-interaction by construction, i.e., eDFT, yield much more reliable results than approximate self- and ghost-interaction-corrected GOK functional. Additionally, local density functional corrected for self-interaction employed in the eDFT framework yields excitations energies of the accuracy comparable to that of the uncorrected semi-local eDFT functional.« less

A new bias field correction method combining N3 and FCM for improved segmentation of breast density on MRI.

PubMed

Lin, Muqing; Chan, Siwa; Chen, Jeon-Hor; Chang, Daniel; Nie, Ke; Chen, Shih-Ting; Lin, Cheng-Ju; Shih, Tzu-Ching; Nalcioglu, Orhan; Su, Min-Ying

2011-01-01

Quantitative breast density is known as a strong risk factor associated with the development of breast cancer. Measurement of breast density based on three-dimensional breast MRI may provide very useful information. One important step for quantitative analysis of breast density on MRI is the correction of field inhomogeneity to allow an accurate segmentation of the fibroglandular tissue (dense tissue). A new bias field correction method by combining the nonparametric nonuniformity normalization (N3) algorithm and fuzzy-C-means (FCM)-based inhomogeneity correction algorithm is developed in this work. The analysis is performed on non-fat-sat T1-weighted images acquired using a 1.5 T MRI scanner. A total of 60 breasts from 30 healthy volunteers was analyzed. N3 is known as a robust correction method, but it cannot correct a strong bias field on a large area. FCM-based algorithm can correct the bias field on a large area, but it may change the tissue contrast and affect the segmentation quality. The proposed algorithm applies N3 first, followed by FCM, and then the generated bias field is smoothed using Gaussian kernal and B-spline surface fitting to minimize the problem of mistakenly changed tissue contrast. The segmentation results based on the N3+FCM corrected images were compared to the N3 and FCM alone corrected images and another method, coherent local intensity clustering (CLIC), corrected images. The segmentation quality based on different correction methods were evaluated by a radiologist and ranked. The authors demonstrated that the iterative N3+FCM correction method brightens the signal intensity of fatty tissues and that separates the histogram peaks between the fibroglandular and fatty tissues to allow an accurate segmentation between them. In the first reading session, the radiologist found (N3+FCM > N3 > FCM) ranking in 17 breasts, (N3+FCM > N3 = FCM) ranking in 7 breasts, (N3+FCM = N3 > FCM) in 32 breasts, (N3+FCM = N3 = FCM) in 2 breasts, and (N3 > N3+FCM > FCM) in 2 breasts. The results of the second reading session were similar. The performance in each pairwise Wilcoxon signed-rank test is significant, showing N3+FCM superior to both N3 and FCM, and N3 superior to FCM. The performance of the new N3+FCM algorithm was comparable to that of CLIC, showing equivalent quality in 57/60 breasts. Choosing an appropriate bias field correction method is a very important preprocessing step to allow an accurate segmentation of fibroglandular tissues based on breast MRI for quantitative measurement of breast density. The proposed algorithm combining N3+FCM and CLIC both yield satisfactory results.

Fabrication of micro- and nanometre-scale polymer structures in liquid crystal devices for next generation photonics applications

NASA Astrophysics Data System (ADS)

Tartan, Chloe C.; Salter, Patrick S.; Booth, Martin J.; Morris, Stephen M.; Elston, Steve J.

2016-09-01

Direct Laser Writing (DLW) by two-photon photopolymerization (TPP) enables the fabrication of micron-scale polymeric structures in soft matter systems. The technique has implications in a broad range of optics and photonics; in particular fast-switching liquid crystal (LC) modes for the development of next generation display technologies. In this paper, we report two different methodologies using our TPP-based fabrication technique. Two explicit examples are provided of voltage-dependent LC director profiles that are inherently unstable, but which appear to be promising candidates for fast-switching photonics applications. In the first instance, 1 μm-thick periodic walls of polymer network are written into a planar aligned (parallel rubbed) nematic pi-cell device containing a nematic LC-monomer mixture. The structures are fabricated when the device is electrically driven into a fast-switching nematic LC state and aberrations induced by the device substrates are corrected for by virtue of the adaptive optics elements included within the DLW setup. Optical polarizing microscopy images taken post-fabrication reveal that polymer walls oriented perpendicular to the rubbing direction promote the stability of the so-called optically compensated bend mode upon removal of the externally applied field. In the second case, polymer walls are written in a nematic LC-optically adhesive glue mixture. A polymer- LCs-polymer-slices or `POLICRYPS' template is formed by immersing the device in acetone post-fabrication to remove any remaining non-crosslinked material. Injecting the resultant series of polymer microchannels ( 1 μm-thick) with a short-pitch, chiral nematic LC mixture leads to the spontaneous alignment of a fast-switching chiral nematic mode, where the helical axis lies parallel to the glass substrates. Optimal contrast between the bright and dark states of the uniform lying helix alignment is achieved when the structures are spaced at the order of the device thickness, which was also found to be the case for the achiral system. The high resolution DLW technique limits structures to the focal spot size of the beam, 1 μm in diameter, such that the transmittance is expected to be significantly enhanced relative to other stabilization techniques. Moreover, both devices remain stable under electrical and thermal cycling.

A simple but fully nonlocal correction to the random phase approximation

NASA Astrophysics Data System (ADS)

Ruzsinszky, Adrienn; Perdew, John P.; Csonka, Gábor I.

2011-03-01

The random phase approximation (RPA) stands on the top rung of the ladder of ground-state density functional approximations. The simple or direct RPA has been found to predict accurately many isoelectronic energy differences. A nonempirical local or semilocal correction to this direct RPA leaves isoelectronic energy differences almost unchanged, while improving total energies, ionization energies, etc., but fails to correct the RPA underestimation of molecular atomization energies. Direct RPA and its semilocal correction may miss part of the middle-range multicenter nonlocality of the correlation energy in a molecule. Here we propose a fully nonlocal, hybrid-functional-like addition to the semilocal correction. The added full nonlocality is important in molecules, but not in atoms. Under uniform-density scaling, this fully nonlocal correction scales like the second-order-exchange contribution to the correlation energy, an important part of the correction to direct RPA, and like the semilocal correction itself. For the atomization energies of ten molecules, and with the help of one fit parameter, it performs much better than the elaborate second-order screened exchange correction.

A survey of the accuracy of interpretation of intraoperative cholangiograms.

PubMed

Sanjay, Pandanaboyana; Tagolao, Sherry; Dirkzwager, Ilse; Bartlett, Adam

2012-10-01

There are few data in the literature regarding the ability of surgical trainees and surgeons to correctly interpret intraoperative cholangiograms (IOCs) during laparoscopic cholecystectomy (LC). The aim of this study was to determine the accuracy of surgeons' interpretations of IOCs. Fifteen IOCs, depicting normal, variants of normal and abnormal anatomy, were sent electronically in random sequence to 20 surgical trainees and 20 consultant general surgeons. Information was also sought on the routine or selective use of IOC by respondents. The accuracy of IOC interpretation was poor. Only nine surgeons and nine trainees correctly interpreted the cholangiograms showing normal anatomy. Six consultant surgeons and five trainees correctly identified variants of normal anatomy on cholangiograms. Abnormal anatomy on cholangiograms was identified correctly by 18 consultant surgeons and 19 trainees. Routine IOC was practised by seven consultants and six trainees. There was no significant difference between those who performed routine and selective IOC with respect to correct identification of normal, variant and abnormal anatomy. The present study shows that the accuracy of detection of both normal and variants of normal anatomy was poor in all grades of surgeon irrespective of a policy of routine or selective IOC. Improving operators' understanding of biliary anatomy may help to increase the diagnostic accuracy of IOC interpretation. © 2012 International Hepato-Pancreato-Biliary Association.

A survey of the accuracy of interpretation of intraoperative cholangiograms

PubMed Central

Sanjay, Pandanaboyana; Tagolao, Sherry; Dirkzwager, Ilse; Bartlett, Adam

2012-01-01

Objectives There are few data in the literature regarding the ability of surgical trainees and surgeons to correctly interpret intraoperative cholangiograms (IOCs) during laparoscopic cholecystectomy (LC). The aim of this study was to determine the accuracy of surgeons' interpretations of IOCs. Methods Fifteen IOCs, depicting normal, variants of normal and abnormal anatomy, were sent electronically in random sequence to 20 surgical trainees and 20 consultant general surgeons. Information was also sought on the routine or selective use of IOC by respondents. Results The accuracy of IOC interpretation was poor. Only nine surgeons and nine trainees correctly interpreted the cholangiograms showing normal anatomy. Six consultant surgeons and five trainees correctly identified variants of normal anatomy on cholangiograms. Abnormal anatomy on cholangiograms was identified correctly by 18 consultant surgeons and 19 trainees. Routine IOC was practised by seven consultants and six trainees. There was no significant difference between those who performed routine and selective IOC with respect to correct identification of normal, variant and abnormal anatomy. Conclusions The present study shows that the accuracy of detection of both normal and variants of normal anatomy was poor in all grades of surgeon irrespective of a policy of routine or selective IOC. Improving operators' understanding of biliary anatomy may help to increase the diagnostic accuracy of IOC interpretation. PMID:22954003

Effect of background correction on peak detection and quantification in online comprehensive two-dimensional liquid chromatography using diode array detection.

PubMed

Allen, Robert C; John, Mallory G; Rutan, Sarah C; Filgueira, Marcelo R; Carr, Peter W

2012-09-07

A singular value decomposition-based background correction (SVD-BC) technique is proposed for the reduction of background contributions in online comprehensive two-dimensional liquid chromatography (LC×LC) data. The SVD-BC technique was compared to simply subtracting a blank chromatogram from a sample chromatogram and to a previously reported background correction technique for one dimensional chromatography, which uses an asymmetric weighted least squares (AWLS) approach. AWLS was the only background correction technique to completely remove the background artifacts from the samples as evaluated by visual inspection. However, the SVD-BC technique greatly reduced or eliminated the background artifacts as well and preserved the peak intensity better than AWLS. The loss in peak intensity by AWLS resulted in lower peak counts at the detection thresholds established using standards samples. However, the SVD-BC technique was found to introduce noise which led to detection of false peaks at the lower detection thresholds. As a result, the AWLS technique gave more precise peak counts than the SVD-BC technique, particularly at the lower detection thresholds. While the AWLS technique resulted in more consistent percent residual standard deviation values, a statistical improvement in peak quantification after background correction was not found regardless of the background correction technique used. Copyright © 2012 Elsevier B.V. All rights reserved.

Validation of missed space-group symmetry in X-ray powder diffraction structures with dispersion-corrected density functional theory.

PubMed

Hempler, Daniela; Schmidt, Martin U; van de Streek, Jacco

2017-08-01

More than 600 molecular crystal structures with correct, incorrect and uncertain space-group symmetry were energy-minimized with dispersion-corrected density functional theory (DFT-D, PBE-D3). For the purpose of determining the correct space-group symmetry the required tolerance on the atomic coordinates of all non-H atoms is established to be 0.2 Å. For 98.5% of 200 molecular crystal structures published with missed symmetry, the correct space group is identified; there are no false positives. Very small, very symmetrical molecules can end up in artificially high space groups upon energy minimization, although this is easily detected through visual inspection. If the space group of a crystal structure determined from powder diffraction data is ambiguous, energy minimization with DFT-D provides a fast and reliable method to select the correct space group.

Liquid crystals and their interactions with colloidal particles and phospholipid membranes: Molecular simulation studies

NASA Astrophysics Data System (ADS)

Kim, Evelina B.

Experimentally, liquid crystals (LC) can be used as the basis for optical biomolecular sensors that rely on LC ordering. Recently, the use of LC as a reporting medium has been extended to investigations of molecular scale processes at lipid laden aqueous-LC interfaces and at biological cell membranes. In this thesis, we present two related studies where liquid crystals are modelled at different length scales. We examine (a) the behavior of nanoscopic colloidal particles in LC systems, using Monte Carlo (MC) molecular simulations and a mesoscopic dynamic field theory (DyFT); and (b) specific interactions of two types of mesogens with a model phospholipid bilayer, using atomistic molecular dynamics (MD) at the A-nm scale. In (a), we consider colloidal particles suspended in a LC, confined between two walls. We calculate the colloid-substrate and colloid-colloid potentials of mean force (PMF). For the MC simulations, we developed a new technique (ExEDOS or Expanded Ensemble Density Of States) that ensures good sampling of phase space without prior knowledge of the energy landscape of the system. Both results, simulation and DyFT, indicate a repulsive force acting between a colloid and a wall. In contrast, both techniques indicate an overall colloid-colloid attraction and predict a new topology of the disclination lines that arises when the particles approach each other. In (b), we find that mesogens (pentylcyanobiphenyl [5CB] or difluorophenyl-pentylbicyclohexyl [5CF]) preferentially partition from the aqueous phase into a dipalmitoylphosphatidylcholine (DPPC) bilayer. We find highly favorable free energy differences for partitioning (-18kBT for 5CB, -26k BT for 5CF). We also simulated fully hydrated bilayers with embedded 5CB or 5CF at concentrations used in recent experiments (6 mol% and 20 mol%). The presence of mesogens in the bilayer enhances the order of lipid acyl tails and changes the spatial and orientational arrangement of lipid headgroup atoms. A stronger spatial correlation and larger ranges of molecular orientations and positions are observed for 5CB molecules compared to 5CF. At the same time, 5CF molecules were found to bind more strongly to lipid headgroups, thereby slowing the lateral motion of lipid molecules.

Adaptive noise correction of dual-energy computed tomography images.

PubMed

Maia, Rafael Simon; Jacob, Christian; Hara, Amy K; Silva, Alvin C; Pavlicek, William; Mitchell, J Ross

2016-04-01

Noise reduction in material density images is a necessary preprocessing step for the correct interpretation of dual-energy computed tomography (DECT) images. In this paper we describe a new method based on a local adaptive processing to reduce noise in DECT images An adaptive neighborhood Wiener (ANW) filter was implemented and customized to use local characteristics of material density images. The ANW filter employs a three-level wavelet approach, combined with the application of an anisotropic diffusion filter. Material density images and virtual monochromatic images are noise corrected with two resulting noise maps. The algorithm was applied and quantitatively evaluated in a set of 36 images. From that set of images, three are shown here, and nine more are shown in the online supplementary material. Processed images had higher signal-to-noise ratio (SNR) and contrast-to-noise ratio (CNR) than the raw material density images. The average improvements in SNR and CNR for the material density images were 56.5 and 54.75%, respectively. We developed a new DECT noise reduction algorithm. We demonstrate throughout a series of quantitative analyses that the algorithm improves the quality of material density images and virtual monochromatic images.

Investigating the Effects of Motion Streaks on pQCT-Derived Leg Muscle Density and Its Association With Fractures.

PubMed

Chan, Adrian C H; Adachi, Jonathan D; Papaioannou, Alexandra; Wong, Andy Kin On

Lower peripheral quantitative computed tomography (pQCT)-derived leg muscle density has been associated with fragility fractures in postmenopausal women. Limb movement during image acquisition may result in motion streaks in muscle that could dilute this relationship. This cross-sectional study examined a subset of women from the Canadian Multicentre Osteoporosis Study. pQCT leg scans were qualitatively graded (1-5) for motion severity. Muscle and motion streak were segmented using semi-automated (watershed) and fully automated (threshold-based) methods, computing area, and density. Binary logistic regression evaluated odds ratios (ORs) for fragility or all-cause fractures related to each of these measures with covariate adjustment. Among the 223 women examined (mean age: 72.7 ± 7.1 years, body mass index: 26.30 ± 4.97 kg/m 2 ), muscle density was significantly lower after removing motion (p < 0.001) for both methods. Motion streak areas segmented using the semi-automated method correlated better with visual motion grades (rho = 0.90, p < 0.01) compared to the fully automated method (rho = 0.65, p < 0.01). Although the analysis-reanalysis precision of motion streak area segmentation using the semi-automated method is above 5% error (6.44%), motion-corrected muscle density measures remained well within 2% analytical error. The effect of motion-correction on strengthening the association between muscle density and fragility fractures was significant when motion grade was ≥3 (p interaction <0.05). This observation was most dramatic for the semi-automated algorithm (OR: 1.62 [0.82,3.17] before to 2.19 [1.05,4.59] after correction). Although muscle density showed an overall association with all-cause fractures (OR: 1.49 [1.05,2.12]), the effect of motion-correction was again, most impactful within individuals with scans showing grade 3 or above motion. Correcting for motion in pQCT leg scans strengthened the relationship between muscle density and fragility fractures, particularly in scans with motion grades of 3 or above. Motion streaks are not confounders to the relationship between pQCT-derived leg muscle density and fractures, but may introduce heterogeneity in muscle density measurements, rendering associations with fractures to be weaker. Copyright © 2016. Published by Elsevier Inc.

Microstructure of selective laser melted CM247LC nickel-based superalloy and its evolution through heat treatment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Divya, V.D., E-mail: dv272@cam.ac.uk; Muñoz-Moreno, R.; Messé, O.M.D.M.

2016-04-15

The selective laser melting of high temperature alloys is of great interest to the aerospace industry as it offers the prospect of producing more complex geometries than can be achieved with other manufacturing methods. In this study, the microstructure of the nickel-based superalloy, CM247LC, has been characterised following selective laser melting and after a post deposition heat treatment below the γ′ solvus temperature. In the as-deposited state, scanning electron microscopy with electron backscatter diffraction revealed a fine, cellular microstructure with preferential alignment of 〈001〉 along the build direction. A high dislocation density was seen at the periphery of the cells,more » indicating substantial localised deformation of the material. Fine primary MC carbides were also observed in the inter-cellular regions. High-resolution transmission electron microscopy identified the occurrence of very fine γ′ precipitates, approximately 5 nm in diameter, dispersed within the gamma phase. After heat treatment, the elongated cell colonies were observed to partially coalesce, accompanied by a decrease in dislocation density, producing columnar grains along the build direction. Cuboidal γ′ precipitates approximately 500 nm in diameter were observed to form in the recrystallised grains, accompanied by larger γ′ precipitates on the grain boundaries.« less

Meso-scale defect evaluation of selective laser melting using spatially resolved acoustic spectroscopy

PubMed Central

Hirsch, M.; Catchpole-Smith, S.; Patel, R.; Marrow, P.; Li, Wenqi; Tuck, C.; Sharples, S. D.

2017-01-01

Developments in additive manufacturing technology are serving to expand the potential applications. Critical developments are required in the supporting areas of measurement and in process inspection to achieve this. CM247LC is a nickel superalloy that is of interest for use in aerospace and civil power plants. However, it is difficult to process via selective laser melting (SLM) as it suffers from cracking during rapid cooling and solidification. This limits the viability of CM247LC parts created using SLM. To quantify part integrity, spatially resolved acoustic spectroscopy (SRAS) has been identified as a viable non-destructive evaluation technique. In this study, a combination of optical microscopy and SRAS was used to identify and classify the surface defects present in SLM-produced parts. By analysing the datasets and scan trajectories, it is possible to correlate morphological information with process parameters. Image processing was used to quantify porosity and cracking for bulk density measurement. Analysis of surface acoustic wave data showed that an error in manufacture in the form of an overscan occurred. Comparing areas affected by overscan with a bulk material, a change in defect density from 1.17% in the bulk material to 5.32% in the overscan regions was observed, highlighting the need to reduce overscan areas in manufacture. PMID:28989306

Meso-scale defect evaluation of selective laser melting using spatially resolved acoustic spectroscopy.

PubMed

Hirsch, M; Catchpole-Smith, S; Patel, R; Marrow, P; Li, Wenqi; Tuck, C; Sharples, S D; Clare, A T

2017-09-01

Developments in additive manufacturing technology are serving to expand the potential applications. Critical developments are required in the supporting areas of measurement and in process inspection to achieve this. CM247LC is a nickel superalloy that is of interest for use in aerospace and civil power plants. However, it is difficult to process via selective laser melting (SLM) as it suffers from cracking during rapid cooling and solidification. This limits the viability of CM247LC parts created using SLM. To quantify part integrity, spatially resolved acoustic spectroscopy (SRAS) has been identified as a viable non-destructive evaluation technique. In this study, a combination of optical microscopy and SRAS was used to identify and classify the surface defects present in SLM-produced parts. By analysing the datasets and scan trajectories, it is possible to correlate morphological information with process parameters. Image processing was used to quantify porosity and cracking for bulk density measurement. Analysis of surface acoustic wave data showed that an error in manufacture in the form of an overscan occurred. Comparing areas affected by overscan with a bulk material, a change in defect density from 1.17% in the bulk material to 5.32% in the overscan regions was observed, highlighting the need to reduce overscan areas in manufacture.

Segmental vs non-segmental thoracic pedicle screws constructs in adolescent idiopathic scoliosis: is there any implant alloy effect?

PubMed

Di Silvestre, Mario; Bakaloudis, Georgeous; Ruosi, Carlo; Pipola, Valerio; Colella, Gianluca; Greggi, Tiziana; Ruffilli, Alberto; Vommaro, Francesco

2017-10-01

The aim of this study is to understand how many anchor sites are necessary to obtain maximum posterior correction of idiopathic scoliotic curve and if the alloy of instrumentation, stainless steel or titanium, may have a role in the percent of scoliosis correction. We reviewed 143 consecutive patients, affected by AIS (Lenke 1-2), who underwent a posterior spinal fusion with pedicle screw-only instrumentation between 2002 and 2005. According to the implant density and alloy used we divided the cohort in four groups. All 143 patients were reviewed at an average follow-up of 7, 2 years, the overall final main thoracic curve correction averaged 61.4%, whereas the implant density within the major curve averaged 71%. A significant correlation was observed between final% MT correction and preoperative MT flexibility and implant density. When stainless steel instrumentation is used non-segmental pedicle screw constructs seem to be equally effective as segmental instrumentations in obtaining satisfactory results in patients with main thoracic AIS. When the implant alloy used is titanium one, an implant density of ≥60% should be guaranteed to achieve similar results.

Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction.

PubMed

Whittleton, Sarah R; Otero-de-la-Roza, A; Johnson, Erin R

2017-02-14

Accurate energy ranking is a key facet to the problem of first-principles crystal-structure prediction (CSP) of molecular crystals. This work presents a systematic assessment of B86bPBE-XDM, a semilocal density functional combined with the exchange-hole dipole moment (XDM) dispersion model, for energy ranking using 14 compounds from the first five CSP blind tests. Specifically, the set of crystals studied comprises 11 rigid, planar compounds and 3 co-crystals. The experimental structure was correctly identified as the lowest in lattice energy for 12 of the 14 total crystals. One of the exceptions is 4-hydroxythiophene-2-carbonitrile, for which the experimental structure was correctly identified once a quasi-harmonic estimate of the vibrational free-energy contribution was included, evidencing the occasional importance of thermal corrections for accurate energy ranking. The other exception is an organic salt, where charge-transfer error (also called delocalization error) is expected to cause the base density functional to be unreliable. Provided the choice of base density functional is appropriate and an estimate of temperature effects is used, XDM-corrected density-functional theory is highly reliable for the energetic ranking of competing crystal structures.

Work-function calculations for a symmetrical total-charge-density profile at the metallic surface

NASA Astrophysics Data System (ADS)

Wojciechowski, K. F.; Sobańska-Nowotnik, M.

1983-07-01

It is shown that, if the total-charge-density profile nT(x) at the surface of jellium satisfies the Budd-Vannimenus constraint and also is a symmetrical function of x, relative to the ordinate axis, then the work-function variation versus the Wigner-Seitz radius rs does not depend on the form of nT(x). Also the simple linear-density profile is used to calculate the work function by application of the variational principle for the energy, including the first and second density-gradient corrections to the kinetic energy and the first gradient correction to the exchange and correlation energy. The results for the work function are in good agreement with the polycrystalline values for low-density metals.

A method to estimate the neutral atmospheric density near the ionospheric main peak of Mars

NASA Astrophysics Data System (ADS)

Zou, Hong; Ye, Yu Guang; Wang, Jin Song; Nielsen, Erling; Cui, Jun; Wang, Xiao Dong

2016-04-01

A method to estimate the neutral atmospheric density near the ionospheric main peak of Mars is introduced in this study. The neutral densities at 130 km can be derived from the ionospheric and atmospheric measurements of the Radio Science experiment on board Mars Global Surveyor (MGS). The derived neutral densities cover a large longitude range in northern high latitudes from summer to late autumn during 3 Martian years, which fills the gap of the previous observations for the upper atmosphere of Mars. The simulations of the Laboratoire de Météorologie Dynamique Mars global circulation model can be corrected with a simple linear equation to fit the neutral densities derived from the first MGS/RS (Radio Science) data sets (EDS1). The corrected simulations with the same correction parameters as for EDS1 match the derived neutral densities from two other MGS/RS data sets (EDS2 and EDS3) very well. The derived neutral density from EDS3 shows a dust storm effect, which is in accord with the Mars Express (MEX) Spectroscopy for Investigation of Characteristics of the Atmosphere of Mars measurement. The neutral density derived from the MGS/RS measurements can be used to validate the Martian atmospheric models. The method presented in this study can be applied to other radio occultation measurements, such as the result of the Radio Science experiment on board MEX.

Fermi orbital derivatives in self-interaction corrected density functional theory: Applications to closed shell atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pederson, Mark R., E-mail: mark.pederson@science.doe.gov

2015-02-14

A recent modification of the Perdew-Zunger self-interaction-correction to the density-functional formalism has provided a framework for explicitly restoring unitary invariance to the expression for the total energy. The formalism depends upon construction of Löwdin orthonormalized Fermi-orbitals which parametrically depend on variational quasi-classical electronic positions. Derivatives of these quasi-classical electronic positions, required for efficient minimization of the self-interaction corrected energy, are derived and tested, here, on atoms. Total energies and ionization energies in closed-shell singlet atoms, where correlation is less important, using the Perdew-Wang 1992 Local Density Approximation (PW92) functional, are in good agreement with experiment and non-relativistic quantum-Monte-Carlo results albeitmore » slightly too low.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sim, Eunji; Kim, Min-Cheol; Burke, Kieron

We investigate dissociation of diatomic molecules using standard density functional theory (DFT) and density-corrected density functional theory (DC-DFT) compared with CCSD(T) results as reference. The results show the difference between the HOMO values of dissociated atomic species often can be used as an indicator whether DFT would predict the correct dissociation limit. DFT predicts incorrect dissociation limits and charge distribution in molecules or molecular ions when the fragments have large HOMO differences, while DC-DFT and CCSD(T) do not. The criteria for large HOMO difference is about 2 ∼ 4 eV.

[Determination of five naphthaquinones in Arnebia euchroma by quantitative analysis multi-components with single-marker].

PubMed

Zhao, Wen-Wen; Wu, Zhi-Min; Wu, Xia; Zhao, Hai-Yu; Chen, Xiao-Qing

2016-10-01

This study is to determine five naphthaquinones (acetylshikonin, β-acetoxyisovalerylalkannin, isobutylshikonin, β,β'-dimethylacrylalkannin,α-methyl-n-butylshikonin） by quantitative analysis of multi-components with a single marker (QAMS). β,β'-Dimethylacrylalkannin was selected as the internal reference substance, and the relative correlation factors (RCFs) of acetylshikonin, β-acetoxyisovalerylalkannin, isobutylshikonin and α-methyl-n-butylshikonin were calculated. Then the ruggedness of relative correction factors was tested on different instruments and columns. Meanwhile, 16 batches of Arnebia euchroma were analyzed by external standard method (ESM) and QAMS, respectively. The peaks were identifited by LC-MS. The ruggedness of relative correction factors was good. And the analytical results calculated by ESM and QAMS showed no difference. The quantitative method established was feasible and suitable for the quality evaluation of A. euchroma. Copyright© by the Chinese Pharmaceutical Association.

Geological Corrections in Gravimetry

NASA Astrophysics Data System (ADS)

Mikuška, J.; Marušiak, I.

2015-12-01

Applying corrections for the known geology to gravity data can be traced back into the first quarter of the 20th century. Later on, mostly in areas with sedimentary cover, at local and regional scales, the correction known as gravity stripping has been in use since the mid 1960s, provided that there was enough geological information. Stripping at regional to global scales became possible after releasing the CRUST 2.0 and later CRUST 1.0 models in the years 2000 and 2013, respectively. Especially the later model provides quite a new view on the relevant geometries and on the topographic and crustal densities as well as on the crust/mantle density contrast. Thus, the isostatic corrections, which have been often used in the past, can now be replaced by procedures working with an independent information interpreted primarily from seismic studies. We have developed software for performing geological corrections in space domain, based on a-priori geometry and density grids which can be of either rectangular or spherical/ellipsoidal types with cells of the shapes of rectangles, tesseroids or triangles. It enables us to calculate the required gravitational effects not only in the form of surface maps or profiles but, for instance, also along vertical lines, which can shed some additional light on the nature of the geological correction. The software can work at a variety of scales and considers the input information to an optional distance from the calculation point up to the antipodes. Our main objective is to treat geological correction as an alternative to accounting for the topography with varying densities since the bottoms of the topographic masses, namely the geoid or ellipsoid, generally do not represent geological boundaries. As well we would like to call attention to the possible distortions of the corrected gravity anomalies. This work was supported by the Slovak Research and Development Agency under the contract APVV-0827-12.

Evaluation and characterization of fetal exposures to low frequency magnetic fields generated by laptop computers.

PubMed

Zoppetti, Nicola; Andreuccetti, Daniele; Bellieni, Carlo; Bogi, Andrea; Pinto, Iole

2011-12-01

Portable - or "laptop" - computers (LCs) are widely and increasingly used all over the world. Since LCs are often used in tight contact with the body even by pregnant women, fetal exposures to low frequency magnetic fields generated by these units can occur. LC emissions are usually characterized by complex waveforms and are often generated by the main AC power supply (when connected) and by the display power supply sub-system. In the present study, low frequency magnetic field emissions were measured for a set of five models of portable computers. For each of them, the magnetic flux density was characterized in terms not just of field amplitude, but also of the so called "weighted peak" (WP) index, introduced in the 2003 ICNIRP Statement on complex waveforms and confirmed in the 2010 ICNIRP Guidelines for low frequency fields. For the model of LC presenting the higher emission, a deeper analysis was also carried out, using numerical dosimetry techniques to calculate internal quantities (current density and in-situ electric field) with reference to a digital body model of a pregnant woman. Since internal quantities have complex waveforms too, the concept of WP index was extended to them, considering the ICNIRP basic restrictions defined in the 1998 Guidelines for the current density and in the 2010 Guidelines for the in-situ electric field. Induced quantities and WP indexes were computed using an appropriate original formulation of the well known Scalar Potential Finite Difference (SPFD) numerical method for electromagnetic dosimetry in quasi-static conditions. Copyright © 2011 Elsevier Ltd. All rights reserved.

High-speed, bi-directional dual-core fiber transmission system for high-density, short-reach optical interconnects

NASA Astrophysics Data System (ADS)

Geng, Ying; Li, Shenping; Li, Ming-Jun; Sutton, Clifford G.; McCollum, Robert L.; McClure, Randy L.; Koklyushkin, Alexander V.; Matthews, Karen I.; Luther, James P.; Butler, Douglas L.

2015-03-01

A complete single mode dual-core fiber system for short-reach optical interconnects is fabricated and tested for high-speed data transmission. It includes dual-core fibers capable of bi-directional data transmission, dual-core simplex LC connectors, and fan-outs. The transmission system offers simplified bi-directional traffic engineering with integrated bidirectional transceivers and compact system design, utilizing simplex dual-core LC connectors that use half the space while increasing the bandwidth density by a factor of two. The fiber has two cores that are compatible with single mode fiber and conforms to the industry standard outer diameter of 125 μm. This reduces operational complexity by reducing the size and number of fibers, cables and connectors. Measured OTDR loss for both cores was 0.34 dB/km at 1310 nm and 0.19 dB/km at 1550 nm. Crosstalk for a piece of 5.8 km long dual-core fiber was measured to be below -75 dB at 1310 nm, and below -40 dB at 1550 nm. Both free-space optics fan-outs and tapered-fiber-coupler based MCF fan-outs were evaluated for the transmission system. Error-free and penalty-free 25 Gb/s bi-directional transmission performance was demonstrated for three different fiber lengths, 200 m, 2 km and 10 km, using the complete all-fiber-based system including connectors and fan-outs. This single mode, dual-core fiber transmission system adds complementary value to systems where additional increases in bandwidth density can come from wavelength division multiplexing and multiple bits per symbol.

Quantum Fluctuations in Quasi-One-Dimensional Dipolar Bose-Einstein Condensates

NASA Astrophysics Data System (ADS)

Edler, D.; Mishra, C.; Wächtler, F.; Nath, R.; Sinha, S.; Santos, L.

2017-08-01

Recent experiments have revealed that beyond-mean-field corrections are much more relevant in weakly interacting dipolar condensates than in their nondipolar counterparts. We show that in quasi-one-dimensional geometries quantum corrections in dipolar and nondipolar condensates are strikingly different due to the peculiar momentum dependence of the dipolar interactions. The energy correction of the condensate presents not only a modified density dependence, but it may even change from attractive to repulsive at a critical density due to the surprising role played by the transversal directions. The anomalous quantum correction translates into a strongly modified physics for quantum-stabilized droplets and dipolar solitons. Moreover, and for similar reasons, quantum corrections of three-body correlations, and hence of three-body losses, are strongly modified by the dipolar interactions. This intriguing physics can be readily probed in current experiments with magnetic atoms.

Quantum Fluctuations in Quasi-One-Dimensional Dipolar Bose-Einstein Condensates.

PubMed

Edler, D; Mishra, C; Wächtler, F; Nath, R; Sinha, S; Santos, L

2017-08-04

Recent experiments have revealed that beyond-mean-field corrections are much more relevant in weakly interacting dipolar condensates than in their nondipolar counterparts. We show that in quasi-one-dimensional geometries quantum corrections in dipolar and nondipolar condensates are strikingly different due to the peculiar momentum dependence of the dipolar interactions. The energy correction of the condensate presents not only a modified density dependence, but it may even change from attractive to repulsive at a critical density due to the surprising role played by the transversal directions. The anomalous quantum correction translates into a strongly modified physics for quantum-stabilized droplets and dipolar solitons. Moreover, and for similar reasons, quantum corrections of three-body correlations, and hence of three-body losses, are strongly modified by the dipolar interactions. This intriguing physics can be readily probed in current experiments with magnetic atoms.

4D laser camera for accurate patient positioning, collision avoidance, image fusion and adaptive approaches during diagnostic and therapeutic procedures.

PubMed

Brahme, Anders; Nyman, Peter; Skatt, Björn

2008-05-01

A four-dimensional (4D) laser camera (LC) has been developed for accurate patient imaging in diagnostic and therapeutic radiology. A complementary metal-oxide semiconductor camera images the intersection of a scanned fan shaped laser beam with the surface of the patient and allows real time recording of movements in a three-dimensional (3D) or four-dimensional (4D) format (3D +time). The LC system was first designed as an accurate patient setup tool during diagnostic and therapeutic applications but was found to be of much wider applicability as a general 4D photon "tag" for the surface of the patient in different clinical procedures. It is presently used as a 3D or 4D optical benchmark or tag for accurate delineation of the patient surface as demonstrated for patient auto setup, breathing and heart motion detection. Furthermore, its future potential applications in gating, adaptive therapy, 3D or 4D image fusion between most imaging modalities and image processing are discussed. It is shown that the LC system has a geometrical resolution of about 0, 1 mm and that the rigid body repositioning accuracy is about 0, 5 mm below 20 mm displacements, 1 mm below 40 mm and better than 2 mm at 70 mm. This indicates a slight need for repeated repositioning when the initial error is larger than about 50 mm. The positioning accuracy with standard patient setup procedures for prostate cancer at Karolinska was found to be about 5-6 mm when independently measured using the LC system. The system was found valuable for positron emission tomography-computed tomography (PET-CT) in vivo tumor and dose delivery imaging where it potentially may allow effective correction for breathing artifacts in 4D PET-CT and image fusion with lymph node atlases for accurate target volume definition in oncology. With a LC system in all imaging and radiation therapy rooms, auto setup during repeated diagnostic and therapeutic procedures may save around 5 min per session, increase accuracy and allow efficient image fusion between all imaging modalities employed.

Gene Expression of Desaturase (FADS1 and FADS2) and Elongase (ELOVL5) Enzymes in Peripheral Blood: Association with Polyunsaturated Fatty Acid Levels and Atopic Eczema in 4-Year-Old Children

PubMed Central

Chisaguano, Aida Maribel; Montes, Rosa; Pérez-Berezo, Teresa; Castellote, Ana Isabel; Guerendiain, Marcela; Bustamante, Mariona; Morales, Eva; García-Esteban, Raquel; Sunyer, Jordi; Franch, Àngels; López-Sabater, M. Carmen

2013-01-01

Abstract Background It is unknown if changes in the gene expression of the desaturase and elongase enzymes are associated with abnormal n-6 long chain polyunsaturated fatty acid (LC-PUFA) levels in children with atopic eczema (AE). We analyzed whether mRNA-expression of genes encoding key enzymes of LC-PUFA synthesis (FADS1, FADS2 and ELOVL5) is associated with circulating LC-PUFA levels and risk of AE in 4-year-old children. Methods AE (n=20) and non-AE (n=104) children participating in the Sabadell cohort within the INfancia y Medio Ambiente (INMA) Project were included in the present study. RT-PCR with TaqMan Low-Density Array cards was used to measure the mRNA-expression of FADS1, FADS2 and ELOVL5. LC-PUFA levels were measured by fast gas chromatography in plasma phospholipids. The relationship of gene expression with LC-PUFA levels and enzyme activities was evaluated by Pearson’s rank correlation coefficient, and logistic regression models were used to study its association with risk of developing AE. Results Children with AE had lower levels of several n-6 PUFA members, dihomo-γ-linolenic (DGLA) and arachidonic (AA) acids. mRNA-expression levels of FADS1 and 2 strongly correlated with DGLA levels and with D6D activity. FADS2 and ELOVL5 mRNA-expression levels were significantly lower in AE than in non-AE children (-40.30% and -20.36%; respectively), but no differences were found for FADS1. Conclusions and Significance Changes in the mRNA-expression levels of FADS1 and 2 directly affect blood DGLA levels and D6D activity. This study suggests that lower mRNA-expressions of FADS2 and ELOVL5 are associated with higher risk of atopic eczema in young children. PMID:24167612

Self-organization of a wedge-shaped surfactant in monolayers and multilayers.

PubMed

Cain, Nicholas; Van Bogaert, Josh; Gin, Douglas L; Hammond, Scott R; Schwartz, Daniel K

2007-01-16

The self-organization behavior of a wedge-shaped surfactant, disodium-3,4,5-tris(dodecyloxy)phenylmethylphosphonate, was studied in Langmuir monolayers (at the air-water interface), Langmuir-Blodgett (LB) monolayers and multilayers, and films adsorbed spontaneously from isooctane solution onto a mica substrate (self-assembled films). This compound forms an inverted hexagonal lyotropic liquid crystal phase in the bulk and in thick adsorbed films. Surface pressure isotherm and Brewster angle microscope (BAM) studies of Langmuir monolayers revealed three phases: gas (G), liquid expanded (LE), and liquid condensed (LC). The surface pressure-temperature phase diagram was determined in detail; a triple point was found at approximately 10 degrees C. Atomic force microscope (AFM) images of LB monolayers transferred from various regions of the phase diagram were consistent with the BAM images and indicated that the LE regions are approximately 0.5 nm thinner than the LC regions. AFM images were also obtained of self-assembled films after various adsorption times. For short adsorption times, when monolayer self-assembly was incomplete, the film topography indicated the coexistence of two distinct monolayer phases. The height difference between these two phases was again 0.5 nm, suggesting a correspondence with the LE/LC coexistence observed in the Langmuir monolayers. For longer immersion times, adsorbed multilayers assembled into highly organized periodic arrays of inverse cylindrical micelles. Similar periodic structures, with the same repeat distance of 4.5 nm, were also observed in three-layer LB films. However, the regions of organized periodic structure were much smaller and more poorly correlated in the LB multilayers than in the films adsorbed from solution. Collectively, these observations indicate a high degree of similarity between the molecular organization in Langmuir layers/LB films and adsorbed self-assembled films. In both cases, monolayers progress through an LE phase, into LE/LC coexistence, and finally into LC phase as surface density increases. Following the deposition of an additional bilayer, the film reorganizes to form an array of inverted cylindrical micelles.

Gene expression of desaturase (FADS1 and FADS2) and Elongase (ELOVL5) enzymes in peripheral blood: association with polyunsaturated fatty acid levels and atopic eczema in 4-year-old children.

PubMed

Chisaguano, Aida Maribel; Montes, Rosa; Pérez-Berezo, Teresa; Castellote, Ana Isabel; Guerendiain, Marcela; Bustamante, Mariona; Morales, Eva; García-Esteban, Raquel; Sunyer, Jordi; Franch, Angels; López-Sabater, M Carmen

2013-01-01

It is unknown if changes in the gene expression of the desaturase and elongase enzymes are associated with abnormal n-6 long chain polyunsaturated fatty acid (LC-PUFA) levels in children with atopic eczema (AE). We analyzed whether mRNA-expression of genes encoding key enzymes of LC-PUFA synthesis (FADS1, FADS2 and ELOVL5) is associated with circulating LC-PUFA levels and risk of AE in 4-year-old children. AE (n=20) and non-AE (n=104) children participating in the Sabadell cohort within the INfancia y Medio Ambiente (INMA) Project were included in the present study. RT-PCR with TaqMan Low-Density Array cards was used to measure the mRNA-expression of FADS1, FADS2 and ELOVL5. LC-PUFA levels were measured by fast gas chromatography in plasma phospholipids. The relationship of gene expression with LC-PUFA levels and enzyme activities was evaluated by Pearson's rank correlation coefficient, and logistic regression models were used to study its association with risk of developing AE. Children with AE had lower levels of several n-6 PUFA members, dihomo-γ-linolenic (DGLA) and arachidonic (AA) acids. mRNA-expression levels of FADS1 and 2 strongly correlated with DGLA levels and with D6D activity. FADS2 and ELOVL5 mRNA-expression levels were significantly lower in AE than in non-AE children (-40.30% and -20.36%; respectively), but no differences were found for FADS1. Changes in the mRNA-expression levels of FADS1 and 2 directly affect blood DGLA levels and D6D activity. This study suggests that lower mRNA-expressions of FADS2 and ELOVL5 are associated with higher risk of atopic eczema in young children.

Evaluation of Normalization Methods on GeLC-MS/MS Label-Free Spectral Counting Data to Correct for Variation during Proteomic Workflows

NASA Astrophysics Data System (ADS)

Gokce, Emine; Shuford, Christopher M.; Franck, William L.; Dean, Ralph A.; Muddiman, David C.

2011-12-01

Normalization of spectral counts (SpCs) in label-free shotgun proteomic approaches is important to achieve reliable relative quantification. Three different SpC normalization methods, total spectral count (TSpC) normalization, normalized spectral abundance factor (NSAF) normalization, and normalization to selected proteins (NSP) were evaluated based on their ability to correct for day-to-day variation between gel-based sample preparation and chromatographic performance. Three spectral counting data sets obtained from the same biological conidia sample of the rice blast fungus Magnaporthe oryzae were analyzed by 1D gel and liquid chromatography-tandem mass spectrometry (GeLC-MS/MS). Equine myoglobin and chicken ovalbumin were spiked into the protein extracts prior to 1D-SDS- PAGE as internal protein standards for NSP. The correlation between SpCs of the same proteins across the different data sets was investigated. We report that TSpC normalization and NSAF normalization yielded almost ideal slopes of unity for normalized SpC versus average normalized SpC plots, while NSP did not afford effective corrections of the unnormalized data. Furthermore, when utilizing TSpC normalization prior to relative protein quantification, t-testing and fold-change revealed the cutoff limits for determining real biological change to be a function of the absolute number of SpCs. For instance, we observed the variance decreased as the number of SpCs increased, which resulted in a higher propensity for detecting statistically significant, yet artificial, change for highly abundant proteins. Thus, we suggest applying higher confidence level and lower fold-change cutoffs for proteins with higher SpCs, rather than using a single criterion for the entire data set. By choosing appropriate cutoff values to maintain a constant false positive rate across different protein levels (i.e., SpC levels), it is expected this will reduce the overall false negative rate, particularly for proteins with higher SpCs.

Ligand Electron Density Shape Recognition Using 3D Zernike Descriptors

NASA Astrophysics Data System (ADS)

Gunasekaran, Prasad; Grandison, Scott; Cowtan, Kevin; Mak, Lora; Lawson, David M.; Morris, Richard J.

We present a novel approach to crystallographic ligand density interpretation based on Zernike shape descriptors. Electron density for a bound ligand is expanded in an orthogonal polynomial series (3D Zernike polynomials) and the coefficients from this expansion are employed to construct rotation-invariant descriptors. These descriptors can be compared highly efficiently against large databases of descriptors computed from other molecules. In this manuscript we describe this process and show initial results from an electron density interpretation study on a dataset containing over a hundred OMIT maps. We could identify the correct ligand as the first hit in about 30 % of the cases, within the top five in a further 30 % of the cases, and giving rise to an 80 % probability of getting the correct ligand within the top ten matches. In all but a few examples, the top hit was highly similar to the correct ligand in both shape and chemistry. Further extensions and intrinsic limitations of the method are discussed.

A perspective on thirty years of the Webb, Pearman and Leuning density corrections

Treesearch

Xuhui Lee; William J. Massman

2011-01-01

The density correction theory of Webb et al. (1980, Q J Roy Meteorol Soc 106: 85-100, hereafter WPL) is a principle underpinning the experimental investigation of surface fluxes of energy and masses in the atmospheric boundary layer. It has a long-lasting influence in boundary-layer meteorology and micrometeorology, and the year 2010 marks the 30th anniversary of the...

Analytical model of threshold voltage degradation due to localized charges in gate material engineered Schottky barrier cylindrical GAA MOSFETs

NASA Astrophysics Data System (ADS)

Kumar, Manoj; Haldar, Subhasis; Gupta, Mridula; Gupta, R. S.

2016-10-01

The threshold voltage degradation due to the hot carrier induced localized charges (LC) is a major reliability concern for nanoscale Schottky barrier (SB) cylindrical gate all around (GAA) metal-oxide-semiconductor field-effect transistors (MOSFETs). The degradation physics of gate material engineered (GME)-SB-GAA MOSFETs due to LC is still unexplored. An explicit threshold voltage degradation model for GME-SB-GAA-MOSFETs with the incorporation of localized charges (N it) is developed. To accurately model the threshold voltage the minimum channel carrier density has been taken into account. The model renders how +/- LC affects the device subthreshold performance. One-dimensional (1D) Poisson’s and 2D Laplace equations have been solved for two different regions (fresh and damaged) with two different gate metal work-functions. LCs are considered at the drain side with low gate metal work-function as N it is more vulnerable towards the drain. For the reduction of carrier mobility degradation, a lightly doped channel has been considered. The proposed model also includes the effect of barrier height lowering at the metal-semiconductor interface. The developed model results have been verified using numerical simulation data obtained by the ATLAS-3D device simulator and excellent agreement is observed between analytical and simulation results.

Implementation of an approximate self-energy correction scheme in the orthogonalized linear combination of atomic orbitals method of band-structure calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gu, Z.; Ching, W.Y.

Based on the Sterne-Inkson model for the self-energy correction to the single-particle energy in the local-density approximation (LDA), we have implemented an approximate energy-dependent and [bold k]-dependent [ital GW] correction scheme to the orthogonalized linear combination of atomic orbital-based local-density calculation for insulators. In contrast to the approach of Jenkins, Srivastava, and Inkson, we evaluate the on-site exchange integrals using the LDA Bloch functions throughout the Brillouin zone. By using a [bold k]-weighted band gap [ital E][sub [ital g

Guiding supersonic projectiles using optically generated air density channels

NASA Astrophysics Data System (ADS)

Johnson, Luke A.; Sprangle, Phillip

2015-09-01

We investigate the feasibility of using optically generated channels of reduced air density to provide trajectory correction (guiding) for a supersonic projectile. It is shown that the projectile experiences a force perpendicular to its direction of motion as one side of the projectile passes through a channel of reduced air density. A single channel of reduced air density can be generated by the energy deposited from filamentation of an intense laser pulse. We propose changing the laser pulse energy from shot-to-shot to build longer effective channels. Current femtosecond laser systems with multi-millijoule pulses could provide trajectory correction of several meters on 5 km trajectories for sub-kilogram projectiles traveling at Mach 3.

Global analysis of Skyrme forces with higher-order density dependencies

NASA Astrophysics Data System (ADS)

Zuo, Zhi-Wei; Pei, Jun-Chen; Xiong, Xue-Yu; Zhu, Yi

2018-05-01

The density-dependent term in Skyrme forces is essential to simulate three-body and many-body correlations beyond the low-momentum two-body interaction. We speculate that a single density term may be insufficient and a higher-order density dependent term is added. The present work investigates the influence of higher-order density dependencies based on extended UNEDF0 and SkM* forces. Global descriptions of nuclear masses and charge radii are presented. The extended UNEDF0 force gives a global rms error on binding energies of 1.29 MeV. The influence on fission barriers and equation of state are also investigated. Perspectives to improve Skyrme forces are discussed, including global center-of-mass corrections and Lipkin-Nogami pairing corrections. Supported by National Natural Science Foundation of China (11522538)

[Development of a Striatal and Skull Phantom for Quantitative 123I-FP-CIT SPECT].

PubMed

Ishiguro, Masanobu; Uno, Masaki; Miyazaki, Takuma; Kataoka, Yumi; Toyama, Hiroshi; Ichihara, Takashi

123 Iodine-labelled N-(3-fluoropropyl) -2β-carbomethoxy-3β-(4-iodophenyl) nortropane ( 123 I-FP-CIT) single photon emission computerized tomography (SPECT) images are used for differential diagnosis such as Parkinson's disease (PD). Specific binding ratio (SBR) is affected by scattering and attenuation in SPECT imaging, because gender and age lead to changes in skull density. It is necessary to clarify and correct the influence of the phantom simulating the the skull. The purpose of this study was to develop phantoms that can evaluate scattering and attenuation correction. Skull phantoms were prepared based on the measuring the results of the average computed tomography (CT) value, average skull thickness of 12 males and 16 females. 123 I-FP-CIT SPECT imaging of striatal phantom was performed with these skull phantoms, which reproduced normal and PD. SPECT images, were reconstructed with scattering and attenuation correction. SBR with partial volume effect corrected (SBR act ) and conventional SBR (SBR Bolt ) were measured and compared. The striatum and the skull phantoms along with 123 I-FP-CIT were able to reproduce the normal accumulation and disease state of PD and further those reproduced the influence of skull density on SPECT imaging. The error rate with the true SBR, SBR act was much smaller than SBR Bolt . The effect on SBR could be corrected by scattering and attenuation correction even if the skull density changes with 123 I-FP-CIT on SPECT imaging. The combination of triple energy window method and CT-attenuation correction method would be the best correction method for SBR act .

Free-energy-based lattice Boltzmann model for the simulation of multiphase flows with density contrast.

PubMed

Shao, J Y; Shu, C; Huang, H B; Chew, Y T

2014-03-01

A free-energy-based phase-field lattice Boltzmann method is proposed in this work to simulate multiphase flows with density contrast. The present method is to improve the Zheng-Shu-Chew (ZSC) model [Zheng, Shu, and Chew, J. Comput. Phys. 218, 353 (2006)] for correct consideration of density contrast in the momentum equation. The original ZSC model uses the particle distribution function in the lattice Boltzmann equation (LBE) for the mean density and momentum, which cannot properly consider the effect of local density variation in the momentum equation. To correctly consider it, the particle distribution function in the LBE must be for the local density and momentum. However, when the LBE of such distribution function is solved, it will encounter a severe numerical instability. To overcome this difficulty, a transformation, which is similar to the one used in the Lee-Lin (LL) model [Lee and Lin, J. Comput. Phys. 206, 16 (2005)] is introduced in this work to change the particle distribution function for the local density and momentum into that for the mean density and momentum. As a result, the present model still uses the particle distribution function for the mean density and momentum, and in the meantime, considers the effect of local density variation in the LBE as a forcing term. Numerical examples demonstrate that both the present model and the LL model can correctly simulate multiphase flows with density contrast, and the present model has an obvious improvement over the ZSC model in terms of solution accuracy. In terms of computational time, the present model is less efficient than the ZSC model, but is much more efficient than the LL model.

Thermal properties of nuclear matter in a variational framework with relativistic corrections

NASA Astrophysics Data System (ADS)

Zaryouni, S.; Hassani, M.; Moshfegh, H. R.

2014-01-01

The properties of hot symmetric nuclear matter for a wide range of densities and temperatures are investigated by employing the AV14 potential within the lowest order constrained variational (LOCV) method with the inclusion of a phenomenological three-body force as well as relativistic corrections. The relativistic corrections of many-body kinetic energies as well as the boot interaction corrections are presented for a wide range of densities and temperatures. The free energy, pressure, incompressibility, and other thermodynamic quantities of symmetric nuclear matter are obtained and discussed. The critical temperature is found, and the liquid-gas phase transition is analyzed both with and without the inclusion of three-body forces and relativistic corrections in the LOCV approach. It is shown that the critical temperature is strongly affected by the three-body forces but does not depend on the relativistic corrections. Finally, the results obtained in the present study are compared with other many-body calculations and experimental predictions.

Signature-Discovery Approach for Sample Matching of a Nerve-Agent Precursor using Liquid Chromatography–Mass Spectrometry, XCMS, and Chemometrics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fraga, Carlos G.; Clowers, Brian H.; Moore, Ronald J.

2010-05-15

This report demonstrates the use of bioinformatic and chemometric tools on liquid chromatography mass spectrometry (LC-MS) data for the discovery of ultra-trace forensic signatures for sample matching of various stocks of the nerve-agent precursor known as methylphosphonic dichloride (dichlor). The use of the bioinformatic tool known as XCMS was used to comprehensively search and find candidate LC-MS peaks in a known set of dichlor samples. These candidate peaks were down selected to a group of 34 impurity peaks. Hierarchal cluster analysis and factor analysis demonstrated the potential of these 34 impurities peaks for matching samples based on their stock source.more » Only one pair of dichlor stocks was not differentiated from one another. An acceptable chemometric approach for sample matching was determined to be variance scaling and signal averaging of normalized duplicate impurity profiles prior to classification by k-nearest neighbors. Using this approach, a test set of dichlor samples were all correctly matched to their source stock. The sample preparation and LC-MS method permitted the detection of dichlor impurities presumably in the parts-per-trillion (w/w). The detection of a common impurity in all dichlor stocks that were synthesized over a 14-year period and by different manufacturers was an unexpected discovery. Our described signature-discovery approach should be useful in the development of a forensic capability to help in criminal investigations following chemical attacks.« less

Combined use of algorithms for peak picking, peak tracking and retention modelling to optimize the chromatographic conditions for liquid chromatography-mass spectrometry analysis of fluocinolone acetonide and its degradation products.

PubMed

Fredriksson, Mattias J; Petersson, Patrik; Axelsson, Bengt-Olof; Bylund, Dan

2011-10-17

A strategy for rapid optimization of liquid chromatography column temperature and gradient shape is presented. The optimization as such is based on the well established retention and peak width models implemented in software like e.g. DryLab and LC simulator. The novel part of the strategy is a highly automated processing algorithm for detection and tracking of chromatographic peaks in noisy liquid chromatography-mass spectrometry (LC-MS) data. The strategy is presented and visualized by the optimization of the separation of two degradants present in ultraviolet (UV) exposed fluocinolone acetonide. It should be stressed, however, that it can be utilized for LC-MS analysis of any sample and application where several runs are conducted on the same sample. In the application presented, 30 components that were difficult or impossible to detect in the UV data could be automatically detected and tracked in the MS data by using the proposed strategy. The number of correctly tracked components was above 95%. Using the parameters from the reconstructed data sets to the model gave good agreement between predicted and observed retention times at optimal conditions. The area of the smallest tracked component was estimated to 0.08% compared to the main component, a level relevant for the characterization of impurities in the pharmaceutical industry. Copyright © 2011 Elsevier B.V. All rights reserved.

Treatment of lung cancer in the elderly: Influence of comorbidity on toxicity and survival.

PubMed

Cardia, Joana; Calçada, Cármen; Pereira, Helena

2011-01-01

More than 50% of new cases of lung cancer (LC) are diagnosed in elderly patients. It is necessary to know correct treatment of these patients but there is a lack of evidence-based data regarding this age group, leading to an undertreatment based on a supposed lack of tolerance to radical treatments. To evaluate the results of radiotherapy (RT) treatment in elderly patients with LC in our institution and the relation between survival, toxicity and comorbidities. We retrospectively analyzed all patients over 70 years old with LC, treated with RT with or without chemotherapy (CT), in the radiotherapy department of the Instituto Português de Oncologia do Porto Francisco Gentil (IPOPFG), between January 2000 and December 2007. Three-year overall survival (OS) rate was 33.8%. Median progression free survival was 18.1 months. For patients treated with exclusive radical radiotherapy the 3-year OS rate was 51.5% and for patients treated with sequential and concurrent CTRT, 3-year survival rates were 44% and 25.4%, respectively. We did not find a statistical relationship between the presence of comorbidities and survival. Toxicity presented by the patients was not influenced by comorbidities and did not influence survival. Our results allow us to conclude that elderly patients are likely to benefit from radical treatments. Chemo-radiotherapy seems to increase survival but should be used carefully in old patients outside clinical trials. Comorbidities did not seem to influence survival and toxicity of treatments, although larger studies are necessary to prove this.

Erosive cola-based drinks affect the bonding to enamel surface: an in vitro study.

PubMed

Casas-Apayco, Leslie Caroll; Dreibi, Vanessa Manzini; Hipólito, Ana Carolina; Graeff, Márcia Sirlene Zardin; Rios, Daniela; Magalhães, Ana Carolina; Buzalaf, Marília Afonso Rabelo; Wang, Linda

2014-01-01

This study aimed to assess the impact of in vitro erosion provoked by different cola-based drinks (Coke types), associated or not with toothbrushing, to bonding to enamel. Fifty-six [Corrected] bovine enamel specimens were prepared and randomly assigned into seven groups (N=8): C- Control (neither eroded nor abraded), ERO-RC: 3x/1-minute immersion in Regular Coke (RC), ERO-LC: 3x/1-minute immersion in Light Coke (LC), ERO-ZC: 3x/1-minute immersion in Zero Coke (ZC) and three other eroded groups, subsequently abraded for 1-minute toothbrushing (EROAB-RC, EROAB-LC and EROAB-ZC, respectively). After challenges, they were stored overnight in artificial saliva for a total of 24 hours and restored with Adper Single Bond 2/Filtek Z350. Buildup coronal surfaces were cut in 1 mm2 -specimens and subjected to a microtensile test. Data were statistically analyzed by two-way ANOVA/Bonferroni tests (α=0.05). Failure modes were assessed by optical microscopy (X40). The Interface of the restorations were observed using Confocal Laser Scanning Microscopy (CLSM). All tested cola-based drinks significantly reduced the bond strength, which was also observed in the analyses of interfaces. Toothbrushing did not have any impact on the bond strength. CLSM showed that except for Zero Coke, all eroded specimens resulted in irregular hybrid layer formation. All cola-based drinks reduced the bond strength. Different patterns of hybrid layers were obtained revealing their impact, except for ZC.

Identification and characterization by LC-UV-MS/MS of melanotan II skin-tanning products sold illegally on the Internet.

PubMed

Breindahl, Torben; Evans-Brown, Michael; Hindersson, Peter; McVeigh, Jim; Bellis, Mark; Stensballe, Allan; Kimergård, Andreas

2015-02-01

New methods were developed and validated to determine the identity, contents, and purity of samples of melanotan II, a synthetic melanocortin receptor agonist, sold in vials as injectable skin-tanning products that were purchased from three online shops. Methods were based on liquid chromatography with ultra-violet detection (LC-UV) at wavelength 218 nm, and tandem mass spectrometric detection (MS/MS) after collision-induced fragmentation of the double charged [M+2H](2+) precursor ion (m/z 513). Identification of melanotan II was verified by correct chromatographic retention time, and relative abundance ratios of five qualifying fragment ions. LC-UV was used to quantify melanotan II as well as impurities. Method validation was performed with reference to guidelines for assessing active substances in authorized medicinal products to reach acceptable accuracy and precision. Vials from two shops contained unknown impurities ranging from 4.1 to 5.9%; impurities from one shop were below the quantification limit. The total amount of melanotan II in vials ranged between 4.32 and 8.84 mg, although each shop claimed that vials contained 10 mg melanotan II. A broad range of drugs used for enhancement purposes can be obtained from the illicit market. However, users of these drugs may be exposed to a range of potential harms, as shown in this study, given that these products are manufactured, distributed and supplied from an illicit market. Copyright © 2014 John Wiley & Sons, Ltd.

Development of primary standards for mass spectrometry to increase accuracy in quantifying environmental contaminants.

PubMed

Oates, R P; Mcmanus, Michelle; Subbiah, Seenivasan; Klein, David M; Kobelski, Robert

2017-07-14

Internal standards are essential in electrospray ionization liquid chromatography-mass spectrometry (ESI-LC-MS) to correct for systematic error associated with ionization suppression and/or enhancement. A wide array of instrument setups and interfaces has created difficulty in comparing the quantitation of absolute analyte response across laboratories. This communication demonstrates the use of primary standards as operational qualification standards for LC-MS instruments and their comparison with commonly accepted internal standards. In monitoring the performance of internal standards for perfluorinated compounds, potassium hydrogen phthalate (KHP) presented lower inter-day variability in instrument response than a commonly accepted deuterated perfluorinated internal standard (d3-PFOS), with percent relative standard deviations less than or equal to 6%. The inter-day precision of KHP was greater than d3-PFOS over a 28-day monitoring of perfluorooctanesulfonic acid (PFOS), across concentrations ranging from 0 to 100μg/L. The primary standard trometamol (Trizma) performed as well as known internal standards simeton and tris (2-chloroisopropyl) phosphate (TCPP), with intra-day precision of Trizma response as low as 7% RSD on day 28. The inter-day precision of Trizma response was found to be greater than simeton and TCPP, across concentrations of neonicotinoids ranging from 1 to 100μg/L. This study explores the potential of primary standards to be incorporated into LC-MS/MS methodology to improve the quantitative accuracy in environmental contaminant analysis. Copyright © 2017 Elsevier B.V. All rights reserved.

The optimized effective potential and the self-interaction correction in density functional theory: Application to molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Garza, Jorge; Nichols, Jeffrey A.; Dixon, David A.

2000-05-08

The Krieger, Li, and Iafrate approximation to the optimized effective potential including the self-interaction correction for density functional theory has been implemented in a molecular code, NWChem, that uses Gaussian functions to represent the Kohn and Sham spin-orbitals. The differences between the implementation of the self-interaction correction in codes where planewaves are used with an optimized effective potential are discussed. The importance of the localization of the spin-orbitals to maximize the exchange-correlation of the self-interaction correction is discussed. We carried out exchange-only calculations to compare the results obtained with these approximations, and those obtained with the local spin density approximation,more » the generalized gradient approximation and Hartree-Fock theory. Interesting results for the energy difference (GAP) between the highest occupied molecular orbital, HOMO, and the lowest unoccupied molecular orbital, LUMO, (spin-orbital energies of closed shell atoms and molecules) using the optimized effective potential and the self-interaction correction have been obtained. The effect of the diffuse character of the basis set on the HOMO and LUMO eigenvalues at the various levels is discussed. Total energies obtained with the optimized effective potential and the self-interaction correction show that the exchange energy with these approximations is overestimated and this will be an important topic for future work. (c) 2000 American Institute of Physics.« less

Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion Hydration.

PubMed

Soniat, Marielle; Rogers, David M; Rempe, Susan B

2015-07-14

A challenge in density functional theory is developing functionals that simultaneously describe intermolecular electron correlation and electron delocalization. Recent exchange-correlation functionals address those two issues by adding corrections important at long ranges: an atom-centered pairwise dispersion term to account for correlation and a modified long-range component of the electron exchange term to correct for delocalization. Here we investigate how those corrections influence the accuracy of binding free energy predictions for sodium-water clusters. We find that the dual-corrected ωB97X-D functional gives cluster binding energies closest to high-level ab initio methods (CCSD(T)). Binding energy decomposition shows that the ωB97X-D functional predicts the smallest ion-water (pairwise) interaction energy and larger multibody contributions for a four-water cluster than most other functionals - a trend consistent with CCSD(T) results. Also, ωB97X-D produces the smallest amounts of charge transfer and the least polarizable waters of the density functionals studied, which mimics the lower polarizability of CCSD. When compared with experimental binding free energies, however, the exchange-corrected CAM-B3LYP functional performs best (error <1 kcal/mol), possibly because of its parametrization to experimental formation enthalpies. For clusters containing more than four waters, "split-shell" coordination must be considered to obtain accurate free energies in comparison with experiment.

Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0-0 Electronic Excitation Energies.

PubMed

Jacquemin, Denis; Moore, Barry; Planchat, Aurélien; Adamo, Carlo; Autschbach, Jochen

2014-04-08

Using a set of 40 conjugated molecules, we assess the performance of an "optimally tuned" range-separated hybrid functional in reproducing the experimental 0-0 energies. The selected protocol accounts for the impact of solvation using a corrected linear-response continuum approach and vibrational corrections through calculations of the zero-point energies of both ground and excited-states and provides basis set converged data thanks to the systematic use of diffuse-containing atomic basis sets at all computational steps. It turns out that an optimally tuned long-range corrected hybrid form of the Perdew-Burke-Ernzerhof functional, LC-PBE*, delivers both the smallest mean absolute error (0.20 eV) and standard deviation (0.15 eV) of all tested approaches, while the obtained correlation (0.93) is large but remains slightly smaller than its M06-2X counterpart (0.95). In addition, the efficiency of two other recently developed exchange-correlation functionals, namely SOGGA11-X and ωB97X-D, has been determined in order to allow more complete comparisons with previously published data.

Long-term results of conservative surgery and radiotherapy for ductal carcinoma in situ using lung density correction: the University of Michigan experience.

PubMed

Ben-David, Merav A; Sturtz, David E; Griffith, Kent A; Douglas, Kathye R; Hayman, James A; Lichter, Allen S; Pierce, Lori J

2007-01-01

The purpose of the study was to review the treatment outcomes of 198 patients treated with breast-conserving surgery (BCS) and whole breast radiation therapy using lung density correction for ductal carcinoma in situ (DCIS). Between April 1985 and December 2002, 198 patients with 200 lesions diagnosed as DCIS (AJCC stage 0) were treated at the University of Michigan. All underwent BCS and whole breast radiotherapy. Median total follow-up was 6.2 years (range: 0.8-18.2). The 5- and 10-year cumulative rates of in-breast only failure were 5.9% (95% CI: 2.6-9.3%) and 9.8% (95% CI: 5.2-14.4%), respectively. Factors that significantly predicted for an increased risk of local failure were family history of breast cancer, positive or close surgical margins and age

Sap flow measurements combining sap-flux density radial profiles with punctual sap-flux density measurements in oak trees (Quercus ilex and Quercus pyrenaica) - water-use implications in a water-limited savanna-

NASA Astrophysics Data System (ADS)

Reyes, J. Leonardo; Lubczynski1, Maciek W.

2010-05-01

Sap flow measurement is a key aspect for understanding how plants use water and their impacts on the ecosystems. A variety of sensors have been developed to measure sap flow, each one with its unique characteristics. When the aim of a research is to have accurate tree water use calculations, with high temporal and spatial resolution (i.e. scaled), a sensor with high accuracy, high measurement efficiency, low signal-to-noise ratio and low price is ideal, but such has not been developed yet. Granier's thermal dissipation probes (TDP) have been widely used in many studies and various environmental conditions because of its simplicity, reliability, efficiency and low cost. However, it has two major flaws when is used in semi-arid environments and broad-stem tree species: it is often affected by high natural thermal gradients (NTG), which distorts the measurements, and it cannot measure the radial variability of sap-flux density in trees with sapwood thicker than two centimeters. The new, multi point heat field deformation sensor (HFD) is theoretically not affected by NTG, and it can measure the radial variability of the sap flow at different depths. However, its high cost is a serious limitation when simultaneous measurements are required in several trees (e.g. catchment-scale studies). The underlying challenge is to develop a monitoring schema in which HFD and TDP are combined to satisfy the needs of measurement efficiency and accuracy in water accounting. To assess the level of agreement between TDP and HFD methods in quantifying sap flow rates and temporal patterns on Quercus ilex (Q.i ) and Quercus pyrenaica trees (Q.p.), three measurement schemas: standard TDP, TDP-NTG-corrected and HFD were compared in dry season at the semi-arid Sardon area, near Salamanca in Spain in the period from June to September 2009. To correct TDP measurements with regard to radial sap flow variability, a radial sap flux density correction factor was applied and tested by adjusting TDP measurements using the HFD-measured radial profiles. The standard TDP daily mean of sap-flux density was 95% higher than the 2cm equivalent of the HFD for Q. ilex and 70% higher for Q. pyrenaica. NTG-corrected TDP daily mean of sap-flux density was 34% higher than HFD for Q. ilex and 47% lower for Q. pyrenaica. Regarding sap flow measurements, the standard TDP sap flow was 81% higher than HFD sap flow for Q. ilex and 297% for Q. pyrenaica. The NTG-corrected TDP sap flow was 24% higher than HFD sap flow for Q. ilex and 23% for Q. pyrenaica. The radial correction, for TDP-NTG-corrected sap-flux density, produced sap-flow measurements in well agreement with HFD, just slightly lower (-3% Q.i. and -4% Q.p.). The TDP-HFD sap flow data acquired in dry season over the savanna type of sparsely distributed oak trees (Q. ilex & Q. pyrenaica) showed that the TDP method must be corrected for NTG and for radial variability of sap flux density in trees with sapwood thicker than 2 cm. If such corrections are not taken into consideration, the amount of accounted water used by the trees is prone to overestimation, especially for Quercus pyrenaica. The obtained results indicate also that the combination of HFD and TDP leads to an efficient and accurate operational sap flow measurement schema that is currently in the optimization stage.

A study examining the bias of albumin and albumin/creatinine ratio measurements in urine.

PubMed

Jacobson, Beryl E; Seccombe, David W; Katayev, Alex; Levin, Adeera

2015-10-01

The objective of the study was to examine the bias of albumin and albumin/creatinine (ACR) measurements in urine. Pools of normal human urine were augmented with purified human serum albumin to generate a series of 12 samples covering the clinical range of interest for the measurement of ACR. Albumin and creatinine concentrations in these samples were analyzed three times on each of 3 days by 24 accredited laboratories in Canada and the USA. Reference values (RV) for albumin measurements were assigned by a liquid chromatography-tandem mass spectrometry (LC-MS/MS) comparative method and gravimetrically. Ten random urine samples (check samples) were analyzed as singlets and albumin and ACR values reported according to the routine practices of each laboratory. Augmented urine pools were shown to be commutable. Gravimetrically assigned target values were corrected for the presence of endogenous albumin using the LC-MS/MS comparative method. There was excellent agreement between the RVs as assigned by these two methods. All laboratory medians demonstrated a negative bias for the measurement of albumin in urine over the concentration range examined. The magnitude of this bias tended to decrease with increasing albumin concentrations. At baseline, only 10% of the patient ACR values met a performance limit of RV ± 15%. This increased to 84% and 86% following post-analytical correction for albumin and creatinine calibration bias, respectively. International organizations should take a leading role in the standardization of albumin measurements in urine. In the interim, accuracy based urine quality control samples may be used by clinical laboratories for monitoring the accuracy of their urinary albumin measurements.

TRIC: an automated alignment strategy for reproducible protein quantification in targeted proteomics

PubMed Central

Röst, Hannes L.; Liu, Yansheng; D’Agostino, Giuseppe; Zanella, Matteo; Navarro, Pedro; Rosenberger, George; Collins, Ben C.; Gillet, Ludovic; Testa, Giuseppe; Malmström, Lars; Aebersold, Ruedi

2016-01-01

Large scale, quantitative proteomic studies have become essential for the analysis of clinical cohorts, large perturbation experiments and systems biology studies. While next-generation mass spectrometric techniques such as SWATH-MS have substantially increased throughput and reproducibility, ensuring consistent quantification of thousands of peptide analytes across multiple LC-MS/MS runs remains a challenging and laborious manual process. To produce highly consistent and quantitatively accurate proteomics data matrices in an automated fashion, we have developed the TRIC software which utilizes fragment ion data to perform cross-run alignment, consistent peak-picking and quantification for high throughput targeted proteomics. TRIC uses a graph-based alignment strategy based on non-linear retention time correction to integrate peak elution information from all LC-MS/MS runs acquired in a study. When compared to state-of-the-art SWATH-MS data analysis, the algorithm was able to reduce the identification error by more than 3-fold at constant recall, while correcting for highly non-linear chromatographic effects. On a pulsed-SILAC experiment performed on human induced pluripotent stem (iPS) cells, TRIC was able to automatically align and quantify thousands of light and heavy isotopic peak groups and substantially increased the quantitative completeness and biological information in the data, providing insights into protein dynamics of iPS cells. Overall, this study demonstrates the importance of consistent quantification in highly challenging experimental setups, and proposes an algorithm to automate this task, constituting the last missing piece in a pipeline for automated analysis of massively parallel targeted proteomics datasets. PMID:27479329

Natural isotope correction of MS/MS measurements for metabolomics and (13)C fluxomics.

PubMed

Niedenführ, Sebastian; ten Pierick, Angela; van Dam, Patricia T N; Suarez-Mendez, Camilo A; Nöh, Katharina; Wahl, S Aljoscha

2016-05-01

Fluxomics and metabolomics are crucial tools for metabolic engineering and biomedical analysis to determine the in vivo cellular state. Especially, the application of (13)C isotopes allows comprehensive insights into the functional operation of cellular metabolism. Compared to single MS, tandem mass spectrometry (MS/MS) provides more detailed and accurate measurements of the metabolite enrichment patterns (tandem mass isotopomers), increasing the accuracy of metabolite concentration measurements and metabolic flux estimation. MS-type data from isotope labeling experiments is biased by naturally occurring stable isotopes (C, H, N, O, etc.). In particular, GC-MS(/MS) requires derivatization for the usually non-volatile intracellular metabolites introducing additional natural isotopes leading to measurements that do not directly represent the carbon labeling distribution. To make full use of LC- and GC-MS/MS mass isotopomer measurements, the influence of natural isotopes has to be eliminated (corrected). Our correction approach is analyzed for the two most common applications; (13)C fluxomics and isotope dilution mass spectrometry (IDMS) based metabolomics. Natural isotopes can have an impact on the calculated flux distribution which strongly depends on the substrate labeling and the actual flux distribution. Second, we show that in IDMS based metabolomics natural isotopes lead to underestimated concentrations that can and should be corrected with a nonlinear calibration. Our simulations indicate that the correction for natural abundance in isotope based fluxomics and quantitative metabolomics is essential for correct data interpretation. © 2015 Wiley Periodicals, Inc.

Periodic modulation-based stochastic resonance algorithm applied to quantitative analysis for weak liquid chromatography-mass spectrometry signal of granisetron in plasma

NASA Astrophysics Data System (ADS)

Xiang, Suyun; Wang, Wei; Xiang, Bingren; Deng, Haishan; Xie, Shaofei

2007-05-01

The periodic modulation-based stochastic resonance algorithm (PSRA) was used to amplify and detect the weak liquid chromatography-mass spectrometry (LC-MS) signal of granisetron in plasma. In the algorithm, the stochastic resonance (SR) was achieved by introducing an external periodic force to the nonlinear system. The optimization of parameters was carried out in two steps to give attention to both the signal-to-noise ratio (S/N) and the peak shape of output signal. By applying PSRA with the optimized parameters, the signal-to-noise ratio of LC-MS peak was enhanced significantly and distorted peak shape that often appeared in the traditional stochastic resonance algorithm was corrected by the added periodic force. Using the signals enhanced by PSRA, this method extended the limit of detection (LOD) and limit of quantification (LOQ) of granisetron in plasma from 0.05 and 0.2 ng/mL, respectively, to 0.01 and 0.02 ng/mL, and exhibited good linearity, accuracy and precision, which ensure accurate determination of the target analyte.

Emerging, Photonic Based Technologies for NASA Space Communications Applications

NASA Technical Reports Server (NTRS)

Pouch, John; Nguyen, Hung; Lee, Richard; Levi, Anthony; Bos, Philip; Titus, Charles; Lavrentovich, Oleg

2002-01-01

An objective of NASA's Computing, Information, and Communications Technology program is to support the development of technologies that could potentially lower the cost of the Earth science and space exploration missions, and result in greater scientific returns. NASA-supported photonic activities which will impact space communications will be described. The objective of the RF microphotonic research is to develop a Ka-band receiver that will enable the microwaves detected by an antenna to modulate a 1.55- micron optical carrier. A key element is the high-Q, microphotonic modulator that employs a lithium niobate microdisk. The technical approach could lead to new receivers that utilize ultra-fast, photonic signal processing techniques, and are low cost, compact, low weight and power efficient. The progress in the liquid crystal (LC) beam steering research will also be reported. The predicted benefits of an LC-based device on board a spacecraft include non-mechanical, submicroradian laser-beam pointing, milliradian scanning ranges, and wave-front correction. The potential applications of these emerging technologies to the various NASA missions will be presented.

Blue M2: an intermediate melanoidin studied via conceptual DFT.

PubMed

Frau, Juan; Glossman-Mitnik, Daniel

2018-05-31

In this computational study, ten density functionals, viz. CAM-B3LYP, LC-ω PBE, M11, M11L, MN12L, MN12SX, N12, N12SX, ω B97X, and ω B97XD, related to the Def2TZVP basis sets, are assessed together with the SMD solvation model for calculation of the molecular properties and structure of blue-M2 intermediate melanoidin pigment. All the chemical reactivity descriptors for the system are calculated via conceptual density functional theory (DFT). The active sites suitable for nucleophilic, electrophilic, and radical attacks are selected by linking them with the Fukui function indices, electrophilic Parr functions, and condensed dual descriptors Δf(r), respectively. The prediction of the maximum absorption wavelength is considerably accurate relative to its experimental value. The study reveals that the MN12SX and N12SX density functionals are the most appropriate density functionals for predicting the chemical reactivity of the molecule under study.

Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lutsker, V.; Niehaus, T. A., E-mail: thomas.niehaus@physik.uni-regensburg.de; Aradi, B.

2015-11-14

Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major restrictions of this method is the limitation to local or gradient corrected exchange-correlation functionals. This excludes the important class of hybrid or long-range corrected functionals, which are advantageous in thermochemistry, as well as in the computation of vibrational, photoelectron, and optical spectra. The present work provides a detailed account of the implementation of DFTB for a long-range corrected functional in generalized Kohn-Sham theory. We apply themore » method to a set of organic molecules and compare ionization potentials and electron affinities with the original DFTB method and higher level theory. The new scheme cures the significant overpolarization in electric fields found for local DFTB, which parallels the functional dependence in first principles density functional theory (DFT). At the same time, the computational savings with respect to full DFT calculations are not compromised as evidenced by numerical benchmark data.« less

A statistical method for assessing peptide identification confidence in accurate mass and time tag proteomics

PubMed Central

Stanley, Jeffrey R.; Adkins, Joshua N.; Slysz, Gordon W.; Monroe, Matthew E.; Purvine, Samuel O.; Karpievitch, Yuliya V.; Anderson, Gordon A.; Smith, Richard D.; Dabney, Alan R.

2011-01-01

Current algorithms for quantifying peptide identification confidence in the accurate mass and time (AMT) tag approach assume that the AMT tags themselves have been correctly identified. However, there is uncertainty in the identification of AMT tags, as this is based on matching LC-MS/MS fragmentation spectra to peptide sequences. In this paper, we incorporate confidence measures for the AMT tag identifications into the calculation of probabilities for correct matches to an AMT tag database, resulting in a more accurate overall measure of identification confidence for the AMT tag approach. The method is referred to as Statistical Tools for AMT tag Confidence (STAC). STAC additionally provides a Uniqueness Probability (UP) to help distinguish between multiple matches to an AMT tag and a method to calculate an overall false discovery rate (FDR). STAC is freely available for download as both a command line and a Windows graphical application. PMID:21692516

Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT.

PubMed

Frau, Juan; Glossman-Mitnik, Daniel

2018-03-02

This computational study presents the assessment of eleven density functionals that include CAM-B3LYP, LC-wPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, wB97, wB97X and wB97XD related to the Def2TZVP basis sets together with the Solvation Model Density (SMD) solvation model in calculating the molecular properties and structure of the Blue-G1 intermediate melanoidin pigment. The chemical reactivity descriptors for the system are calculated via the conceptual Density Functional Theory (DFT). The choice of the active sites related to the nucleophilic, electrophilic, as well as radical attacks is made by linking them with the Fukui function indices, the electrophilic Parr functions and the condensed dual descriptor Δ f ( r ) . The prediction of the maximum absorption wavelength tends to be considerably accurate relative to its experimental value. The study found the MN12SX and N12SX density functionals to be the most appropriate density functionals in predicting the chemical reactivity of the studied molecule.

Quantum oscillations in the kinetic energy density: Gradient corrections from the Airy gas

NASA Astrophysics Data System (ADS)

Lindmaa, Alexander; Mattsson, Ann E.; Armiento, Rickard

2014-03-01

We show how one can systematically derive exact quantum corrections to the kinetic energy density (KED) in the Thomas-Fermi (TF) limit of the Airy gas (AG). The resulting expression is of second order in the density variation and we demonstrate how it applies universally to a certain class of model systems in the slowly varying regime, for which the accuracy of the gradient corrections of the extended Thomas-Fermi (ETF) model is limited. In particular we study two kinds of related electronic edges, the Hermite gas (HG) and the Mathieu gas (MG), which are both relevant for discussing periodic systems. We also consider two systems with finite integer particle number, namely non-interacting electrons subject to harmonic confinement as well as the hydrogenic potential. Finally we discuss possible implications of our findings mainly related to the field of functional development of the local kinetic energy contribution.

Characterizing the potential energy surface of the water dimer with DFT: failures of some popular functionals for hydrogen bonding.

PubMed

Anderson, Julie A; Tschumper, Gregory S

2006-06-08

Ten stationary points on the water dimer potential energy surface have been examined with ten density functional methods (X3LYP, B3LYP, B971, B98, MPWLYP, PBE1PBE, PBE, MPW1K, B3P86, and BHandHLYP). Geometry optimizations and vibrational frequency calculations were carried out with the TZ2P(f,d)+dif basis set. All ten of the density functionals correctly describe the relative energies of the ten stationary points. However, correctly describing the curvature of the potential energy surface is far more difficult. Only one functional (BHandHLYP) reproduces the number of imaginary frequencies from CCSD(T) calculations. The other nine density functionals fail to correctly characterize the nature of at least one of the ten (H(2)O)(2) stationary points studied here.

Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tu, Guangde; Rinkevicius, Zilvinas; Vahtras, Olav

We outline an approach within time-dependent density functional theory that predicts x-ray spectra on an absolute scale. The approach rests on a recent formulation of the resonant-convergent first-order polarization propagator [P. Norman et al., J. Chem. Phys. 123, 194103 (2005)] and corrects for the self-interaction energy of the core orbital. This polarization propagator approach makes it possible to directly calculate the x-ray absorption cross section at a particular frequency without explicitly addressing the excited-state spectrum. The self-interaction correction for the employed density functional accounts for an energy shift of the spectrum, and fully correlated absolute-scale x-ray spectra are thereby obtainedmore » based solely on optimization of the electronic ground state. The procedure is benchmarked against experimental spectra of a set of small organic molecules at the carbon, nitrogen, and oxygen K edges.« less

Protective effect of dietary long-chain n-3 polyunsaturated fatty acids on bone loss in gonad-intact middle-aged male rats.

PubMed

Shen, Chwan-Li; Yeh, James K; Rasty, Jahan; Li, Yong; Watkins, Bruce A

2006-03-01

This study evaluated the effect of a fat blend containing long-chain (LC) n-3 PUFA on bone mineral density (BMD) and bone metabolism in gonad-intact middle-aged male rats (12 months old, n 28). Seven rats were killed on day 0 of dietary intervention to determine the baseline BMD. The remaining rats (seven per group) were fed a diet with one of the following dietary lipid treatments (g/kg diet): 167 g safflower oil + 33 g menhaden oil (N6 + N3 diet, control), 200 g safflower oil (N6 diet, almost devoid of LC n-3 PUFA), or 190 g menhaden oil + 10 g corn oil (N3 diet, rich in LC n-3 PUFA) for 20 weeks. After 20 weeks, all dietary treatment groups had a lower BMD compared with the baseline reference. However, rats fed the N3 diet had the highest bone mineral content and cortical + subcortical BMD compared with those fed the N6 and control N6 + N3 diet. Compared with the control (N6 + N3) group, rats fed the N3 diet had higher values for serum insulin-like growth factor-I, parathyroid hormone, 1,25-(OH)2 vitamin D3 and bone-specific alkaline phosphatase activity, but lower bone NO production and urinary Ca, whereas rats fed the N6 diet had higher bone prostaglandin E2 production and serum pyridinoline. These findings indicate a protective action of LC n-3 PUFA on ageing-induced bone loss in gonad-intact middle-aged male rats through a modulation of local factors and systemic calcitrophic hormones.

Simulation study of GaAsP/Si tandem cells including the impact of threading dislocations on the luminescent coupling between the cells

NASA Astrophysics Data System (ADS)

Onno, Arthur; Harder, Nils-Peter; Oberbeck, Lars; Liu, Huiyun

2016-03-01

A model, derived from the detailed balance model from Shockley and Queisser, has been adapted to monolithically grown GaAsP/Si tandem dual junction solar cells. In this architecture, due to the difference of lattice parameters between the silicon bottom cell - acting as the substrate - and the GaAsP top cell, threading dislocations (TDs) arise at the IIIV/ Si interface and propagate in the top cell. These TDs act as non-radiative recombination centers, degrading the performances of the tandem cell. Our model takes into account the impact of TDs by integrating the NTT model developed by Yamaguchi et. al.. Two surface geometries have been investigated: flat and ideally textured. Finally the model considers the luminescent coupling (LC) between the cells due to reemitted photons from the top cell cascading to the bottom cell. Without dislocations, LC allows a greater flexibility in the cell design by rebalancing the currents between the two cells when the top cell presents a higher short-circuit current. However we show that, as the TD density (TDD) increases, nonradiative recombinations take over radiative recombinations in the top cell and the LC is quenched. As a result, nonoptimized tandem cells with higher short-circuit current in the top cell experience a very fast degradation of efficiency for TDDs over 104cm-2. On the other hand optimized cells with matching currents only experience a small efficiency drop for TDDs up to 105cm-2. High TDD cells therefore need to be current-matched for optimal performances as the flexibility due to LC is lost.

Role of aerosil dispersion on the activated kinetics of the LC1-xSilx system.

PubMed

Sharma, Dipti; MacDonald, John C; Iannacchione, Germano S

2006-12-28

This study explores the role of aerosil dispersion on activated phase transitions of bulk octylcyanobiphenyl (8CB) liquid crystals by performing heating rate-dependent experiments. Differential scanning calorimetry (DSC) was used at various heating ramp rates in order to probe the activated phase dynamics of the system. The system, LC1-xSilx, was prepared by mixing aerosil nanoparticles (7 nm in diameter) in the bulk 8CB by the solvent dispersion method (SDM). LC represents bulk 8CB, and Sil represents aerosil nanoparticles with concentration x in percent. The concentration of the aerosil nanoparticles (x) varied from 0 to 0.2 g/cm3 in the bulk 8CB. Well-defined, endothermic peaks were found on a heating scan at melting and at the smectic-A to nematic (SmA-N) and nematic to isotropic (N-I) transitions. These peaks show a temperature shift and a change in their shapes and sizes in the presence of aerosil nanoparticles. In addition, an exothermic peak also appeared before the melting peak during the heating scan in the presence of aerosil nanoparticles. All transitions shifted significantly with different heating ramp rates, following an Arrhenius behavior, showing activated kinetics. The presence of aerosil nanoparticles caused a significant increase in the enthalpy and a decrease in the activation energy compared to the results found in bulk 8CB. This behavior can be explained by aerosil dispersion in the LC1-xSilx, inducing a disorder in the bulk 8CB. Infrared (IR) spectroscopy shows a shift to higher frequency for the broad peak at 1082 cm-1, corresponding to an Si-O bond as the density of the aerosil increases, and can be explained in terms of surface and molecular interactions between aerosil nanoparticles and 8CB liquid crystal molecules.

Sost deficiency leads to reduced mechanical strains at the tibia midshaft in strain-matched in vivo loading experiments in mice.

PubMed

Albiol, Laia; Cilla, Myriam; Pflanz, David; Kramer, Ina; Kneissel, Michaela; Duda, Georg N; Willie, Bettina M; Checa, Sara

2018-04-01

Sclerostin, a product of the Sost gene, is a Wnt-inhibitor and thus negatively regulates bone accrual. Canonical Wnt/β-catenin signalling is also known to be activated in mechanotransduction. Sclerostin neutralizing antibodies are being tested in ongoing clinical trials to target osteoporosis and osteogenesis imperfecta but their interaction with mechanical stimuli on bone formation remains unclear. Sost knockout (KO) mice were examined to gain insight into how long-term Sost deficiency alters the local mechanical environment within the bone. This knowledge is crucial as the strain environment regulates bone adaptation. We characterized the bone geometry at the tibial midshaft of young and adult Sost KO and age-matched littermate control (LC) mice using microcomputed tomography imaging. The cortical area and the minimal and maximal moment of inertia were higher in Sost KO than in LC mice, whereas no difference was detected in either the anterior-posterior or medio-lateral bone curvature. Differences observed between age-matched genotypes were greater in adult mice. We analysed the local mechanical environment in the bone using finite-element models (FEMs), which showed that strains in the tibiae of Sost KO mice are lower than in age-matched LC mice at the diaphyseal midshaft, a region commonly used to assess cortical bone formation and resorption. Our FEMs also suggested that tissue mineral density is only a minor contributor to the strain distribution in tibial cortical bone from Sost KO mice compared to bone geometry. Furthermore, they indicated that although strain gauging experiments matched strains at the gauge site, strains along the tibial length were not comparable between age-matched Sost KO and LC mice or between young and adult animals within the same genotype. © 2018 The Author(s).

Determination of Sphingosine-1-Phosphate in Human Plasma Using Liquid Chromatography Coupled with Q-Tof Mass Spectrometry

PubMed Central

Egom, Emmanuel E.; Fitzgerald, Ross; Canning, Rebecca; Pharithi, Rebabonye B.; Murphy, Colin; Maher, Vincent

2017-01-01

Evidence suggests that high-density lipoprotein (HDL) components distinct from cholesterol, such as sphingosine-1-phosphate (S1P), may account for the anti-atherothrombotic effects attributed to this lipoprotein. The current method for the determination of plasma levels of S1P as well as levels associated with HDL particles is still cumbersome an assay method to be worldwide practical. Recently, a simplified protocol based on liquid chromatography-tandem mass spectrometry (LC-MS/MS) for the sensitive and specific quantification of plasma levels of S1P with good accuracy has been reported. This work utilized a triple quadrupole (QqQ)-based LC-MS/MS system. Here we adapt that method for the determination of plasma levels of S1P using a quadrupole time of flight (Q-Tof) based LC-MS system. Calibration curves were linear in the range of 0.05 to 2 µM. The lower limit of quantification (LOQ) was 0.05 µM. The concentration of S1P in human plasma was determined to be 1 ± 0.09 µM (n = 6). The average accuracy over the stated range of the method was found to be 100 ± 5.9% with precision at the LOQ better than 10% when predicting the calibration standards. The concentration of plasma S1P in the prepared samples was stable for 24 h at room temperature. We have demonstrated the quantification of plasma S1P using Q-Tof based LC-MS with very good sensitivity, accuracy, and precision that can used for future studies in this field. PMID:28820460

A Novel Quantitative 500-MHz Acoustic-microscopy System for Ophthalmologic Tissues

PubMed Central

Rohrbach, Daniel; Jakob, Anette; Lloyd, Harriet O.; Tretbar, Steffen H.; Silverman, Ronald H.; Mamou, Jonathan

2017-01-01

Objective This paper describes development of a novel 500-MHz scanning acoustic microscope (SAM) for assessing the mechanical properties of ocular tissues at fine resolution. The mechanical properties of some ocular tissues, such as lamina cribrosa (LC) in the optic nerve head, are believed to play a pivotal role in eye pathogenesis. Methods A novel etching technology was used to fabricate silicon-based lens for a 500-MHz transducer. The transducer was tested in a custom designed scanning system on human eyes. Two-dimensional (2D) maps of bulk modulus (K), mass density (ρ) were derived using improved versions of current state-of-the-art signal processing approaches. Results The transducer employed a lens radius of 125 μm and had a center frequency of 479 MHz with a −6-dB bandwidth of 264 MHz and a lateral resolution of 4 μm. The LC, Bruch’s membrane (BM) at the interface of the retina and choroid, and Bowman’s layer (BL) at the interface of the corneal epithelium and stroma, were successfully imaged and resolved. Analysis of the 2D parameter maps revealed average values of LC, BM and BL with KLC = 2.81 ± 0.17; GPa, KBM = 2.89 ± 0.18; GPa, K BL = 2.6 ± 0.09; GPa, ρ LC = 0.96 ± 0.03 g/cm3; ρ BM = 0.97 ± 0.04 g/cm3; ρ BL = 0.98 ± 0.04g/cm3; Significance This novel SAM was shown to be capable of measuring mechanical properties of soft biological tissues at microscopic resolution; it currently is the only system that allows Simultaneous measurement of K, ρ, and attenuation in large lateral scales (field area > 9 mm2) and at fine resolutions. PMID:27249824

The P3 Power Generation System for Advanced Missile Defense Applications

DTIC Science & Technology

2008-11-01

circuit. This increased the output power to the load resistor . The inductor couples with the piezo element to form an electrical LC tuned circuit and...of RMS power was generated with an efficiency of 40 % when an inductor of 250 mH was connected in series to a 100 ohm resistor . From power density...per cycle for generating electrical energy in a piezo -crystal membrane. Steady-state heat transfer measurements have been made previously with a

The Solar Cycle Variation of Coronal Temperature and Density During Cycle 21-22

DTIC Science & Technology

1994-06-15

We notice that a dramatic change in the intensity ratio implies a small change in temperature and therefore the precise calibration of each...The higher temperature material of these zones tends to lie over regions where magnetograph observations indicate a change in polarity of weak large...SPIE, 331,442, 1982. 7. Altrock, LC., Clmate Impact of Solar Variability Greenbelt, MD, NASA Conf. Publ. 3086, p. 287, 1990. 8. Fisher, LRL., McCabe, M

Impact of High-Carbohydrate Diet on Metabolic Parameters in Patients with Type 2 Diabetes

PubMed Central

Jung, Chan-Hee; Choi, Kyung Mook

2017-01-01

In patients with type 2 diabetes mellitus (T2DM), whether dietary carbohydrates have beneficial or detrimental effects on cardiometabolic risk factors has drawn attention. Although a high-carbohydrate (HC) diet and a low-carbohydrate (LC) diet have gained popularity for several decades, there is scarce review focusing on the effects of HC diet on glucose, lipids and body weight in patients with T2DM. In this review, we examined recently-published literature on the effects of HC diets on metabolic parameters in T2DM. HC diets are at least as effective as LC diets, leading to significant weight loss and a reduction in plasma glucose, HbA1c and low density lipoprotein-cholesterol (LDL-C) levels. The major concern is that HC diets may raise serum triglyceride levels and reduce high density lipoprotein-cholesterol (HDL-C) levels, increasing the risk of cardiovascular disease. However, these untoward effects were not a persistent consequence and may be ameliorated with the consumption of a low glycemic index (GI)/low glycemic load (GL) and high fiber. Carbohydrate intake should be individualized, and low caloric intake remains a crucial factor to improve insulin sensitivity and reduce body weight; however, an HC diet, rich in fiber and with a low GI/GL, may be recommendable in patients with T2DM. PMID:28338608

Impact of High-Carbohydrate Diet on Metabolic Parameters in Patients with Type 2 Diabetes.

PubMed

Jung, Chan-Hee; Choi, Kyung Mook

2017-03-24

In patients with type 2 diabetes mellitus (T2DM), whether dietary carbohydrates have beneficial or detrimental effects on cardiometabolic risk factors has drawn attention. Although a high-carbohydrate (HC) diet and a low-carbohydrate (LC) diet have gained popularity for several decades, there is scarce review focusing on the effects of HC diet on glucose, lipids and body weight in patients with T2DM. In this review, we examined recently-published literature on the effects of HC diets on metabolic parameters in T2DM. HC diets are at least as effective as LC diets, leading to significant weight loss and a reduction in plasma glucose, HbA1c and low density lipoprotein-cholesterol (LDL-C) levels. The major concern is that HC diets may raise serum triglyceride levels and reduce high density lipoprotein-cholesterol (HDL-C) levels, increasing the risk of cardiovascular disease. However, these untoward effects were not a persistent consequence and may be ameliorated with the consumption of a low glycemic index (GI)/low glycemic load (GL) and high fiber. Carbohydrate intake should be individualized, and low caloric intake remains a crucial factor to improve insulin sensitivity and reduce body weight; however, an HC diet, rich in fiber and with a low GI/GL, may be recommendable in patients with T2DM.

Relationship of forces acting on implant rods and degree of scoliosis correction.

PubMed

Salmingo, Remel Alingalan; Tadano, Shigeru; Fujisaki, Kazuhiro; Abe, Yuichiro; Ito, Manabu

2013-02-01

Adolescent idiopathic scoliosis is a complex spinal pathology characterized as a three-dimensional spine deformity combined with vertebral rotation. Various surgical techniques for correction of severe scoliotic deformity have evolved and became more advanced in applying the corrective forces. The objective of this study was to investigate the relationship between corrective forces acting on deformed rods and degree of scoliosis correction. Implant rod geometries of six adolescent idiopathic scoliosis patients were measured before and after surgery. An elasto-plastic finite element model of the implant rod before surgery was reconstructed for each patient. An inverse method based on Finite Element Analysis was used to apply forces to the implant rod model such that it was deformed the same after surgery. Relationship between the magnitude of corrective forces and degree of correction expressed as change of Cobb angle was evaluated. The effects of screw configuration on the corrective forces were also investigated. Corrective forces acting on rods and degree of correction were not correlated. Increase in number of implant screws tended to decrease the magnitude of corrective forces but did not provide higher degree of correction. Although greater correction was achieved with higher screw density, the forces increased at some level. The biomechanics of scoliosis correction is not only dependent to the corrective forces acting on implant rods but also associated with various parameters such as screw placement configuration and spine stiffness. Considering the magnitude of forces, increasing screw density is not guaranteed as the safest surgical strategy. Copyright © 2012 Elsevier Ltd. All rights reserved.

Effects of collagen microstructure and material properties on the deformation of the neural tissues of the lamina cribrosa.

PubMed

Voorhees, A P; Jan, N-J; Sigal, I A

2017-08-01

It is widely considered that intraocular pressure (IOP)-induced deformation within the neural tissue pores of the lamina cribrosa (LC) contributes to neurodegeneration and glaucoma. Our goal was to study how the LC microstructure and mechanical properties determine the mechanical insult to the neural tissues within the pores of the LC. Polarized light microscopy was used to measure the collagen density and orientation in histology sections of three sheep optic nerve heads (ONH) at both mesoscale (4.4μm) and microscale (0.73μm) resolutions. Mesoscale fiber-aware FE models were first used to calculate ONH deformations at an IOP of 30mmHg. The results were then used as boundary conditions for microscale models of LC regions. Models predicted large insult to the LC neural tissues, with 95th percentile 1st principal strains ranging from 7 to 12%. Pores near the scleral boundary suffered significantly higher stretch compared to pores in more central regions (10.0±1.4% vs. 7.2±0.4%; p=0.014; mean±SD). Variations in material properties altered the minimum, median, and maximum levels of neural tissue insult but largely did not alter the patterns of pore-to-pore variation, suggesting these patterns are determined by the underlying structure and geometry of the LC beams and pores. To the best of our knowledge, this is the first computational model that reproduces the highly heterogeneous neural tissue strain fields observed experimentally. The loss of visual function associated with glaucoma has been attributed to sustained mechanical insult to the neural tissues of the lamina cribrosa due to elevated intraocular pressure. Our study is the first computational model built from specimen-specific tissue microstructure to consider the mechanics of the neural tissues of the lamina separately from the connective tissue. We found that the deformation of the neural tissue was much larger than that predicted by any recent microstructure-aware models of the lamina. These results are consistent with recent experimental data and the highest deformations were found in the region of the lamina where glaucomatous damage first occurs. This study provides new insight into the complex biomechanical environment within the lamina. Copyright © 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Evaluation of the Ca ion release, pH and surface apatite formation of a prototype tricalcium silicate cement.

PubMed

Yamamoto, S; Han, L; Noiri, Y; Okiji, T

2017-12-01

To evaluate the Ca 2+ -releasing, alkalizing and apatite-like surface precipitate-forming abilities of a prototype tricalcium silicate cement, which was mainly composed of synthetically prepared tricalcium silicate and zirconium oxide radiopacifier. The prototype tricalcium silicate cement, white ProRoot MTA (WMTA) and TheraCal LC (a light-cured resin-modified calcium silicate-filled material) were examined. The chemical compositions were analysed with a wavelength-dispersive X-ray spectroscopy electron probe microanalyser with an image observation function (SEM-EPMA). The pH and Ca 2+ concentrations of water in which the set materials had been immersed were measured, and the latter was assessed with the EDTA titration method. The surface precipitates formed on the materials immersed in phosphate-buffered saline (PBS) were analysed with SEM-EPMA and X-ray diffraction (XRD). Kruskal-Wallis tests followed by Mann-Whitney U-test with Bonferroni correction were used for statistical analysis (α = 0.05). The prototype cement contained Ca, Si and Zr as major elemental constituents, whereas it did not contain some metal elements that were detected in the other materials. The Ca 2+ concentrations and pH of the immersion water samples exhibited the following order: WMTA = prototype cement > TheraCal LC (P < 0.05). All three materials produced Ca- and P-containing surface precipitates after PBS immersion, and the precipitates produced by TheraCal LC displayed lower Ca/P ratios than those formed by the other materials. XRD peaks corresponding to hydroxyapatite were detected in the precipitates produced by the prototype cement and WMTA. The prototype tricalcium silicate cement exhibited similar Ca 2+ -releasing, alkalizing and apatite-like precipitate-forming abilities to WMTA. The Ca 2+ -releasing, alkalizing and apatite-like precipitate-forming abilities of TheraCal LC were lower than those of the other materials. © 2016 International Endodontic Journal. Published by John Wiley & Sons Ltd.

Development and practical application of a library of CID accurate mass spectra of more than 2,500 toxic compounds for systematic toxicological analysis by LC-QTOF-MS with data-dependent acquisition.

PubMed

Broecker, Sebastian; Herre, Sieglinde; Wüst, Bernhard; Zweigenbaum, Jerry; Pragst, Fritz

2011-04-01

A library of collision-induced dissociation (CID) accurate mass spectra has been developed for efficient use of liquid chromatography in combination with hybrid quadrupole time-of-flight mass spectrometry (LC-QTOF-MS) as a tool in systematic toxicological analysis. The mass spectra (Δm < 3 ppm) of more than 2,500 illegal and therapeutic drugs, pesticides, alkaloids, other toxic chemicals and metabolites were measured, by use of an Agilent 6530 instrument, by flow-injection of 1 ng of the pure substances in aqueous ammonium formate-formic acid-methanol, with positive and negative electrospray-ionization (ESI), selection of the protonated or deprotonated molecules [M+H](+) or [M-H](-) by the quadrupole, and collision induced dissociation (CID) with nitrogen as collision gas at CID energies of 10, 20, and 40 eV. The fragment mass spectra were controlled for structural plausibility, corrected by recalculation to the theoretical fragment masses and added to a database of accurate mass data and molecular formulas of more than 7,500 toxicologically relevant substances to form the "database and library of toxic compounds". For practical evaluation, blood and urine samples were spiked with a mixture of 33 drugs at seven concentrations between 0.5 and 500 ng mL(-1), prepared by dichloromethane extraction or protein precipitation, and analyzed by LC-QTOF-MS in data-dependent acquisition mode. Unambiguous identification by library search was possible for typical basic drugs down to 0.5-2 ng mL(-1) and for benzodiazepines down to 2-20 ng mL(-1). The efficiency of the method was also demonstrated by re-analysis of venous blood samples from 50 death cases and comparison with previous results. In conclusion, LC-QTOF-MS in data-dependent acquisition mode combined with an accurate mass database and CID spectra library seemed to be one of the most efficient tools for systematic toxicological analysis.

ALLocator: an interactive web platform for the analysis of metabolomic LC-ESI-MS datasets, enabling semi-automated, user-revised compound annotation and mass isotopomer ratio analysis.

PubMed

Kessler, Nikolas; Walter, Frederik; Persicke, Marcus; Albaum, Stefan P; Kalinowski, Jörn; Goesmann, Alexander; Niehaus, Karsten; Nattkemper, Tim W

2014-01-01

Adduct formation, fragmentation events and matrix effects impose special challenges to the identification and quantitation of metabolites in LC-ESI-MS datasets. An important step in compound identification is the deconvolution of mass signals. During this processing step, peaks representing adducts, fragments, and isotopologues of the same analyte are allocated to a distinct group, in order to separate peaks from coeluting compounds. From these peak groups, neutral masses and pseudo spectra are derived and used for metabolite identification via mass decomposition and database matching. Quantitation of metabolites is hampered by matrix effects and nonlinear responses in LC-ESI-MS measurements. A common approach to correct for these effects is the addition of a U-13C-labeled internal standard and the calculation of mass isotopomer ratios for each metabolite. Here we present a new web-platform for the analysis of LC-ESI-MS experiments. ALLocator covers the workflow from raw data processing to metabolite identification and mass isotopomer ratio analysis. The integrated processing pipeline for spectra deconvolution "ALLocatorSD" generates pseudo spectra and automatically identifies peaks emerging from the U-13C-labeled internal standard. Information from the latter improves mass decomposition and annotation of neutral losses. ALLocator provides an interactive and dynamic interface to explore and enhance the results in depth. Pseudo spectra of identified metabolites can be stored in user- and method-specific reference lists that can be applied on succeeding datasets. The potential of the software is exemplified in an experiment, in which abundance fold-changes of metabolites of the l-arginine biosynthesis in C. glutamicum type strain ATCC 13032 and l-arginine producing strain ATCC 21831 are compared. Furthermore, the capability for detection and annotation of uncommon large neutral losses is shown by the identification of (γ-)glutamyl dipeptides in the same strains. ALLocator is available online at: https://allocator.cebitec.uni-bielefeld.de. A login is required, but freely available.

Hypofractionated Whole-Brain Radiotherapy for Multiple Brain Metastases From Transitional Cell Carcinoma of the Bladder

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rades, Dirk, E-mail: Rades.Dirk@gmx.ne; Department of Radiation Oncology, University of Hamburg; Meyners, Thekla

2010-10-01

Purpose: Brain metastases in bladder cancer patients are extremely rare. Most patients with multiple lesions receive longer-course whole-brain radiotherapy (WBRT) with 10 x 3 Gy/2 weeks or 20 x 2 Gy/4 weeks. Because its radiosensitivity is relatively low, metastases from bladder cancer may be treated better with hypofractionated radiotherapy. This study compared short-course hypofractionated WBRT (5 x 4 Gy/1 week) to longer-course WBRT. Methods and Materials: Data for 33 patients receiving WBRT alone for multiple brain metastases from transitional cell bladder carcinoma were retrospectively analyzed. Short-course WBRT with 5 x 4 Gy (n = 12 patients) was compared to longer-coursemore » WBRT with 10 x 3 Gy/20 x 2 Gy (n = 21 patients) for overall survival (OS) and local (intracerebral) control (LC). Five additional potential prognostic factors were investigated: age, gender, Karnofsky performance score (KPS), number of brain metastases, and extracranial metastases. The Bonferroni correction for multiple tests was used to adjust the p values derived from the multivariate analysis. p values of <0.025 were considered significant. Results: At 6 months, OS was 42% after 5 x 4 Gy and 24% after 10 x 3/20 x 2 Gy (p = 0.31). On univariate analysis, improved OS was associated with less than four brain metastases (p = 0.021) and almost associated with a lack of extracranial metastases (p = 0.057). On multivariate analysis, both factors were not significant. At 6 months, LC was 83% after 5 x 4 Gy and 27% after 10 x 3/20 x 2 Gy (p = 0.035). Improved LC was almost associated with a KPS of {>=}70 (p = 0.051). On multivariate analysis, WBRT regimen was almost significant (p = 0.036). KPS showed a trend (p = 0.07). Conclusions: Short-course WBRT with 5 x 4 Gy should be seriously considered for most patients with multiple brain metastases from bladder cancer, as it resulted in improved LC.« less

Large-Scale Interlaboratory Study to Develop, Analytically Validate and Apply Highly Multiplexed, Quantitative Peptide Assays to Measure Cancer-Relevant Proteins in Plasma*

PubMed Central

Abbatiello, Susan E.; Schilling, Birgit; Mani, D. R.; Zimmerman, Lisa J.; Hall, Steven C.; MacLean, Brendan; Albertolle, Matthew; Allen, Simon; Burgess, Michael; Cusack, Michael P.; Gosh, Mousumi; Hedrick, Victoria; Held, Jason M.; Inerowicz, H. Dorota; Jackson, Angela; Keshishian, Hasmik; Kinsinger, Christopher R.; Lyssand, John; Makowski, Lee; Mesri, Mehdi; Rodriguez, Henry; Rudnick, Paul; Sadowski, Pawel; Sedransk, Nell; Shaddox, Kent; Skates, Stephen J.; Kuhn, Eric; Smith, Derek; Whiteaker, Jeffery R.; Whitwell, Corbin; Zhang, Shucha; Borchers, Christoph H.; Fisher, Susan J.; Gibson, Bradford W.; Liebler, Daniel C.; MacCoss, Michael J.; Neubert, Thomas A.; Paulovich, Amanda G.; Regnier, Fred E.; Tempst, Paul; Carr, Steven A.

2015-01-01

There is an increasing need in biology and clinical medicine to robustly and reliably measure tens to hundreds of peptides and proteins in clinical and biological samples with high sensitivity, specificity, reproducibility, and repeatability. Previously, we demonstrated that LC-MRM-MS with isotope dilution has suitable performance for quantitative measurements of small numbers of relatively abundant proteins in human plasma and that the resulting assays can be transferred across laboratories while maintaining high reproducibility and quantitative precision. Here, we significantly extend that earlier work, demonstrating that 11 laboratories using 14 LC-MS systems can develop, determine analytical figures of merit, and apply highly multiplexed MRM-MS assays targeting 125 peptides derived from 27 cancer-relevant proteins and seven control proteins to precisely and reproducibly measure the analytes in human plasma. To ensure consistent generation of high quality data, we incorporated a system suitability protocol (SSP) into our experimental design. The SSP enabled real-time monitoring of LC-MRM-MS performance during assay development and implementation, facilitating early detection and correction of chromatographic and instrumental problems. Low to subnanogram/ml sensitivity for proteins in plasma was achieved by one-step immunoaffinity depletion of 14 abundant plasma proteins prior to analysis. Median intra- and interlaboratory reproducibility was <20%, sufficient for most biological studies and candidate protein biomarker verification. Digestion recovery of peptides was assessed and quantitative accuracy improved using heavy-isotope-labeled versions of the proteins as internal standards. Using the highly multiplexed assay, participating laboratories were able to precisely and reproducibly determine the levels of a series of analytes in blinded samples used to simulate an interlaboratory clinical study of patient samples. Our study further establishes that LC-MRM-MS using stable isotope dilution, with appropriate attention to analytical validation and appropriate quality control measures, enables sensitive, specific, reproducible, and quantitative measurements of proteins and peptides in complex biological matrices such as plasma. PMID:25693799

IsoMS: automated processing of LC-MS data generated by a chemical isotope labeling metabolomics platform.

PubMed

Zhou, Ruokun; Tseng, Chiao-Li; Huan, Tao; Li, Liang

2014-05-20

A chemical isotope labeling or isotope coded derivatization (ICD) metabolomics platform uses a chemical derivatization method to introduce a mass tag to all of the metabolites having a common functional group (e.g., amine), followed by LC-MS analysis of the labeled metabolites. To apply this platform to metabolomics studies involving quantitative analysis of different groups of samples, automated data processing is required. Herein, we report a data processing method based on the use of a mass spectral feature unique to the chemical labeling approach, i.e., any differential-isotope-labeled metabolites are detected as peak pairs with a fixed mass difference in a mass spectrum. A software tool, IsoMS, has been developed to process the raw data generated from one or multiple LC-MS runs by peak picking, peak pairing, peak-pair filtering, and peak-pair intensity ratio calculation. The same peak pairs detected from multiple samples are then aligned to produce a CSV file that contains the metabolite information and peak ratios relative to a control (e.g., a pooled sample). This file can be readily exported for further data and statistical analysis, which is illustrated in an example of comparing the metabolomes of human urine samples collected before and after drinking coffee. To demonstrate that this method is reliable for data processing, five (13)C2-/(12)C2-dansyl labeled metabolite standards were analyzed by LC-MS. IsoMS was able to detect these metabolites correctly. In addition, in the analysis of a (13)C2-/(12)C2-dansyl labeled human urine, IsoMS detected 2044 peak pairs, and manual inspection of these peak pairs found 90 false peak pairs, representing a false positive rate of 4.4%. IsoMS for Windows running R is freely available for noncommercial use from www.mycompoundid.org/IsoMS.

Response of Sunflower (Helianthus annuus L.) Leaf Surface Defenses to Exogenous Methyl Jasmonate

PubMed Central

Rowe, Heather C.; Ro, Dae-kyun; Rieseberg, Loren H.

2012-01-01

Helianthus annuus, the common sunflower, produces a complex array of secondary compounds that are secreted into glandular trichomes, specialized structures found on leaf surfaces and anther appendages of flowers. The primary components of these trichome secretions are sesquiterpene lactones (STL), a diverse class of compounds produced abundantly by the plant family Compositae and believed to contribute to plant defense against herbivory. We treated wild and cultivated H. annuus accessions with exogenous methyl jasmonate, a plant hormone that mediates plant defense against insect herbivores and certain classes of fungal pathogens. The wild sunflower produced a higher density of glandular trichomes on its leaves than the cultivar. Comparison of the profiles of glandular trichome extracts obtained by liquid chromatography–mass spectroscopy (LC-MS) showed that wild and cultivated H. annuus were qualitatively similar in surface chemistry, although differing in the relative size and proportion of various compounds detected. Despite observing consistent transcriptional responses to methyl jasmonate treatment, we detected no significant effect on glandular trichome density or LC-MS profile in cultivated or wild sunflower, with wild sunflower exhibiting a declining trend in overall STL production and foliar glandular trichome density of jasmonate-treated plants. These results suggest that glandular trichomes and associated compounds may act as constitutive defenses or require greater levels of stimulus for induction than the observed transcriptional responses to exogenous jasmonate. Reduced defense investment in domesticated lines is consistent with predicted tradeoffs caused by selection for increased yield; future research will focus on the development of genetic resources to explicitly test the ecological roles of glandular trichomes and associated effects on plant growth and fitness. PMID:22623991

Response of sunflower (Helianthus annuus L.) leaf surface defenses to exogenous methyl jasmonate.

PubMed

Rowe, Heather C; Ro, Dae-kyun; Rieseberg, Loren H

2012-01-01

Helianthus annuus, the common sunflower, produces a complex array of secondary compounds that are secreted into glandular trichomes, specialized structures found on leaf surfaces and anther appendages of flowers. The primary components of these trichome secretions are sesquiterpene lactones (STL), a diverse class of compounds produced abundantly by the plant family Compositae and believed to contribute to plant defense against herbivory. We treated wild and cultivated H. annuus accessions with exogenous methyl jasmonate, a plant hormone that mediates plant defense against insect herbivores and certain classes of fungal pathogens. The wild sunflower produced a higher density of glandular trichomes on its leaves than the cultivar. Comparison of the profiles of glandular trichome extracts obtained by liquid chromatography-mass spectroscopy (LC-MS) showed that wild and cultivated H. annuus were qualitatively similar in surface chemistry, although differing in the relative size and proportion of various compounds detected. Despite observing consistent transcriptional responses to methyl jasmonate treatment, we detected no significant effect on glandular trichome density or LC-MS profile in cultivated or wild sunflower, with wild sunflower exhibiting a declining trend in overall STL production and foliar glandular trichome density of jasmonate-treated plants. These results suggest that glandular trichomes and associated compounds may act as constitutive defenses or require greater levels of stimulus for induction than the observed transcriptional responses to exogenous jasmonate. Reduced defense investment in domesticated lines is consistent with predicted tradeoffs caused by selection for increased yield; future research will focus on the development of genetic resources to explicitly test the ecological roles of glandular trichomes and associated effects on plant growth and fitness.

Light and Color Curve Properties of Type Ia Supernovae: Theory Versus Observations

NASA Astrophysics Data System (ADS)

Hoeflich, P.; Hsiao, E. Y.; Ashall, C.; Burns, C. R.; Diamond, T. R.; Phillips, M. M.; Sand, D.; Stritzinger, M. D.; Suntzeff, N.; Contreras, C.; Krisciunas, K.; Morrell, N.; Wang, L.

2017-09-01

We study the optical light curve (LC) relations of Type Ia supernovae (SNe Ia) for their use in cosmology using high-quality photometry published by the Carnegie Supernova Project (CSP-I). We revisit the classical luminosity decline rate (Δm 15) relation and the Lira relation, as well as investigate the time evolution of the (B - V) color and B(B - V), which serves as the basis of the color-stretch relation and Color-MAgnitude Intercept Calibrations (CMAGIC). Our analysis is based on explosion and radiation transport simulations for spherically symmetric delayed-detonation models (DDT) producing normal-bright and subluminous SNe Ia. Empirical LC relations can be understood as having the same physical underpinnings, I.e., opacities, ionization balances in the photosphere, and radioactive energy deposition changing with time from below to above the photosphere. Some three to four weeks past maximum, the photosphere recedes to 56Ni-rich layers of similar density structure, leading to a similar color evolution. An important secondary parameter is the central density ρ c of the WD because at higher densities, more electron-capture elements are produced at the expense of 56Ni production. This results in a Δm 15 spread of 0.1 mag in normal-bright and 0.7 mag in subluminous SNe Ia and ≈0.2 mag in the Lira relation. We show why color-magnitude diagrams emphasize the transition between physical regimes and enable the construction of templates that depend mostly on Δm 15 with little dispersion in both the CSP-I sample and our DDT models. This allows intrinsic SN Ia variations to be separated from the interstellar reddening characterized by E(B - V) and R B . Invoking different scenarios causes a wide spread in empirical relations, which may suggest one dominant scenario.

Analysis of the Effect of Osteon Diameter on the Potential Relationship of Osteocyte Lacuna Density and Osteon Wall Thickness

PubMed Central

Skedros, John G.; Clark, Gunnar C.; Sorenson, Scott M.; Taylor, Kevin W.; Qiu, Shijing

2011-01-01

An important hypothesis is that the degree of infilling of secondary osteons (Haversian systems) is controlled by the inhibitory effect of osteocytes on osteoblasts, which might be mediated by sclerostin (a glycoprotein produced by osteocytes). Consequently, this inhibition could be proportional to cell number: relatively greater repression is exerted by progressively greater osteocyte density (increased osteocytes correlate with thinner osteon walls). This hypothesis has been examined, but only weakly supported, in sheep ulnae. We looked for this inverse relationship between osteon wall thickness (On.W.Th) and osteocyte lacuna density (Ot.Lc.N/B.Ar) in small and large osteons in human ribs, calcanei of sheep, deer, elk, and horses, and radii and third metacarpals of horses. Analyses involved: (1) all osteons, (2) smaller osteons, either ≤150μm diameter or ≤ the mean diameter, and (3) larger osteons (>mean diameter). Significant, but weak, correlations between Ot.Lc.N/B.Ar and On.W.Th/On.Dm (On.Dm = osteon diameter) were found when considering all osteons in limb bones (r values −0.16 to −0.40, p<0.01; resembling previous results in sheep ulnae: r= −0.39, p<0.0001). In larger osteons, these relationships were either not significant (five/seven bone types) or very weak (two/seven bone types). In ribs, a negative relationship was only found in smaller osteons (r= −0.228, p<0.01); this inverse relationship in smaller osteons did not occur in elk calcanei. These results do not provide clear or consistent support for the hypothesized inverse relationship. However, correlation analyses may fail to detect osteocyte-based repression of infilling if the signal is spatially non-uniform (e.g., increased near the central canal). PMID:21809466

Effects of vitamin E and fish oil inclusion in broiler diets on meat fatty acid composition and on the flavour of a composite sample of breast meat.

PubMed

Rymer, Caroline; Givens, D Ian

2010-08-15

Enriching poultry meat with long-chain n-3 polyunsaturated fatty acids (LC n-3 PUFA) can increase low population intakes of LC n-3 PUFA, but fishy taints can spoil reheated meat. This experiment determined the effect of different amounts of LC n-3 PUFA and vitamin E in the broiler diet on the fatty acid composition and sensory characteristics of the breast meat. Ross 308 broilers (120) were randomly allocated to one of five treatments from 21 to 42 days of age. Diets contained (g kg(-1)) 0, 9 or 18 LC n-3 PUFA (0LC, 9LC, 18LC), and 100, 150 or 200 mg LD-alpha-tocopherol acetate kg(-1) (E). The five diets were 0LC100E, 9LC100E, 18LC100E, 18LC150E, 18LC200E, with four pens per diet, except 18LC100E (eight pens). Breast meat was analysed for fatty acids (uncooked) and sensory analysis by R-index (reheated). LC n-3 PUFA content (mg kg(-1) meat) was 514 (0LC100E) and 2236 (9LC and 18LC). Compared with 0LC100E, meat from 18LC100E and 18LC150E tasted significantly different, while 23% of panellists detected fishy taints in 9LC100E and 18LC200E. Chicken meat can be enriched with nutritionally meaningful amounts of LC n-3 PUFA, but > 100 mg dl-alpha-tocopherol acetate kg(-1) broiler diet is needed to protect reheated meat from oxidative deterioration. Copyright (c) 2010 Society of Chemical Industry.

Need for optimal body composition data analysis using air-displacement plethysmography in children and adolescents.

PubMed

Bosy-Westphal, Anja; Danielzik, Sandra; Becker, Christine; Geisler, Corinna; Onur, Simone; Korth, Oliver; Bührens, Frederike; Müller, Manfred J

2005-09-01

Air-displacement plethysmography (ADP) is now widely used for body composition measurement in pediatric populations. However, the manufacturer's software developed for adults leaves a potential bias for application in children and adolescents, and recent publications do not consistently use child-specific corrections. Therefore we analyzed child-specific ADP corrections with respect to quantity and etiology of bias compared with adult formulas. An optimal correction protocol is provided giving step-by-step instructions for calculations. In this study, 258 children and adolescents (143 girls and 115 boys ranging from 5 to 18 y) with a high prevalence of overweight or obesity (28.0% in girls and 22.6% in boys) were examined by ADP applying the manufacturer's software as well as published equations for child-specific corrections for surface area artifact (SAA), thoracic gas volume (TGV), and density of fat-free mass (FFM). Compared with child-specific equations for SAA, TGV, and density of FFM, the mean overestimation of the percentage of fat mass using the manufacturer's software was 10% in children and adolescents. Half of the bias derived from the use of Siri's equation not corrected for age-dependent differences in FFM density. An additional 3 and 2% of bias resulted from the application of adult equations for prediction of SAA and TGV, respectively. Different child-specific equations used to predict TGV did not differ in the percentage of fat mass. We conclude that there is a need for child-specific equations in ADP raw data analysis considering SAA, TGV, and density of FFM.

Molecular density functional theory of water describing hydrophobicity at short and long length scales

NASA Astrophysics Data System (ADS)

Jeanmairet, Guillaume; Levesque, Maximilien; Borgis, Daniel

2013-10-01

We present an extension of our recently introduced molecular density functional theory of water [G. Jeanmairet et al., J. Phys. Chem. Lett. 4, 619 (2013)] to the solvation of hydrophobic solutes of various sizes, going from angstroms to nanometers. The theory is based on the quadratic expansion of the excess free energy in terms of two classical density fields: the particle density and the multipolar polarization density. Its implementation requires as input a molecular model of water and three measurable bulk properties, namely, the structure factor and the k-dependent longitudinal and transverse dielectric susceptibilities. The fine three-dimensional water structure around small hydrophobic molecules is found to be well reproduced. In contrast, the computed solvation free-energies appear overestimated and do not exhibit the correct qualitative behavior when the hydrophobic solute is grown in size. These shortcomings are corrected, in the spirit of the Lum-Chandler-Weeks theory, by complementing the functional with a truncated hard-sphere functional acting beyond quadratic order in density, and making the resulting functional compatible with the Van-der-Waals theory of liquid-vapor coexistence at long range. Compared to available molecular simulations, the approach yields reasonable solvation structure and free energy of hard or soft spheres of increasing size, with a correct qualitative transition from a volume-driven to a surface-driven regime at the nanometer scale.

[A preliminary study on bioactivity of orange and tangerine peel extracts against aphis and mites].

PubMed

Fan, Y; Ding, Z; Yang, L; Xu, L; Zhang, G; Li, K

1995-07-01

An assay was made on the bioactivity of the extracts of tangerine peel from Cinocitrus tangerina, orange peel from Citrus sinensis and mixed tangerine peel from Cinocitrus sp. against aphis Semia phis heraclei, Aphis craccivora, Uroleucon gobonis and Myzus persicae using residual film or topical method, and against mites Tetranychus viennensis and T. trancatus using slide-dip or immersion method. Test results show that these extracts have strong bioactivity against aphids and mites. The corrected mortality regression equations and LC50 (or LD50) of these extracts to pests are presented.

[Studies on glial isomerization of lamina cribrosa in rat].

PubMed

Dai, Chao; Li, Da-qing; Li, Ying; Raisman, Geoffrey; Yin, Zheng-qin

2013-08-01

To explore the mechanism of optic nerve damage in glaucoma by study on structure of glial lamina cribrosa(LC) in rats. Experimental study. Albino Swiss(AS) rats were divided into 3 groups. Bilateral eyes of 10 normal rats were employed to be group I (right eye ) and group II (left eye) . Group III was from the left eyes of 13 rats underwent artificially intraocular hypertension in the right eyes. All rats were perfused and fixed with electronic microscopy fixative (2% paraformaldehyde +2% glutaraldehyde). Trimmed optic nerves were embedded with resin. Serial 1.5 µm thick 'semithin' sections were cut, either (2 eyes from group III) longitudinally, through the optic nerve head (ONH) from the retinal end to the commencement of the optic nerve, or (31 eyes) transversely (cross-sections). Ultrathin sections were cut in the middle of glial LC. The morphological observation of glial LC was obtained by light microscopy and transmission electron microscopy. Bonferroni correction was used to counteract the multiple comparison of each group. Fortified astrocytes formed the main supportive structure of glial LC in all rats, including group I, group II and group III. Astrocytes were ranked as a fan-like radial array, firmly attached ventrally to the sheath of the LC by thick basal processes, but dividing dorsally into progressively more slender processes with only delicate attachments to the sheath. These fortified astrocytes form ventral stout basal end feet, radial array, axon free-'preterminal' layer before terminating in a complex layer of fine interdigitating delicate branches at the dorsal. LC astrocytes were highly and uniformly electron dense throughout all the cell processes. An equally striking feature of the astrocytic processes was their massive cytoskeletal 'strengthening' of longitudinal massed filaments and tubules. Especially, massive filaments accumulated as cytoskeletal cores to form 'scaffold' of fortified astrocytes. There was vulnerable area in the dorsal of glial LC. This vulnerable area was isomerisation in bilateral eyes and different rats. There was different space in the vulnerable area. These space could be divided into 3 grades, (-), (+) and (++) . The number of (-), (+) and (++)were 1, 6, 3 eyes in group I, 1, 5, 4 eyes in group II, 1, 7, 3 eyes in group III. The Kruskal-Wallis test was used for statistical evaluations. There was no statistical differences of the ratio of (-), (+) and (++) in group I, group II and group III(χ(2) = 3.35, P = 0.187>0.05;group I vs group II, Z = -1.048, P = 0.294;group I vs group III Z = -1.691, P = 0.091;group II vs group III,Z = -1.343, P = 0.179). The ratio of space (-)was significantly less than space (+) and space (++) in group I, group II and group III(χ(2) = 23.88, P < 0.05; (-) vs (+) , Z = -2.821, P = 0.005; (-) vs (++) , Z = -2.726, P = 0.006). The ratio of space (+)was much more than space (++) in group I, group II and group III(Z = -4.410, P < 0.05). Glial isomerisation in LC may play a key role in glaucomatous optic nerve damage.

De Novo Assembly and Characterization of Pericarp Transcriptome and Identification of Candidate Genes Mediating Fruit Cracking in Litchi chinensis Sonn.

PubMed Central

Li, Wei-Cai; Wu, Jian-Yang; Zhang, Hong-Na; Shi, Sheng-You; Liu, Li-Qin; Shu, Bo; Liang, Qing-Zhi; Xie, Jiang-Hui; Wei, Yong-Zan

2014-01-01

Fruit cracking has long been a topic of great concern for growers and researchers of litchi (Litchi chinensis Sonn.). To understand the molecular mechanisms underlying fruit cracking, high-throughput RNA sequencing (RNA-Seq) was first used for de novo assembly and characterization of the transcriptome of cracking pericarp of litchi. Comparative transcriptomic analyses were performed on non-cracking and cracking fruits. A total of approximately 26 million and 29 million high quality reads were obtained from the two groups of samples, and were assembled into 46,641 unigenes with an average length of 993 bp. These unigenes can be useful resources for future molecular studies of the pericarp in litchi. Furthermore, four genes (LcAQP, 1; LcPIP, 1; LcNIP, 1; LcSIP, 1) involved in water transport, five genes (LcKS, 2; LcGA2ox, 2; LcGID1, 1) involved in GA metabolism, 21 genes (LcCYP707A, 2; LcGT, 9; Lcβ-Glu, 6; LcPP2C, 2; LcABI1, 1; LcABI5, 1) involved in ABA metabolism, 13 genes (LcTPC, 1; Ca2+/H+ exchanger, 3; Ca2+-ATPase, 4; LcCDPK, 2; LcCBL, 3) involved in Ca transport and 24 genes (LcPG, 5; LcEG, 1; LcPE, 3; LcEXP, 5; Lcβ-Gal, 9; LcXET, 1) involved in cell wall metabolism were identified as genes that are differentially expressed in cracked fruits compared to non-cracked fruits. Our results open new doors to further understand the molecular mechanisms behind fruit cracking in litchi and other fruits, especially Sapindaceae plants. PMID:25272225

Temporal Evolution of the Morphological Tail Structures of Comet P/Halley 1910 II

NASA Astrophysics Data System (ADS)

Izaguirre, L. S.; Voelzke, M. R.

2004-08-01

Eight hundred and eighty six images from September 1909 to May 1911 are analysed for the purpose of identifying, measuring and correlating the morphological structures along the plasma tail of P/Halley. These images are from the Atlas of Comet Halley 1910 II (Donn et al., 1986). A systematic visual analysis revealed 304 wavy structures (Yi et al., 1998) along the main tail and 164 along the secondary tails, 41 solitary waves (solitons) (Roberts, 1985), 13 Swan-like tails (Jockers, 1985), 26 disconnection events (DEs) (Voelzke, 2002a), 166 knots (Voelzke et al., 1997) and six shells (Schulz and Schlosser, 1989). While the wavy structures denote undulations or a train of waves, the solitons refer to the formations usually denominated kinks (Tomita et al., 1987). In general, it is possible to associate the occurrence of a DE and/or a Swan-Tail with the occurrence of a knot, but the last one may occur independently. It is also possible to say that the solitons occur in association with the wavy structures, but the reverse is not true. The 26 DEs documented in 26 different images allowed the derivation of two onsets of DEs, i.e., the time when the comet supposedly crossed a frontier between magnetic sectors of the solar wind (Brandt and Snow, 2000). Both onsets of DEs were determined after the perihelion passage with an average of the corrected velocities Vc equal to (57 ± 15) km s-1. The mean value of the corrected wavelength lc measured in 70 different wavy structures is equal to (1.7 ± 0.1) x 10^6 km and the mean amplitude A of the wave (measured in the same 70 wavy structures cited above) is equal to (1.4 ± 0.1) x 10^5 km. The mean value of the corrected cometocentric phase velocity Vpc measured in 20 different wavy structures is equal to (168 ± 28) km s-1. The average value of the corrected velocities Vkc of the knots measured in 36 different images is equal to (128 ± 12) km s-1. There is a tendency for A and lc to increase with increasing cometocentric distance. The preliminary results of this work agree with the earlier research from Voelzke and Matsuura (1998), which analysed comet P/Halley's tail structures in its last apparition in 1986.

Tailoring the High-Q LC Filter Arrays for Readout of Kilo-Pixel TES Arrays in the SPICA-SAFARI Instrument

NASA Astrophysics Data System (ADS)

Bruijn, M. P.; Gottardi, L.; den Hartog, R. H.; van der Kuur, J.; van der Linden, A. J.; Jackson, B. D.

2014-08-01

Following earlier presentations of arrays of high quality factor (Q 10.000) superconducting resonators in the MHz regime, we report on improvement of the packing density of resonance frequencies to 160 in the 1-3 MHz band. Spread in the spacing of resonances is found to be limited to 1 kHz (1 with the present fabrication procedure. The present packing density of frequencies and chip area approaches the requirements for the SAFARI instrument on the SPICA mission (in preparation). The a-Si:H dielectric layer in the planar S-I-S capacitors shows a presently unexplained apparent negative effective series resistance, depending on operating temperature and applied testing voltage.

Self-Interaction Corrected Electronic Structure and Energy Gap of CuAlO2 beyond Local Density Approximation

NASA Astrophysics Data System (ADS)

Nakanishi, Akitaka

2011-05-01

We implemented a self-interaction correction (SIC) into first-principles calculation code to go beyond local density approximation and applied it to CuAlO2. Our simulation shows that the valence band width calculated within the SIC is narrower than that calculated without the SIC because the SIC makes the d-band potential deeper. The energy gap calculated within the SIC expands and is close to experimental data.

Interconfigurational energies in transition-metal atoms using gradient-corrected density-functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kutzler, F.W.; Painter, G.S.

1991-03-15

The rapid variation of charge and spin densities in atoms and molecules provides a severe test for local-density-functional theory and for the use of gradient corrections. In the study reported in this paper, we use the Langreth, Mehl, and Hu (LMH) functional and the generalized gradient approximation (GGA) of Perdew and Yue to calculate {ital s}-{ital d} transition energies, 4{ital s} ionization energies, and 3{ital d} ionization energies for the 3{ital d} transition-metal atoms. These calculations are compared with results from the local-density functional of Vosko, Wilk, and Nusair. By comparison with experimental energies, we find that the gradient functionalsmore » are only marginally more successful than the local-density approximation in calculating energy differences between states in transition-metal atoms. The GGA approximation is somewhat better than the LMH functional for most of the atoms studied, although there are several exceptions.« less

Enhancement of breast periphery region in digital mammography

NASA Astrophysics Data System (ADS)

Menegatti Pavan, Ana Luiza; Vacavant, Antoine; Petean Trindade, Andre; Quini, Caio Cesar; Rodrigues de Pina, Diana

2018-03-01

Volumetric breast density has been shown to be one of the strongest risk factor for breast cancer diagnosis. This metric can be estimated using digital mammograms. During mammography acquisition, breast is compressed and part of it loses contact with the paddle, resulting in an uncompressed region in periphery with thickness variation. Therefore, reliable density estimation in the breast periphery region is a problem, which affects the accuracy of volumetric breast density measurement. The aim of this study was to enhance breast periphery to solve the problem of thickness variation. Herein, we present an automatic algorithm to correct breast periphery thickness without changing pixel value from internal breast region. The correction pixel values from periphery was based on mean values over iso-distance lines from the breast skin-line using only adipose tissue information. The algorithm detects automatically the periphery region where thickness should be corrected. A correction factor was applied in breast periphery image to enhance the region. We also compare our contribution with two other algorithms from state-of-the-art, and we show its accuracy by means of different quality measures. Experienced radiologists subjectively evaluated resulting images from the tree methods in relation to original mammogram. The mean pixel value, skewness and kurtosis from histogram of the three methods were used as comparison metric. As a result, the methodology presented herein showed to be a good approach to be performed before calculating volumetric breast density.

Publisher Correction: Hierarchical self-entangled carbon nanotube tube networks.

PubMed

Schütt, Fabian; Signetti, Stefano; Krüger, Helge; Röder, Sarah; Smazna, Daria; Kaps, Sören; Gorb, Stanislav N; Mishra, Yogendra Kumar; Pugno, Nicola M; Adelung, Rainer

2018-01-09

The original version of this Article was missing the ORCID ID of Professor Nicola Pugno.Also in the original version of this Article, the third to last sentence of the fourth paragraph of the Results incorrectly read 'However, the stepwise addition of CNTs increases the self-entanglement and thereby the compressive strength value as well as the Young's modulus (up to 2.5 MPa (normalized by density 6.4) and 24.5 MPa (normalized by density 62 MPa cm 3 g -1 ).' The correct version adds the units 'MPa cm 3 g -1 ' to '6.4'.Finally, in the original version of this Article, the y-axis label of Figure 3f incorrectly read 'Comp. strengthy'. The new version corrects that to 'Comp. Strength'.These errors have now been corrected in both the PDF and the HTML versions of the Article.

Upgraded Analytical Model of the Cylinder Test

DOE Office of Scientific and Technical Information (OSTI.GOV)

Souers, P. Clark; Lauderbach, Lisa; Garza, Raul

2013-03-15

A Gurney-type equation was previously corrected for wall thinning and angle of tilt, and now we have added shock wave attenuation in the copper wall and air gap energy loss. Extensive calculations were undertaken to calibrate the two new energy loss mechanisms across all explosives. The corrected Gurney equation is recommended for cylinder use over the original 1943 form. The effect of these corrections is to add more energy to the adiabat values from a relative volume of 2 to 7, with low energy explosives having the largest correction. The data was pushed up to a relative volume of aboutmore » 15 and the JWL parameter ω was obtained directly. The total detonation energy density was locked to the v=7 adiabat energy density, so that the Cylinder test gives all necessary values needed to make a JWL.« less

Upgraded Analytical Model of the Cylinder Test

DOE Office of Scientific and Technical Information (OSTI.GOV)

Souers, P. Clark; Lauderbach, Lisa; Garza, Raul

2013-03-15

A Gurney-type equation was previously corrected for wall thinning and angle of tilt, and now we have added shock wave attenuation in the copper wall and air gap energy loss. Extensive calculations were undertaken to calibrate the two new energy loss mechanisms across all explosives. The corrected Gurney equation is recommended for cylinder use over the original 1943 form. The effect of these corrections is to add more energy to the adiabat values from a relative volume of 2 to 7, with low energy explosives having the largest correction. The data was pushed up to a relative volume of aboutmore » 15 and the JWL parameter ω was obtained directly. Finally, the total detonation energy density was locked to the v = 7 adiabat energy density, so that the Cylinder test gives all necessary values needed to make a JWL.« less

Tumor Response After Stereotactic Body Radiation Therapy to Nonspine Bone Metastases: An Evaluation of Response Criteria

DOE Office of Scientific and Technical Information (OSTI.GOV)

McDonald, Rachel; Probyn, Linda; Poon, Ian

Purpose: To evaluate the applicability of the Response Evaluation Criteria in Solid Tumors (RECIST 1.1) and University of Texas MD Anderson (MDA) Cancer Center criteria in the setting of stereotactic body radiation therapy (SBRT) to nonspine bone metastases. Methods: Patients who were treated with SBRT to nonspine bone metastases were identified by retrospective chart review. An independent musculoskeletal radiologist evaluated response to treatment using computed tomography (CT) scans. Results: Thirty-three patients were treated to 42 nonspine bone metastases. The most common primary cancer cites were renal cell carcinoma (RCC) (33.3%), lung (24.2%), and prostate (18.2%). Bone metastases were either mainlymore » lytic (57.1%), mainly sclerotic (28.6%), or mixed (14.3%). When lytic and sclerotic lesions were evaluated according to RECIST 1.1, local control (LC) was 83%, 85%, 88%, and 80% for those with CT imaging between months 1 to 3, 4 to 6, 7 to 9, and 10 to 12, respectively. When evaluated by the MDA criteria by density, LC within each time period was slightly greater. Overall LC decreased considerably when evaluated by MDA in terms of size. Conclusions: Consensus definitions of response are required as they have implications on clinical trials and disease management. Without consistent response criteria, outcomes from clinical trials cannot be compared and treatment efficacy remains undetermined.« less

Density-functional expansion methods: Grand challenges.

PubMed

Giese, Timothy J; York, Darrin M

2012-03-01

We discuss the source of errors in semiempirical density functional expansion (VE) methods. In particular, we show that VE methods are capable of well-reproducing their standard Kohn-Sham density functional method counterparts, but suffer from large errors upon using one or more of these approximations: the limited size of the atomic orbital basis, the Slater monopole auxiliary basis description of the response density, and the one- and two-body treatment of the core-Hamiltonian matrix elements. In the process of discussing these approximations and highlighting their symptoms, we introduce a new model that supplements the second-order density-functional tight-binding model with a self-consistent charge-dependent chemical potential equalization correction; we review our recently reported method for generalizing the auxiliary basis description of the atomic orbital response density; and we decompose the first-order potential into a summation of additive atomic components and many-body corrections, and from this examination, we provide new insights and preliminary results that motivate and inspire new approximate treatments of the core-Hamiltonian.

Long-range corrected density functional through the density matrix expansion based semilocal exchange hole.

PubMed

Patra, Bikash; Jana, Subrata; Samal, Prasanjit

2018-03-28

The exchange hole, which is one of the principal constituents of the density functional formalism, can be used to design accurate range-separated hybrid functionals in association with appropriate correlation. In this regard, the exchange hole derived from the density matrix expansion has gained attention due to its fulfillment of some of the desired exact constraints. Thus, the new long-range corrected density functional proposed here combines the meta generalized gradient approximation level exchange functional designed from the density matrix expansion based exchange hole coupled with the ab initio Hartree-Fock exchange through the range separation of the Coulomb interaction operator using the standard error function technique. Then, in association with the Lee-Yang-Parr correlation functional, the assessment and benchmarking of the above newly constructed range-separated functional with various well-known test sets shows its reasonable performance for a broad range of molecular properties, such as thermochemistry, non-covalent interaction and barrier heights of the chemical reactions.

Effect of surface charge density on the affinity of oxide nanoparticles for the vapor-water interface.

PubMed

Brown, Matthew A; Duyckaerts, Nicolas; Redondo, Amaia Beloqui; Jordan, Inga; Nolting, Frithjof; Kleibert, Armin; Ammann, Markus; Wörner, Hans Jakob; van Bokhoven, Jeroen A; Abbas, Zareen

2013-04-23

Using in-situ X-ray photoelectron spectroscopy at the vapor-water interface, the affinity of nanometer-sized silica colloids to adsorb at the interface is shown to depend on colloid surface charge density. In aqueous suspensions at pH 10 corrected Debye-Hückel theory for surface complexation calculations predict that smaller silica colloids have increased negative surface charge density that originates from enhanced screening of deprotonated silanol groups (≡Si-O(-)) by counterions in the condensed ion layer. The increased negative surface charge density results in an electrostatic repulsion from the vapor-water interface that is seen to a lesser extent for larger particles that have a reduced charge density in the XPS measurements. We compare the results and interpretation of the in-situ XPS and corrected Debye-Hückel theory for surface complexation calculations with traditional surface tension measurements. Our results show that controlling the surface charge density of colloid particles can regulate their adsorption to the interface between two dielectrics.

Improved correlation corrections to the local-spin-density approximation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Painter, G.S.

1981-10-15

The accurate correlation energies for the para- and ferromagnetic states of the electron liquid calculated by Ceperley and Alder were recently used by Vosko, Wilk, and Nusair to produce a new correlation-energy density of increased accuracy and proper limiting behavior in the metallic density regime (r/sub s/< or =6). In the present work, the correlation potential in the local-spin-density approximation (LSDA) is derived from the correlation-energy-density representation of Vosko et al. Characteristics of the new exchange-correlation model are compared with those of the LSDA model of Gunnarsson and Lundqvist. Specific comparison is made between these models and exact results inmore » the treatment of atomic and molecular hydrogen. Since the new treatment of correlation primarily affects the region of small r/sub s/, which is exchange dominated, correlation corrections are small compared with errors in the exchange energy. Thus, in light atoms the improved correlation model leads to a reduced cancellation of error between exchange and correlation energies, emphasizing the necessity for improved exchange treatment. For more homogeneous systems, the model should offer real improvement. The present results obtained with precise treatment of correlation within the prescription of Vosko et al. serve to define the present limitations of the LSDA and indicate the importance of nonlocal corrections, particularly for atoms.« less

Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths.

PubMed

Beerepoot, Maarten T P; Alam, Md Mehboob; Bednarska, Joanna; Bartkowiak, Wojciech; Ruud, Kenneth; Zaleśny, Robert

2018-06-15

The present work investigates the performance of exchange-correlation functionals in the prediction of two-photon absorption (2PA) strengths. For this purpose, we considered six common functionals used for studying 2PA processes and tested these on six organoboron chelates. The set consisted of two semilocal (PBE and BLYP), two hybrid (B3LYP and PBE0), and two range-separated (LC-BLYP and CAM-B3LYP) functionals. The RI-CC2 method was chosen as a reference level and was found to give results consistent with the experimental data that are available for three of the molecules considered. Of the six exchange-correlation functionals studied, only the range-separated functionals predict an ordering of the 2PA strengths that is consistent with experimental and RI-CC2 results. Even though the range-separated functionals predict correct relative trends, the absolute values for the 2PA strengths are underestimated by a factor of 2-6 for the molecules considered. An in-depth analysis, on the basis of the derived generalized few-state model expression for the 2PA strength for a coupled-cluster wave function, reveals that the problem with these functionals can be linked to underestimated excited-state dipole moments and, to a lesser extent, overestimated excitation energies. The semilocal and hybrid functionals exhibit less predictable errors and a variation in the 2PA strengths in disagreement with the reference results. The semilocal and hybrid functionals show smaller average errors than the range-separated functionals, but our analysis reveals that this is due to fortuitous error cancellation between excitation energies and the transition dipole moments. Our results constitute a warning against using currently available exchange-correlation functionals in the prediction of 2PA strengths and highlight the need for functionals that correctly describe the electron density of excited electronic states.

SU-E-T-328: Dosimetric Impact of Cobalt-Chrome Stabilization Hardware in Paraspinal Radiation Therapy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tang, G; LoSasso, T; Saleh, Z

2015-06-15

Purpose: Due to saturation, high density materials Result in an apparent density of 3.2 g/cm{sup 3} in CT images. The true density of traditional titanium stabilization rods (∼4.4 g/cm{sup 3}) is typically ignored in treatment planning. This may not be acceptable for new cobalt-chrome rods with a density of 8.5 g/cm{sup 3}. This study reports the dosimetric impact of cobalt-chrome rods in paraspinal radiotherapy. Methods: For titanium and cobalt-chrome rods, two planning studies were done for both IMRT and VMAT in Varian Eclipse using AAA. 1) The effect of planning without assigning the true rod density was assessed by comparingmore » plans generated with the apparent density and recalculated with the true density for titanium and cobalt-chrome. 2) To test if TPS can compensate for high density rods during optimization. Furthermore, TPS calculation accuracy was verified using MapCheck for a single 20 x 10 cm{sup 2} field. The MapCheck was incrementally shifted to achieve measurement resolution of 1 mm. Results: PTV coverage was ∼0.3% and ∼4.7% lower in plans that were recalculated with the true rod density of titanium and cobalt-chrome, respectively. PTV coverage can be maintained if the correct density is used in optimization. Measurements showed that TPS overestimated the dose locally by up to 11% for cobalt-chrome rods and up to 4% for titanium rods if the density is incorrect. With density corrected, maximum local differences of 6% and 3% were seen for cobalt-chrome and titanium rods, respectively. At 2 cm beneath a rod, electrons scattered from the side of the rod increased the lateral dose and diminished as depth increases. TPS was not able to account for this effect properly even with the true rod density assigned. Conclusion: Neglecting the true density of cobalt-chrome rods can cause under coverage to the PTV. Assigning the correct density during treatment planning can minimize unexpected decrease in PTV dose.« less

Spatial pattern corrections and sample sizes for forest density estimates of historical tree surveys

Treesearch

Brice B. Hanberry; Shawn Fraver; Hong S. He; Jian Yang; Dan C. Dey; Brian J. Palik

2011-01-01

The U.S. General Land Office land surveys document trees present during European settlement. However, use of these surveys for calculating historical forest density and other derived metrics is limited by uncertainty about the performance of plotless density estimators under a range of conditions. Therefore, we tested two plotless density estimators, developed by...

Field evaluation of open and closed-path CO2 flux systems over asphalt surface

NASA Astrophysics Data System (ADS)

Bogoev, I.; Santos, E.

2016-12-01

Eddy covariance (EC) is a widely used method for quantifying surface fluxes of heat, water vapor and carbon dioxide between ecosystems and the atmosphere. A typical EC system consists of an ultrasonic anemometer measuring the 3D wind vector and a fast-response infrared gas analyzer for sensing the water vapor and CO2 density in the air. When using an open-path analyzer that detects the constituent's density in situ a correction for concurrent air temperature and humidity fluctuations must be applied, Webb et al. (1980). In environments with small magnitudes of CO2 flux (<5µmol m-2 s-1) and in the presence of high sensible heat flux, like wintertime over boreal forest, open-path flux measurements have been challenging since the magnitude of the density corrections are as large as the uncorrected CO2 flux itself. A new technology merging the sensing paths of the gas analyzer and the sonic anemometer has been recently developed. This new integrated instrument allows a direct measurement of CO2 mixing ratio in the open air and has the potential to improve the quality of the temperature related density corrections by synchronously measuring the sensible heat flux in the optical path of the gas analyzer. We evaluate the performance and the accuracy of this new sensor over a large parking lot with an asphalt surface where the CO2 fluxes are considered low and the interfering sensible heat fluxes are above 200 Wm-2. A co-located closed-path EC system is used as a reference measurement to examine any systematic biases and apparent CO2 uptake observed with open-path sensors under high sensible heat flux regimes. Half-hour mean and variance of CO2 and water vapor concentrations are evaluated. The relative spectral responses, covariances and corrected turbulent fluxes using a common sonic anemometer are analyzed. The influence of sensor separation and frequency response attenuation on the density corrections is discussed.

14821AT LANCE, Missile Number 2419, Round Number 349APT, 12 May 1980.

DTIC Science & Technology

1980-05-01

WSTRUCTIONUREPOT DCUMNTAIONPAG EPORE COMPLEMON PORN REPORT NUMBER 2GOTACCESSION NO S. RECIPIENT’S CATALOG NUMBER TDR 1148 __7 0_____T___ ~. *.~----...,S. TYPE OF...Data at 0815 MDT ---------- 4 4. White Sands Desert Site (WSD) Significant Level Data at 0815 MDT ------------------------------------ 5 5. WSD Upper...humidity, dew point (0 C), density (gm/n,3), Wind direction and speed, and cloud cover were made at the LC-39 Met Site at T-0 minutes. (2) Monitor of

SOVRaD - A Digest of Recent Soviet R and D Articles. Volume 1, Number 7, July 1975

DTIC Science & Technology

1975-07-01

mmm^m* w—P AD-A015 652 SOVRaD - A DIGEST OF RECENT SOVIET R AND D ARTICLES . VOLUME 1, NUMBER 7, JULY 1975 S. Hibben, et al Informatics...a comparison article on the same topic, the author considers the r-f effect on electron density Ne and temperature of the lower ionosphere, for...hi(i;h-frequency measurements). Kiyev, Izd-vo Tekhnika, 1975, 142 p. (LC-VKP) Galushkin, A. I. Sintez mnogosloynykh sistem

The C terminus of the catalytic domain of type A botulinum neurotoxin may facilitate product release from the active site.

PubMed

Mizanur, Rahman M; Frasca, Verna; Swaminathan, Subramanyam; Bavari, Sina; Webb, Robert; Smith, Leonard A; Ahmed, S Ashraf

2013-08-16

Botulinum neurotoxins are the most toxic of all compounds. The toxicity is related to a poor zinc endopeptidase activity located in a 50-kDa domain known as light chain (Lc) of the toxin. The C-terminal tail of Lc is not visible in any of the currently available x-ray structures, and it has no known function but undergoes autocatalytic truncations during purification and storage. By synthesizing C-terminal peptides of various lengths, in this study, we have shown that these peptides competitively inhibit the normal catalytic activity of Lc of serotype A (LcA) and have defined the length of the mature LcA to consist of the first 444 residues. Two catalytically inactive mutants also inhibited LcA activity. Our results suggested that the C terminus of LcA might interact at or near its own active site. By using synthetic C-terminal peptides from LcB, LcC1, LcD, LcE, and LcF and their respective substrate peptides, we have shown that the inhibition of activity is specific only for LcA. Although a potent inhibitor with a Ki of 4.5 μm, the largest of our LcA C-terminal peptides stimulated LcA activity when added at near-stoichiometric concentration to three versions of LcA differing in their C-terminal lengths. The result suggested a product removal role of the LcA C terminus. This suggestion is supported by a weak but specific interaction determined by isothermal titration calorimetry between an LcA C-terminal peptide and N-terminal product from a peptide substrate of LcA. Our results also underscore the importance of using a mature LcA as an inhibitor screening target.

Delocalization error and "functional tuning" in Kohn-Sham calculations of molecular properties.

PubMed

Autschbach, Jochen; Srebro, Monika

2014-08-19

Kohn-Sham theory (KST) is the "workhorse" of numerical quantum chemistry. This is particularly true for first-principles calculations of ground- and excited-state properties for larger systems, including electronic spectra, electronic dynamic and static linear and higher order response properties (including nonlinear optical (NLO) properties), conformational or dynamic averaging of spectra and response properties, or properties that are affected by the coupling of electron and nuclear motion. This Account explores the sometimes dramatic impact of the delocalization error (DE) and possible benefits from the use of long-range corrections (LC) and "tuning" of functionals in KST calculations of molecular ground-state and response properties. Tuning refers to a nonempirical molecule-specific determination of adjustable parameters in functionals to satisfy known exact conditions, for instance, that the energy of the highest occupied molecular orbital (HOMO) should be equal to the negative vertical ionization potential (IP) or that the energy as a function of fractional electron numbers should afford straight-line segments. The presentation is given from the viewpoint of a chemist interested in computations of a variety of molecular optical and spectroscopic properties and of a theoretician developing methods for computing such properties with KST. In recent years, the use of LC functionals, functional tuning, and quantifying the DE explicitly have provided valuable insight regarding the performance of KST for molecular properties. We discuss a number of different molecular properties, with examples from recent studies from our laboratory and related literature. The selected properties probe different aspects of molecular electronic structure. Electric field gradients and hyperfine coupling constants can be exquisitely sensitive to the DE because it affects the ground-state electron density and spin density distributions. For π-conjugated molecules, it is shown how the DE manifests itself either in too strong or too weak delocalization of localized molecular orbitals (LMOs). Optical rotation is an electric-magnetic linear response property that is calculated in a similar fashion as the electric polarizability, but it is more sensitive to approximations and can benefit greatly from tuning and small DE. Hyperpolarizabilities of π-conjugated "push-pull" systems are examples of NLO properties that can be greatly improved by tuning of range-separated exchange (RSE) functionals, in part due to improved charge-transfer excitation energies. On-going work on band gap predictions is also mentioned. The findings may provide clues for future improvements of KST because different molecular properties exhibit varying sensitivity to approximations in the electronic structure model. The utility of analyzing molecular properties and the impact of the DE in terms of LMOs, representing "chemist's orbitals" such as individual lone pairs and bonds, is highlighted.

Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer.

PubMed

Ghosh, Soumen; Sonnenberger, Andrew L; Hoyer, Chad E; Truhlar, Donald G; Gagliardi, Laura

2015-08-11

The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and charge transport, but it is very challenging for Kohn-Sham (KS) density functional theory (DFT). KS-DFT exchange-correlation functionals without nonlocal exchange fail to describe both ground- and excited-state charge transfer properly. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory with a new type of density functional called an on-top density functional. Here we have used MC-PDFT to study challenging ground- and excited-state charge-transfer processes by using on-top density functionals obtained by translating KS exchange-correlation functionals. For ground-state charge transfer, MC-PDFT performs better than either the PBE exchange-correlation functional or CASPT2 wave function theory. For excited-state charge transfer, MC-PDFT (unlike KS-DFT) shows qualitatively correct behavior at long-range with great improvement in predicted excitation energies.

Highly Stable Sr-Free Cobaltite-Based Perovskite Cathodes Directly Assembled on a Barrier-Layer-Free Y2 O3 -ZrO2 Electrolyte of Solid Oxide Fuel Cells.

PubMed

Ai, Na; Li, Na; Rickard, William D A; Cheng, Yi; Chen, Kongfa; Jiang, San Ping

2017-03-09

Direct assembly is a newly developed technique in which a cobaltite-based perovskite (CBP) cathode can be directly applied to a barrier-layer-free Y 2 O 3 -ZrO 2 (YSZ) electrolyte with no high-temperature pre-sintering steps. Solid oxide fuel cells (SOFCs) based on directly assembled CBPs such as La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3-δ show high performance initially but degrade rapidly under SOFC operation conditions at 750 °C owing to Sr segregation and accumulation at the electrode/electrolyte interface. Herein, the performance and interface of Sr-free CBPs such as LaCoO 3-δ (LC) and Sm 0.95 CoO 3-δ (SmC) and their composite cathodes directly assembled on YSZ electrolyte was studied systematically. The LC electrode underwent performance degradation, most likely owing to cation demixing and accumulation of La on the YSZ electrolyte under polarization at 500 mA cm -2 and 750 °C. However, the performance and stability of LC electrodes could be substantially enhanced by the formation of LC-gadolinium-doped ceria (GDC) composite cathodes. Replacement of La by Sm increased the cell stability, and doping of 5 % Pd to form Sm 0.95 Co 0.95 Pd 0.05 O 3-δ (SmCPd) significantly improved the electrode activity. An anode-supported YSZ-electrolyte cell with a directly assembled SmCPd-GDC composite electrode exhibited a peak power density of 1.4 W cm -2 at 750 °C, and an excellent stability at 750 °C for over 240 h. The higher stability of SmC as compared to that of LC is most likely a result of the lower reactivity of SmC with YSZ. This study demonstrates the new opportunities in the design and development of intermediate-temperature SOFCs based on the directly assembled high-performance and durable Sr-free CBP cathodes. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Application of London-type dispersion corrections to the solid-state density functional theory simulation of the terahertz spectra of crystalline pharmaceuticals.

PubMed

King, Matthew D; Buchanan, William D; Korter, Timothy M

2011-03-14

The effects of applying an empirical dispersion correction to solid-state density functional theory methods were evaluated in the simulation of the crystal structure and low-frequency (10 to 90 cm(-1)) terahertz spectrum of the non-steroidal anti-inflammatory drug, naproxen. The naproxen molecular crystal is bound largely by weak London force interactions, as well as by more prominent interactions such as hydrogen bonding, and thus serves as a good model for the assessment of the pair-wise dispersion correction term in systems influenced by intermolecular interactions of various strengths. Modifications to the dispersion parameters were tested in both fully optimized unit cell dimensions and those determined by X-ray crystallography, with subsequent simulations of the THz spectrum being performed. Use of the unmodified PBE density functional leads to an unrealistic expansion of the unit cell volume and the poor representation of the THz spectrum. Inclusion of a modified dispersion correction enabled a high-quality simulation of the THz spectrum and crystal structure of naproxen to be achieved without the need for artificially constraining the unit cell dimensions.

On the derivation of selection functions from redshift survey data

NASA Technical Reports Server (NTRS)

Strauss, Michael A.; Yahil, Amos; Davis, Marc

1991-01-01

A previously unrecognized effect is described in the derivation of luminosity functions and selection functions from existing redshift survey data, due to binning of quoted magnitudes and diameters. Corrections are made for this effect in the Center for Astrophysics (CfA) and Southern Sky (SSRS) Redshift Surveys. The correction makes subtle but systematic changes in the derived density fields of the CfA survey, especially within 2000 km/s of the Local Group. The effect on the density field of the SSRS survey is negligible.

Physical condition for elimination of ambiguity in conditionally convergent lattice sums

NASA Astrophysics Data System (ADS)

Young, K.

1987-02-01

The conditional convergence of the lattice sum defining the Madelung constant gives rise to an ambiguity in its value. It is shown that this ambiguity is related, through a simple and universal integral, to the average charge density on the crystal surface. The physically correct value is obtained by setting the charge density to zero. A simple and universally applicable formula for the Madelung constant is derived as a consequence. It consists of adding up dipole-dipole energies together with a nontrivial correction term.

An automated method measures variability in P-glycoprotein and ABCG2 densities across brain regions and brain matter.

PubMed

Kannan, Pavitra; Schain, Martin; Kretzschmar, Warren W; Weidner, Lora; Mitsios, Nicholas; Gulyás, Balázs; Blom, Hans; Gottesman, Michael M; Innis, Robert B; Hall, Matthew D; Mulder, Jan

2017-06-01

Changes in P-glycoprotein and ABCG2 densities may play a role in amyloid-beta accumulation in Alzheimer's disease. However, previous studies report conflicting results from different brain regions, without correcting for changes in vessel density. We developed an automated method to measure transporter density exclusively within the vascular space, thereby correcting for vessel density. We then examined variability in transporter density across brain regions, matter, and disease using two cohorts of post-mortem brains from Alzheimer's disease patients and age-matched controls. Changes in transporter density were also investigated in capillaries near plaques and on the mRNA level. P-glycoprotein density varied with brain region and matter, whereas ABCG2 density varied with brain matter. In temporal cortex, P-glycoprotein density was 53% lower in Alzheimer's disease samples than in controls, and was reduced by 35% in capillaries near plaque deposits within Alzheimer's disease samples. ABCG2 density was unaffected in Alzheimer's disease. No differences were detected at the transcript level. Our study indicates that region-specific changes in transporter densities can occur globally and locally near amyloid-beta deposits in Alzheimer's disease, providing an explanation for conflicting results in the literature. When differences in region and matter are accounted for, changes in density can be reproducibly measured using our automated method.

Analysis of β-N-methylamino-L-alanine (BMAA) in spirulina-containing supplements by liquid chromatography-tandem mass spectrometry

PubMed Central

2014-01-01

Over the last decade the amino acid beta-N-methylamino-L-alanine (BMAA) has come under intense scrutiny. International laboratory and epidemiological research continues to support the hypothesis that environmental exposure to BMAA (e.g., through dietary practices, water supply) can promote the risk of various neurodegenerative diseases. A wide variety of cyanobacteria spp. have previously been reported to produce BMAA, with production levels dependent upon species, strain and environmental conditions. Since spirulina (Arthrospira spp.) is a member of the cyanobacteria phylum frequently consumed via dietary supplements, the presence of BMAA in such products may have public health implications. In the current work, we have analyzed ten spirulina-containing samples for the presence of BMAA; six pure spirulina samples from two separate raw materials suppliers, and four commercially-available multi-ingredient products containing 1.45 g of spirulina per 8.5 g serving. Because of controversy surrounding the measurement of BMAA, we have used two complementary liquid chromatography-tandem mass spectrometry (LC-MS/MS) methods: one based on reversed phase LC (RPLC) with derivatization and the other based on hydrophilic interaction LC (HILIC). Potential matrix effects were corrected for by internal standardization using a stable isotope labeled BMAA standard. BMAA was not detected at low limits of detection (80 ng/g dry weight) in any of these product samples. Although these results are reassuring, BMAA analyses should be conducted on a wider sample selection and, perhaps, as part of ongoing spirulina production quality control testing and specifications. PMID:25120905

A novel antibody engineering strategy for making monovalent bispecific heterodimeric IgG antibodies by electrostatic steering mechanism.

PubMed

Liu, Zhi; Leng, Esther C; Gunasekaran, Kannan; Pentony, Martin; Shen, Min; Howard, Monique; Stoops, Janelle; Manchulenko, Kathy; Razinkov, Vladimir; Liu, Hua; Fanslow, William; Hu, Zhonghua; Sun, Nancy; Hasegawa, Haruki; Clark, Rutilio; Foltz, Ian N; Yan, Wei

2015-03-20

Producing pure and well behaved bispecific antibodies (bsAbs) on a large scale for preclinical and clinical testing is a challenging task. Here, we describe a new strategy for making monovalent bispecific heterodimeric IgG antibodies in mammalian cells. We applied an electrostatic steering mechanism to engineer antibody light chain-heavy chain (LC-HC) interface residues in such a way that each LC strongly favors its cognate HC when two different HCs and two different LCs are co-expressed in the same cell to assemble a functional bispecific antibody. We produced heterodimeric IgGs from transiently and stably transfected mammalian cells. The engineered heterodimeric IgG molecules maintain the overall IgG structure with correct LC-HC pairings, bind to two different antigens with comparable affinity when compared with their parental antibodies, and retain the functionality of parental antibodies in biological assays. In addition, the bispecific heterodimeric IgG derived from anti-HER2 and anti-EGF receptor (EGFR) antibody was shown to induce a higher level of receptor internalization than the combination of two parental antibodies. Mouse xenograft BxPC-3, Panc-1, and Calu-3 human tumor models showed that the heterodimeric IgGs strongly inhibited tumor growth. The described approach can be used to generate tools from two pre-existent antibodies and explore the potential of bispecific antibodies. The asymmetrically engineered Fc variants for antibody-dependent cellular cytotoxicity enhancement could be embedded in monovalent bispecific heterodimeric IgG to make best-in-class therapeutic antibodies. © 2015 by The American Society for Biochemistry and Molecular Biology, Inc.

Minimizing back exchange in the hydrogen exchange-mass spectrometry experiment.

PubMed

Walters, Benjamin T; Ricciuti, Alec; Mayne, Leland; Englander, S Walter

2012-12-01

The addition of mass spectrometry (MS) analysis to the hydrogen exchange (HX) proteolytic fragmentation experiment extends powerful HX methodology to the study of large biologically important proteins. A persistent problem is the degradation of HX information due to back exchange of deuterium label during the fragmentation-separation process needed to prepare samples for MS measurement. This paper reports a systematic analysis of the factors that influence back exchange (solution pH, ionic strength, desolvation temperature, LC column interaction, flow rates, system volume). The many peptides exhibit a range of back exchange due to intrinsic amino acid HX rate differences. Accordingly, large back exchange leads to large variability in D-recovery from one residue to another as well as one peptide to another that cannot be corrected for by reference to any single peptide-level measurement. The usual effort to limit back exchange by limiting LC time provides little gain. Shortening the LC elution gradient by 3-fold only reduced back exchange by ~2%, while sacrificing S/N and peptide count. An unexpected dependence of back exchange on ionic strength as well as pH suggests a strategy in which solution conditions are changed during sample preparation. Higher salt should be used in the first stage of sample preparation (proteolysis and trapping) and lower salt (<20 mM) and pH in the second stage before electrospray injection. Adjustment of these and other factors together with recent advances in peptide fragment detection yields hundreds of peptide fragments with D-label recovery of 90% ± 5%.

Expansion of the Scope of AOAC First Action Method 2012.25--Single-Laboratory Validation of Triphenylmethane Dye and Leuco Metabolite Analysis in Shrimp, Tilapia, Catfish, and Salmon by LC-MS/MS.

PubMed

Andersen, Wendy C; Casey, Christine R; Schneider, Marilyn J; Turnipseed, Sherri B

2015-01-01

Prior to conducting a collaborative study of AOAC First Action 2012.25 LC-MS/MS analytical method for the determination of residues of three triphenylmethane dyes (malachite green, crystal violet, and brilliant green) and their metabolites (leucomalachite green and leucocrystal violet) in seafood, a single-laboratory validation of method 2012.25 was performed to expand the scope of the method to other seafood matrixes including salmon, catfish, tilapia, and shrimp. The validation included the analysis of fortified and incurred residues over multiple weeks to assess analyte stability in matrix at -80°C, a comparison of calibration methods over the range 0.25 to 4 μg/kg, study of matrix effects for analyte quantification, and qualitative identification of targeted analytes. Method accuracy ranged from 88 to 112% with 13% RSD or less for samples fortified at 0.5, 1.0, and 2.0 μg/kg. Analyte identification and determination limits were determined by procedures recommended both by the U. S. Food and Drug Administration and the European Commission. Method detection limits and decision limits ranged from 0.05 to 0.24 μg/kg and 0.08 to 0.54 μg/kg, respectively. AOAC First Action Method 2012.25 with an extracted matrix calibration curve and internal standard correction is suitable for the determination of triphenylmethane dyes and leuco metabolites in salmon, catfish, tilapia, and shrimp by LC-MS/MS at a residue determination level of 0.5 μg/kg or below.

LC-MS-sMRM Method Development and Validation of Different Classes of Pain Panel Drugs and Analysis of Clinical Urine Samples.

PubMed

Athar Masood, M; Veenstra, Timothy D

2017-08-26

Urine Drug Testing (UDT) is an important analytical/bio-analytical technique that has inevitably become an integral and vital part of a testing program for diagnostic purposes. This manuscript presents a tailor-made LC-MS/MS quantitative assay method development and validation for a custom group of 33 pain panel drugs and their metabolites belonging to different classes (opiates, opioids, benzodiazepines, illicit, amphetamines, etc.) that are prescribed in pain management and depressant therapies. The LC-MS/MS method incorporates two experiments to enhance the sensitivity of the assay and has a run time of about 7 min. with no prior purification of the samples required and a flow rate of 0.7 mL/min. The method also includes the second stage metabolites for some drugs that belong to different classes but have first stage similar metabolic pathways that will enable to correctly identify the right drug or to flag the drug that might be due to specimen tampering. Some real case examples and difficulties in peak picking were provided with some of the analytes in subject samples. Finally, the method was deliberated with some randomly selected de-identified clinical subject samples, and the data evaluated from "direct dilute and shoot analysis" and after "glucuronide hydrolysis" were compared. This method is now used to run routinely more than 100 clinical subjects samples on a daily basis. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Treatment of lung cancer in the elderly: Influence of comorbidity on toxicity and survival

PubMed Central

Cardia, Joana; Calçada, Cármen; Pereira, Helena

2011-01-01

Summary Background More than 50% of new cases of lung cancer (LC) are diagnosed in elderly patients. It is necessary to know correct treatment of these patients but there is a lack of evidence-based data regarding this age group, leading to an undertreatment based on a supposed lack of tolerance to radical treatments. Aim To evaluate the results of radiotherapy (RT) treatment in elderly patients with LC in our institution and the relation between survival, toxicity and comorbidities. Materials and methods We retrospectively analyzed all patients over 70 years old with LC, treated with RT with or without chemotherapy (CT), in the radiotherapy department of the Instituto Português de Oncologia do Porto Francisco Gentil (IPOPFG), between January 2000 and December 2007. Results Three-year overall survival (OS) rate was 33.8%. Median progression free survival was 18.1 months. For patients treated with exclusive radical radiotherapy the 3-year OS rate was 51.5% and for patients treated with sequential and concurrent CTRT, 3-year survival rates were 44% and 25.4%, respectively. We did not find a statistical relationship between the presence of comorbidities and survival. Toxicity presented by the patients was not influenced by comorbidities and did not influence survival. Conclusion Our results allow us to conclude that elderly patients are likely to benefit from radical treatments. Chemo-radiotherapy seems to increase survival but should be used carefully in old patients outside clinical trials. Comorbidities did not seem to influence survival and toxicity of treatments, although larger studies are necessary to prove this. PMID:24376955

NMR structure determination of a synthetic analogue of bacillomycin Lc reveals the strategic role of L-Asn1 in the natural iturinic antibiotics

NASA Astrophysics Data System (ADS)

Volpon, Laurent; Tsan, Pascale; Majer, Zsuzsa; Vass, Elemer; Hollósi, Miklós; Noguéra, Valérie; Lancelin, Jean-Marc; Besson, Françoise

2007-08-01

Iturins are a group of antifungal produced by Bacillus subtilis. All are cyclic lipopeptides with seven α-amino acids of configuration LDDLLDL and one β-amino fatty acid. The bacillomycin L is a member of this family and its NMR structure was previously resolved using the sequence Asp-Tyr-Asn-Ser-Gln-Ser-Thr. In this work, we carefully examined the NMR spectra of this compound and detected an error in the sequence. In fact, Asp1 and Gln5 need to be changed into Asn1 and Glu5, which therefore makes it identical to bacillomycin Lc. As a consequence, it now appears that all iturinic peptides with antibiotic activity share the common β-amino fatty acid 8- L-Asn1- D-Tyr2- D-Asn3 sequence. To better understand the conformational influence of the acidic residue L-Asp1, present, for example in the inactive iturin C, the NMR structure of the synthetic analogue SCP [cyclo ( L-Asp1- D-Tyr2- D-Asn3- L-Ser4- L-Gln5- D-Ser6- L-Thr7-β-Ala8)] was determined and compared with bacillomycin Lc recalculated with the corrected sequence. In both cases, the conformers obtained were separated into two families of similar energy which essentially differ in the number and type of turns. A detailed analysis of both cyclopeptide structures is presented here. In addition, CD and FTIR spectra were performed and confirmed the conformational differences observed by NMR between both cyclopeptides.

Minimizing Back Exchange in the Hydrogen Exchange-Mass Spectrometry Experiment

NASA Astrophysics Data System (ADS)

Walters, Benjamin T.; Ricciuti, Alec; Mayne, Leland; Englander, S. Walter

2012-12-01

The addition of mass spectrometry (MS) analysis to the hydrogen exchange (HX) proteolytic fragmentation experiment extends powerful HX methodology to the study of large biologically important proteins. A persistent problem is the degradation of HX information due to back exchange of deuterium label during the fragmentation-separation process needed to prepare samples for MS measurement. This paper reports a systematic analysis of the factors that influence back exchange (solution pH, ionic strength, desolvation temperature, LC column interaction, flow rates, system volume). The many peptides exhibit a range of back exchange due to intrinsic amino acid HX rate differences. Accordingly, large back exchange leads to large variability in D-recovery from one residue to another as well as one peptide to another that cannot be corrected for by reference to any single peptide-level measurement. The usual effort to limit back exchange by limiting LC time provides little gain. Shortening the LC elution gradient by 3-fold only reduced back exchange by ~2 %, while sacrificing S/N and peptide count. An unexpected dependence of back exchange on ionic strength as well as pH suggests a strategy in which solution conditions are changed during sample preparation. Higher salt should be used in the first stage of sample preparation (proteolysis and trapping) and lower salt (<20 mM) and pH in the second stage before electrospray injection. Adjustment of these and other factors together with recent advances in peptide fragment detection yields hundreds of peptide fragments with D-label recovery of 90 % ± 5 %.

Analysis of β-N-methylamino-L-alanine (BMAA) in spirulina-containing supplements by liquid chromatography-tandem mass spectrometry.

PubMed

McCarron, Pearse; Logan, Alan C; Giddings, Sabrina D; Quilliam, Michael A

2014-01-01

Over the last decade the amino acid beta-N-methylamino-L-alanine (BMAA) has come under intense scrutiny. International laboratory and epidemiological research continues to support the hypothesis that environmental exposure to BMAA (e.g., through dietary practices, water supply) can promote the risk of various neurodegenerative diseases. A wide variety of cyanobacteria spp. have previously been reported to produce BMAA, with production levels dependent upon species, strain and environmental conditions. Since spirulina (Arthrospira spp.) is a member of the cyanobacteria phylum frequently consumed via dietary supplements, the presence of BMAA in such products may have public health implications. In the current work, we have analyzed ten spirulina-containing samples for the presence of BMAA; six pure spirulina samples from two separate raw materials suppliers, and four commercially-available multi-ingredient products containing 1.45 g of spirulina per 8.5 g serving. Because of controversy surrounding the measurement of BMAA, we have used two complementary liquid chromatography-tandem mass spectrometry (LC-MS/MS) methods: one based on reversed phase LC (RPLC) with derivatization and the other based on hydrophilic interaction LC (HILIC). Potential matrix effects were corrected for by internal standardization using a stable isotope labeled BMAA standard. BMAA was not detected at low limits of detection (80 ng/g dry weight) in any of these product samples. Although these results are reassuring, BMAA analyses should be conducted on a wider sample selection and, perhaps, as part of ongoing spirulina production quality control testing and specifications.

Structural And Biochemical Studies of Botulinum Neurotoxin Serotype C1 Light Chain Protease: Implications for Dual Substrate Specificity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jin, R.; Sikorra, S.; Stegmann, C.M.

2009-06-01

Clostridial neurotoxins are the causative agents of the neuroparalytic disease botulism and tetanus. They block neurotransmitter release through specific proteolysis of one of the three soluble N-ethylmaleimide-sensitive-factor attachment protein receptors (SNAREs) SNAP-25, syntaxin, and synaptobrevin, which constitute part of the synaptic vesicle fusion machinery. The catalytic component of the clostridial neurotoxins is their light chain (LC), a Zn2+ endopeptidase. There are seven structurally and functionally related botulinum neurotoxins (BoNTs), termed serotype A to G, and tetanus neurotoxin (TeNT). Each of them exhibits unique specificity for their target SNAREs and peptide bond(s) they cleave. The mechanisms of action for substrate recognitionmore » and target cleavage are largely unknown. Here, we report structural and biochemical studies of BoNT/C1-LC, which is unique among BoNTs in that it exhibits dual specificity toward both syntaxin and SNAP-25. A distinct pocket (S1') near the active site likely achieves the correct register for the cleavage site by only allowing Ala as the P1' residue for both SNAP-25 and syntaxin. Mutations of this SNAP-25 residue dramatically reduce enzymatic activity. The remote a-exosite that was previously identified in the complex of BoNT/A-LC and SNAP-25 is structurally conserved in BoNT/C1. However, mutagenesis experiments show that the a-exosite of BoNT/C1 plays a less stringent role in substrate discrimination in comparison to that of BoNT/A, which could account for its dual substrate specificity.« less

Identification and accurate quantification of structurally related peptide impurities in synthetic human C-peptide by liquid chromatography-high resolution mass spectrometry.

PubMed

Li, Ming; Josephs, Ralf D; Daireaux, Adeline; Choteau, Tiphaine; Westwood, Steven; Wielgosz, Robert I; Li, Hongmei

2018-06-04

Peptides are an increasingly important group of biomarkers and pharmaceuticals. The accurate purity characterization of peptide calibrators is critical for the development of reference measurement systems for laboratory medicine and quality control of pharmaceuticals. The peptides used for these purposes are increasingly produced through peptide synthesis. Various approaches (for example mass balance, amino acid analysis, qNMR, and nitrogen determination) can be applied to accurately value assign the purity of peptide calibrators. However, all purity assessment approaches require a correction for structurally related peptide impurities in order to avoid biases. Liquid chromatography coupled to high resolution mass spectrometry (LC-hrMS) has become the key technique for the identification and accurate quantification of structurally related peptide impurities in intact peptide calibrator materials. In this study, LC-hrMS-based methods were developed and validated in-house for the identification and quantification of structurally related peptide impurities in a synthetic human C-peptide (hCP) material, which served as a study material for an international comparison looking at the competencies of laboratories to perform peptide purity mass fraction assignments. More than 65 impurities were identified, confirmed, and accurately quantified by using LC-hrMS. The total mass fraction of all structurally related peptide impurities in the hCP study material was estimated to be 83.3 mg/g with an associated expanded uncertainty of 3.0 mg/g (k = 2). The calibration hierarchy concept used for the quantification of individual impurities is described in detail. Graphical abstract ᅟ.

Asteroseismic modelling of solar-type stars: internal systematics from input physics and surface correction methods

NASA Astrophysics Data System (ADS)

Nsamba, B.; Campante, T. L.; Monteiro, M. J. P. F. G.; Cunha, M. S.; Rendle, B. M.; Reese, D. R.; Verma, K.

2018-04-01

Asteroseismic forward modelling techniques are being used to determine fundamental properties (e.g. mass, radius, and age) of solar-type stars. The need to take into account all possible sources of error is of paramount importance towards a robust determination of stellar properties. We present a study of 34 solar-type stars for which high signal-to-noise asteroseismic data is available from multi-year Kepler photometry. We explore the internal systematics on the stellar properties, that is, associated with the uncertainty in the input physics used to construct the stellar models. In particular, we explore the systematics arising from: (i) the inclusion of the diffusion of helium and heavy elements; and (ii) the uncertainty in solar metallicity mixture. We also assess the systematics arising from (iii) different surface correction methods used in optimisation/fitting procedures. The systematics arising from comparing results of models with and without diffusion are found to be 0.5%, 0.8%, 2.1%, and 16% in mean density, radius, mass, and age, respectively. The internal systematics in age are significantly larger than the statistical uncertainties. We find the internal systematics resulting from the uncertainty in solar metallicity mixture to be 0.7% in mean density, 0.5% in radius, 1.4% in mass, and 6.7% in age. The surface correction method by Sonoi et al. and Ball & Gizon's two-term correction produce the lowest internal systematics among the different correction methods, namely, ˜1%, ˜1%, ˜2%, and ˜8% in mean density, radius, mass, and age, respectively. Stellar masses obtained using the surface correction methods by Kjeldsen et al. and Ball & Gizon's one-term correction are systematically higher than those obtained using frequency ratios.

Vision 20/20: Magnetic resonance imaging-guided attenuation correction in PET/MRI: Challenges, solutions, and opportunities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mehranian, Abolfazl; Arabi, Hossein; Zaidi, Habib, E-mail: habib.zaidi@hcuge.ch

Attenuation correction is an essential component of the long chain of data correction techniques required to achieve the full potential of quantitative positron emission tomography (PET) imaging. The development of combined PET/magnetic resonance imaging (MRI) systems mandated the widespread interest in developing novel strategies for deriving accurate attenuation maps with the aim to improve the quantitative accuracy of these emerging hybrid imaging systems. The attenuation map in PET/MRI should ideally be derived from anatomical MR images; however, MRI intensities reflect proton density and relaxation time properties of biological tissues rather than their electron density and photon attenuation properties. Therefore, inmore » contrast to PET/computed tomography, there is a lack of standardized global mapping between the intensities of MRI signal and linear attenuation coefficients at 511 keV. Moreover, in standard MRI sequences, bones and lung tissues do not produce measurable signals owing to their low proton density and short transverse relaxation times. MR images are also inevitably subject to artifacts that degrade their quality, thus compromising their applicability for the task of attenuation correction in PET/MRI. MRI-guided attenuation correction strategies can be classified in three broad categories: (i) segmentation-based approaches, (ii) atlas-registration and machine learning methods, and (iii) emission/transmission-based approaches. This paper summarizes past and current state-of-the-art developments and latest advances in PET/MRI attenuation correction. The advantages and drawbacks of each approach for addressing the challenges of MR-based attenuation correction are comprehensively described. The opportunities brought by both MRI and PET imaging modalities for deriving accurate attenuation maps and improving PET quantification will be elaborated. Future prospects and potential clinical applications of these techniques and their integration in commercial systems will also be discussed.« less

Vision 20/20: Magnetic resonance imaging-guided attenuation correction in PET/MRI: Challenges, solutions, and opportunities.

PubMed

Mehranian, Abolfazl; Arabi, Hossein; Zaidi, Habib

2016-03-01

Attenuation correction is an essential component of the long chain of data correction techniques required to achieve the full potential of quantitative positron emission tomography (PET) imaging. The development of combined PET/magnetic resonance imaging (MRI) systems mandated the widespread interest in developing novel strategies for deriving accurate attenuation maps with the aim to improve the quantitative accuracy of these emerging hybrid imaging systems. The attenuation map in PET/MRI should ideally be derived from anatomical MR images; however, MRI intensities reflect proton density and relaxation time properties of biological tissues rather than their electron density and photon attenuation properties. Therefore, in contrast to PET/computed tomography, there is a lack of standardized global mapping between the intensities of MRI signal and linear attenuation coefficients at 511 keV. Moreover, in standard MRI sequences, bones and lung tissues do not produce measurable signals owing to their low proton density and short transverse relaxation times. MR images are also inevitably subject to artifacts that degrade their quality, thus compromising their applicability for the task of attenuation correction in PET/MRI. MRI-guided attenuation correction strategies can be classified in three broad categories: (i) segmentation-based approaches, (ii) atlas-registration and machine learning methods, and (iii) emission/transmission-based approaches. This paper summarizes past and current state-of-the-art developments and latest advances in PET/MRI attenuation correction. The advantages and drawbacks of each approach for addressing the challenges of MR-based attenuation correction are comprehensively described. The opportunities brought by both MRI and PET imaging modalities for deriving accurate attenuation maps and improving PET quantification will be elaborated. Future prospects and potential clinical applications of these techniques and their integration in commercial systems will also be discussed.

Perturbation theory corrections to the two-particle reduced density matrix variational method.

PubMed

Juhasz, Tamas; Mazziotti, David A

2004-07-15

In the variational 2-particle-reduced-density-matrix (2-RDM) method, the ground-state energy is minimized with respect to the 2-particle reduced density matrix, constrained by N-representability conditions. Consider the N-electron Hamiltonian H(lambda) as a function of the parameter lambda where we recover the Fock Hamiltonian at lambda=0 and we recover the fully correlated Hamiltonian at lambda=1. We explore using the accuracy of perturbation theory at small lambda to correct the 2-RDM variational energies at lambda=1 where the Hamiltonian represents correlated atoms and molecules. A key assumption in the correction is that the 2-RDM method will capture a fairly constant percentage of the correlation energy for lambda in (0,1] because the nonperturbative 2-RDM approach depends more significantly upon the nature rather than the strength of the two-body Hamiltonian interaction. For a variety of molecules we observe that this correction improves the 2-RDM energies in the equilibrium bonding region, while the 2-RDM energies at stretched or nearly dissociated geometries, already highly accurate, are not significantly changed. At equilibrium geometries the corrected 2-RDM energies are similar in accuracy to those from coupled-cluster singles and doubles (CCSD), but at nonequilibrium geometries the 2-RDM energies are often dramatically more accurate as shown in the bond stretching and dissociation data for water and nitrogen. (c) 2004 American Institute of Physics.

Combining a Deconvolution and a Universal Library Search Algorithm for the Nontarget Analysis of Data-Independent Acquisition Mode Liquid Chromatography-High-Resolution Mass Spectrometry Results.

PubMed

Samanipour, Saer; Reid, Malcolm J; Bæk, Kine; Thomas, Kevin V

2018-04-17

Nontarget analysis is considered one of the most comprehensive tools for the identification of unknown compounds in a complex sample analyzed via liquid chromatography coupled to high-resolution mass spectrometry (LC-HRMS). Due to the complexity of the data generated via LC-HRMS, the data-dependent acquisition mode, which produces the MS 2 spectra of a limited number of the precursor ions, has been one of the most common approaches used during nontarget screening. However, data-independent acquisition mode produces highly complex spectra that require proper deconvolution and library search algorithms. We have developed a deconvolution algorithm and a universal library search algorithm (ULSA) for the analysis of complex spectra generated via data-independent acquisition. These algorithms were validated and tested using both semisynthetic and real environmental data. A total of 6000 randomly selected spectra from MassBank were introduced across the total ion chromatograms of 15 sludge extracts at three levels of background complexity for the validation of the algorithms via semisynthetic data. The deconvolution algorithm successfully extracted more than 60% of the added ions in the analytical signal for 95% of processed spectra (i.e., 3 complexity levels multiplied by 6000 spectra). The ULSA ranked the correct spectra among the top three for more than 95% of cases. We further tested the algorithms with 5 wastewater effluent extracts for 59 artificial unknown analytes (i.e., their presence or absence was confirmed via target analysis). These algorithms did not produce any cases of false identifications while correctly identifying ∼70% of the total inquiries. The implications, capabilities, and the limitations of both algorithms are further discussed.

The RPA Atomization Energy Puzzle.

PubMed

Ruzsinszky, Adrienn; Perdew, John P; Csonka, Gábor I

2010-01-12

There is current interest in the random phase approximation (RPA), a "fifth-rung" density functional for the exchange-correlation energy. RPA has full exact exchange and constructs the correlation with the help of the unoccupied Kohn-Sham orbitals. In many cases (uniform electron gas, jellium surface, and free atom), the correction to RPA is a short-ranged effect that is captured by a local spin density approximation (LSDA) or a generalized gradient approximation (GGA). Nonempirical density functionals for the correction to RPA were constructed earlier at the LSDA and GGA levels (RPA+), but they are constructed here at the fully nonlocal level (RPA++), using the van der Waals density functional (vdW-DF) of Langreth, Lundqvist, and collaborators. While they make important and helpful corrections to RPA total and ionization energies of free atoms, they correct the RPA atomization energies of molecules by only about 1 kcal/mol. Thus, it is puzzling that RPA atomization energies are, on average, about 10 kcal/mol lower than those of accurate values from experiment. We find here that a hybrid of 50% Perdew-Burke-Ernzerhof GGA with 50% RPA+ yields atomization energies much more accurate than either one does alone. This suggests a solution to the puzzle: While the proper correction to RPA is short-ranged in some systems, its contribution to the correlation hole can spread out in a molecule with multiple atomic centers, canceling part of the spread of the exact exchange hole (more so than in RPA or RPA+), making the true exchange-correlation hole more localized than in RPA or RPA+. This effect is not captured even by the vdW-DF nonlocality, but it requires the different kind of full nonlocality present in a hybrid functional.

Air density dependence of the soft X-ray PTW 34013 ionization chamber.

PubMed

Torres Del Río, Julia; Forastero, Cristina; Tornero-López, Ana M; López, Jesús J; Guirado, Damián; Perez-Calatayud, José; Lallena, Antonio M

2018-02-01

We studied the dependence on air density of the response of the PTW 34013 ionization chamber, recently upgraded for dosimetry control of low energy X-ray beams. Measurements were performed by changing the pressure conditions inside a pressure chamber. The behavior of the measurements against the air density inside this chamber was analyzed. X-ray beams generated with 50, 70, 100, 150 and 200 kVp and the two electrometer polarities were considered. For all beams studied, measurements corrected with the conventional temperature and pressure factor showed a residual dependence on the air density that was described with a linear function of the air density. For the 50 and 70 kVp beams, corrected measurements remained ∼1% smaller than the value found at standard pressure/temperature conditions, for both electrometer polarities and for the air density range typical in clinical conditions. For air densities smaller than the standard one, measurements found for 100, 150 and 200 kVp beams were below or above the value found at standard pressure and temperature when the negative or positive electrometer polarities were used, respectively. The differences with the measurements at standard conditions were less than 1% for the 100 kVp beam and below 4% for the other two beams. The PTW 34013 ionization chamber showed a dependence on the air density that is not properly described with the usual temperature and pressure correction factor. This residual dependence is negligible for low energy beams, for which this chamber is recommended, but is more substantial for beams with energy above 80 kVp. Copyright © 2018 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

In situ preparation of multilayer coated capillary column with HKUST-1 for separation of neutral small organic molecules by open tubular capillary electrochromatography.

PubMed

Xu, Yin-Yin; Lv, Wen-Juan; Ren, Cui-Ling; Niu, Xiao-Ying; Chen, Hong-Li; Chen, Xing-Guo

2018-01-12

The popularity of novel nanoparticles coated capillary column has aroused widespread attention of researchers. Metal organic frameworks (MOFs) with special structure and chemical properties have received great interest in separation sciences. This work presents the investigation of HKUST-1 (Hong Kong University of Science and Technology-1, called Cu 3 (BTC) 2 or MOF-199) nanoparticles as a new type of coating material for capillary electrochromatography. For the first time, three layers coating (3-LC), five layers coating (5-LC), ten layers coating (10-LC), fifteen layers coating (15-LC), twenty layers coating(20-LC) and twenty-five layers coating (25-LC) capillary columns coated with HKUST-1 nanoparticles were synthesized by covalent bond with in situ, layer-by-layer self-assembly approach. The results of scanning electron microscopy (SEM), X-ray diffraction (XRD) and plasma atomic emission spectrometry (ICP-AES) indicated that HKUST-1 was successfully grafted on the inner wall of the capillary. The separating performances of 3-LC, 5-LC, 10-LC, 15-LC, 20-LC and 25-LC open tubular (OT) capillary columns were studied with some neutral small organic molecules. The results indicated that the neutral small organic molecules were separated successfully with 10-LC, 15-LC and 20-LC OT capillary columns because of the size selectivity of lattice aperture and hydrophobicity of organic ligands. In addition, 10-LC and 15-LC OT capillary columns showed better performance for the separation of certain phenolic compounds. Furthermore, 10-LC, 15-LC and 20-LC OT capillary columns exhibited good intra-day repeatability with the relative standard deviations (RSDs; %) of migration time and peak areas lying in the range of 0.3-1.2% and 0.5-4.2%, respectively. For inter-day reproducibility, the RSDs of the three OT capillary columns were found to be lying in the range of 0.3-5.5% and 0.3-4.5% for migration time and peak area, respectively. The RSDs of retention times for column-to-column for three batches of 10-LC, 15-LC and 20-LC OT capillary columns were in the range from 2.3% to 7.2%. Moreover, the fabricated 10-LC, 15-LC and 20-LC OT capillary columns exhibited good repeatability and stability for separation, which could be used successively for more than 120 runs with no observable changes on the separation efficiency. Copyright © 2017 Elsevier B.V. All rights reserved.

Long-range analysis of density fitting in extended systems

NASA Astrophysics Data System (ADS)

Varga, Scarontefan

Density fitting scheme is analyzed for the Coulomb problem in extended systems from the correctness of long-range behavior point of view. We show that for the correct cancellation of divergent long-range Coulomb terms it is crucial for the density fitting scheme to reproduce the overlap matrix exactly. It is demonstrated that from all possible fitting metric choices the Coulomb metric is the only one which inherently preserves the overlap matrix for infinite systems with translational periodicity. Moreover, we show that by a small additional effort any non-Coulomb metric fit can be made overlap-preserving as well. The problem is analyzed for both ordinary and Poisson basis set choices.

Spectral functions with the density matrix renormalization group: Krylov-space approach for correction vectors

DOE Office of Scientific and Technical Information (OSTI.GOV)

None, None

Frequency-dependent correlations, such as the spectral function and the dynamical structure factor, help illustrate condensed matter experiments. Within the density matrix renormalization group (DMRG) framework, an accurate method for calculating spectral functions directly in frequency is the correction-vector method. The correction vector can be computed by solving a linear equation or by minimizing a functional. Our paper proposes an alternative to calculate the correction vector: to use the Krylov-space approach. This paper also studies the accuracy and performance of the Krylov-space approach, when applied to the Heisenberg, the t-J, and the Hubbard models. The cases we studied indicate that themore » Krylov-space approach can be more accurate and efficient than the conjugate gradient, and that the error of the former integrates best when a Krylov-space decomposition is also used for ground state DMRG.« less

Fast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections.

PubMed

Sergiievskyi, Volodymyr P; Jeanmairet, Guillaume; Levesque, Maximilien; Borgis, Daniel

2014-06-05

Molecular density functional theory (MDFT) offers an efficient implicit-solvent method to estimate molecule solvation free-energies, whereas conserving a fully molecular representation of the solvent. Even within a second-order approximation for the free-energy functional, the so-called homogeneous reference fluid approximation, we show that the hydration free-energies computed for a data set of 500 organic compounds are of similar quality as those obtained from molecular dynamics free-energy perturbation simulations, with a computer cost reduced by 2-3 orders of magnitude. This requires to introduce the proper partial volume correction to transform the results from the grand canonical to the isobaric-isotherm ensemble that is pertinent to experiments. We show that this correction can be extended to 3D-RISM calculations, giving a sound theoretical justification to empirical partial molar volume corrections that have been proposed recently.

Spectral functions with the density matrix renormalization group: Krylov-space approach for correction vectors

DOE PAGES

None, None

2016-11-21

Frequency-dependent correlations, such as the spectral function and the dynamical structure factor, help illustrate condensed matter experiments. Within the density matrix renormalization group (DMRG) framework, an accurate method for calculating spectral functions directly in frequency is the correction-vector method. The correction vector can be computed by solving a linear equation or by minimizing a functional. Our paper proposes an alternative to calculate the correction vector: to use the Krylov-space approach. This paper also studies the accuracy and performance of the Krylov-space approach, when applied to the Heisenberg, the t-J, and the Hubbard models. The cases we studied indicate that themore » Krylov-space approach can be more accurate and efficient than the conjugate gradient, and that the error of the former integrates best when a Krylov-space decomposition is also used for ground state DMRG.« less

Systematic approach for simultaneously correcting the band-gap and p - d separation errors of common cation III-V or II-VI binaries in density functional theory calculations within a local density approximation

DOE PAGES

Wang, Jianwei; Zhang, Yong; Wang, Lin-Wang

2015-07-31

We propose a systematic approach that can empirically correct three major errors typically found in a density functional theory (DFT) calculation within the local density approximation (LDA) simultaneously for a set of common cation binary semiconductors, such as III-V compounds, (Ga or In)X with X = N,P,As,Sb, and II-VI compounds, (Zn or Cd)X, with X = O,S,Se,Te. By correcting (1) the binary band gaps at high-symmetry points , L, X, (2) the separation of p-and d-orbital-derived valence bands, and (3) conduction band effective masses to experimental values and doing so simultaneously for common cation binaries, the resulting DFT-LDA-based quasi-first-principles methodmore » can be used to predict the electronic structure of complex materials involving multiple binaries with comparable accuracy but much less computational cost than a GW level theory. This approach provides an efficient way to evaluate the electronic structures and other material properties of complex systems, much needed for material discovery and design.« less

Systematic approach for simultaneously correcting the band-gap and p -d separation errors of common cation III-V or II-VI binaries in density functional theory calculations within a local density approximation

NASA Astrophysics Data System (ADS)

Wang, Jianwei; Zhang, Yong; Wang, Lin-Wang

2015-07-01

We propose a systematic approach that can empirically correct three major errors typically found in a density functional theory (DFT) calculation within the local density approximation (LDA) simultaneously for a set of common cation binary semiconductors, such as III-V compounds, (Ga or In)X with X =N ,P ,As ,Sb , and II-VI compounds, (Zn or Cd)X , with X =O ,S ,Se ,Te . By correcting (1) the binary band gaps at high-symmetry points Γ , L , X , (2) the separation of p -and d -orbital-derived valence bands, and (3) conduction band effective masses to experimental values and doing so simultaneously for common cation binaries, the resulting DFT-LDA-based quasi-first-principles method can be used to predict the electronic structure of complex materials involving multiple binaries with comparable accuracy but much less computational cost than a GW level theory. This approach provides an efficient way to evaluate the electronic structures and other material properties of complex systems, much needed for material discovery and design.

Thomas-Fermi model electron density with correct boundary conditions: Application to atoms and ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Patil, S.H.

1999-01-01

The author proposes an electron density in atoms and ions, which has the Thomas-Fermi-Dirac form in the intermediate region of r, satisfies the Kato condition for small r, and has the correct asymptotic behavior at large values of r, where r is the distance from the nucleus. He also analyzes the perturbation in the density produced by multipolar fields. He uses these densities in the Poisson equation to deduce average values of r{sup m}, multipolar polarizabilities, and dispersion coefficients of atoms and ions. The predictions are in good agreement with experimental and other theoretical values, generally within about 20%. Hemore » tabulates here the coefficient A in the asymptotic density; radial expectation values (r{sup m}) for m = 2, 4, 6; multipolar polarizabilities {alpha}{sub 1}, {alpha}{sub 2}, {alpha}{sub 3}; expectation values {l_angle}r{sup 0}{r_angle} and {l_angle}r{sup 2}{r_angle} of the asymptotic electron density; and the van der Waals coefficient C{sub 6} for atoms and ions with 2 {le} Z {le} 92. Many of the results, particularly the multipolar polarizabilities and the higher order dispersion coefficients, are the only ones available in the literature. The variation of these properties also provides interesting insight into the shell structure of atoms and ions. Overall, the Thomas-Fermi-Dirac model with the correct boundary conditions provides a good global description of atoms and ions.« less

Comparison of low density and high density pedicle screw instrumentation in Lenke 1 adolescent idiopathic scoliosis.

PubMed

Shen, Mingkui; Jiang, Honghui; Luo, Ming; Wang, Wengang; Li, Ning; Wang, Lulu; Xia, Lei

2017-08-02

The correlation between implant density and deformity correction has not yet led to a precise conclusion in adolescent idiopathic scoliosis (AIS). The aim of this study was to evaluate the effects of low density (LD) and high density (HD) pedicle screw instrumentation in terms of the clinical, radiological and Scoliosis Research Society (SRS)-22 outcomes in Lenke 1 AIS. We retrospectively reviewed 62 consecutive Lenke 1 AIS patients who underwent posterior spinal arthrodesis using all-pedicle screw instrumentation with a minimum follow-up of 24 months. The implant density was defined as the number of screws per spinal level fused. Patients were then divided into two groups according to the average implant density for the entire study. The LD group (n = 28) had fewer than 1.61 screws per level, while the HD group (n = 34) had more than 1.61 screws per level. The radiographs were analysed preoperatively, postoperatively and at final follow-up. The perioperative and SRS-22 outcomes were also assessed. Independent sample t tests were used between the two groups. Comparisons between the two groups showed no significant differences in the correction of the main thoracic curve and thoracic kyphosis, blood transfusion, hospital stay, and SRS-22 scores. Compared with the HD group, there was a decreased operating time (278.4 vs. 331.0 min, p = 0.004) and decreased blood loss (823.6 vs. 1010.9 ml, p = 0.048), pedicle screws needed (15.1 vs. 19.6, p < 0.001), and implant costs ($10,191.0 vs. $13,577.3, p = 0.003) in the LD group. Both low density and high density pedicle screw instrumentation achieved satisfactory deformity correction in Lenke 1 AIS patients. However, the operating time and blood loss were reduced, and the implant costs were decreased with the use of low screw density constructs.

Catalytic Properties of Botulinum Neurotoxins Subtypes A3 and A4

PubMed Central

Henkel, James S.; Jacobson, Mark; Tepp, William; Pier, Christina; Johnson, Eric A.; Barbieri, Joseph T.

2009-01-01

Botulinum toxins (BoNT) are zinc proteases (serotypes A-G) which cause flaccid paralysis through the cleavage of SNARE proteins within motor neurons. BoNT/A was originally organized into two subtypes: BoNT/A1 and BoNT/A2, which are ~ 95 % homologous and possess similar catalytic activities. Subsequently, two additional subtypes were identified; BoNT/A3 (Loch Maree), and BoNT/A4 (657Ba), which have 81 and 88% homology with BoNT/A1, respectively. Alignment studies predicted that BoNT/A3 and BoNT/A4 were sufficiently different to BoNT/A1 to affect SNAP25 binding and cleavage. Recombinant Light Chain (LC) of BoNT/A3 (LC/A3) and BoNT/A4 (LC/A4) were subjected to biochemical analysis. LC/A3 cleaved SNAP25 at 50% the rate of LC/A1, but cleaved SNAPtide® at a faster rate than LC/A1, while LC/A4 cleaved SNAP25 and SNAPtide® at slower rates than LC/A1. LC/A3 and LC/A4 had similar Kms for SNAP25 relative to LC/A1, while the kcat for LC/A4 was 10- fold slower than LC/A1, suggesting a defect in substrate cleavage. Neither LC/A3 nor LC/A4 possessed autocatalytic activity, a property of LC/A1 and LC/A2. Thus, the four subtypes of BoNT/A bind SNAP25 with similar affinity but have different catalytic capacities for SNAP25 cleavage, SNAPtide® cleavage, and autocatalysis. The catalytic properties identified among the subtypes of LC/A may influence strategies for the development of small molecule- or peptide- inhibitors as therapies against botulism. PMID:19256469

Nanoliposomes protect against AL amyloid light chain protein-induced endothelial injury.

PubMed

Truran, Seth; Weissig, Volkmar; Ramirez-Alvarado, Marina; Franco, Daniel A; Burciu, Camelia; Georges, Joseph; Murarka, Shishir; Okoth, Winter A; Schwab, Sara; Hari, Parameswaran; Migrino, Raymond Q

2014-03-01

A newly-recognized pathogenic mechanism underlying light chain amyloidosis (AL) involves endothelial dysfunction and cell injury caused by misfolded light chain proteins (LC). Nanoliposomes (NL) are artificial phospholipid vesicles that could attach to misfolded proteins and reduce tissue injury. To test whether co-treatment with NL reduces LC-induced endothelial dysfunction and cell death. Abdominal subcutaneous adipose arterioles from 14 non-AL subjects were cannulated; dilator response to acetylcholine and papaverine were measured at baseline and following 1-hour exposure to LC (20 µg/mL, 2 purified from AL subjects' urine, 1 from human recombinant LC [AL-09]) ± NL (phosphatidylcholine/cholesterol/phosphatidic acid 70/25/5 molar ratio) or NL alone. Human aortic artery endothelial cells (HAEC) were exposed to Oregon Green-labeled LC ± NL for 24 hours and intracellular LC and apoptosis (Hoechst stain) were measured. Circular dichroism spectroscopy was performed on AL-09 LC ± NL to follow changes in secondary structure and protein thermal stability. LC caused impaired dilation to acetylcholine that was restored by NL (control - 94.0 ± 1.8%, LC - 65.0 ± 7.1%, LC + NL - 95.3 ± 1.8%, p ≤ 0.001 LC versus control or LC + NL). NL protection was inhibited by L-NG-nitroarginine methyl ester. NL increased the beta sheet structure of LC, reduced endothelial cell internalization of LC and protected against LC-induced endothelial cell death. LC induced human adipose arteriole endothelial dysfunction and endothelial cell death, which were reversed by co-treatment with NL. This protection may partly be due to enhancing LC protein structure and reducing LC internalization. Nanoliposomes represent a promising new class of agents to ameliorate tissue injury from protein misfolding diseases such as AL.

Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(1 1 1)

NASA Astrophysics Data System (ADS)

Schiavo, Eduardo; Muñoz-García, Ana B.; Barone, Vincenzo; Vittadini, Andrea; Casarin, Maurizio; Forrer, Daniel; Pavone, Michele

2018-02-01

Common local and semi-local density functionals poorly describe the molecular physisorption on metal surfaces due to the lack of dispersion interactions. In the last decade, several correction schemes have been proposed to amend this fundamental flaw of Density Functional Theory. Using the prototypical case of aromatic molecules adsorbed on Ag(1 1 1), we discuss the accuracy of different dispersion-correction methods and present a reparameterization strategy for the simple and effective DFT-D2. For the adsorption of different aromatic systems on the same metallic substrate, good results at feasible computational costs are achieved by means of a fitting procedure against MP2 data.

Studies of the Solar Radiations' Influence About Geomembranes Used in Ecological Landfill

NASA Astrophysics Data System (ADS)

Vasiluta, Petre; Cofaru, Ileana Ioana; Cofaru, Nicolae Florin; Popa, Dragos Laurentiu

2017-12-01

The study shown in this paper presents the behavior of geomembranes used at the ecological landfills. The influences of the solar radiations has a great importance regarding the correct mounting of the geomembranes. The mathematical model developed for the determination anytime and anywhere in the world for the next values and parameters: apparent solar time, solar declination, solar altitude, solar azimuth and incidence angle, zone angle, angle of sun elevation, solar declination, solar constant, solar flux density, diffuse solar radiation, global radiation, soil albedo, total radiant flux density and relational links of these values. The results of this model was used for creations an AutoCAD subroutines useful for choosing the correct time for correct mounting anywhere of the geomembranes

Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hahn, T., E-mail: torsten.hahn@physik.tu-freiberg.de; Liebing, S.; Kortus, J.

2015-12-14

The correction of the self-interaction error that is inherent to all standard density functional theory calculations is an object of increasing interest. In this article, we apply the very recently developed Fermi-orbital based approach for the self-interaction correction [M. R. Pederson et al., J. Chem. Phys. 140, 121103 (2014) and M. R. Pederson, J. Chem. Phys. 142, 064112 (2015)] to a set of different molecular systems. Our study covers systems ranging from simple diatomic to large organic molecules. We focus our analysis on the direct estimation of the ionization potential from orbital eigenvalues. Further, we show that the Fermi orbitalmore » positions in structurally similar molecules appear to be transferable.« less

LC-MS/MS signal suppression effects in the analysis of pesticides in complex environmental matrices.

PubMed

Choi, B K; Hercules, D M; Gusev, A I

2001-02-01

The application of LC separation and mobile phase additives in addressing LC-MS/MS matrix signal suppression effects for the analysis of pesticides in a complex environmental matrix was investigated. It was shown that signal suppression is most significant for analytes eluting early in the LC-MS analysis. Introduction of different buffers (e.g. ammonium formate, ammonium hydroxide, formic acid) into the LC mobile phase was effective in improving signal correlation between the matrix and standard samples. The signal improvement is dependent on buffer concentration as well as LC separation of the matrix components. The application of LC separation alone was not effective in addressing suppression effects when characterizing complex matrix samples. Overloading of the LC column by matrix components was found to significantly contribute to analyte-matrix co-elution and suppression of signal. This signal suppression effect can be efficiently compensated by 2D LC (LC-LC) separation techniques. The effectiveness of buffers and LC separation in improving signal correlation between standard and matrix samples is discussed.

Using Micropatterned Lipid Bilayer Arrays to Measure the Effect of Membrane Composition on Merocyanine 540 Binding

PubMed Central

Smith, Kathryn A.; Conboy, John C.

2011-01-01

The lipophilic dye merocyanine 540 (MC540) was used to model small molecule-membrane interactions using micropatterned lipid bilayer arrays (MLBAs) prepared using a 3D Continuous Flow Microspotter (CFM). Fluorescence microscopy was used to monitor MC540 binding to fifteen different bilayer compositions simultaneously. MC540 fluorescence was two times greater for bilayers composed of liquid-crystalline (l.c.) phase lipids (1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC), 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC), 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine (SOPC), and 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC)) compared to bilayers in the gel phase (1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) and 1,2-distearoyl-sn-glycero-3-phosphocholine (DSPC)). The effect cholesterol (CHO) had on MC540 binding to the membrane was found to be dependent on the lipid component; cholesterol decreased MC540 bindingin DMPC, DPPC and DSPC bilayers while having little to no effect on the remaining l.c. phase lipids. MC540 fluorescence was also lowered when 1,2-dioleoyl-sn-glycero-3-phospho-L-serine (sodium salt) (DOPS) was incorporated into DOPC bilayers. The increase in the surface charge density appears to decrease the occurrence of highly fluorescent monomers and increase the formation of weakly fluorescent dimers via electrostatic repulsion. This paper demonstrates that MLBAs are a useful tool for preparing high density reproducible bilayer arrays to study small molecule-membrane interactions in a high-throughput manner. PMID:21376014

A new correction method serving to eliminate the parabola effect of flatbed scanners used in radiochromic film dosimetry.

PubMed

Poppinga, D; Schoenfeld, A A; Doerner, K J; Blanck, O; Harder, D; Poppe, B

2014-02-01

The purpose of this study is the correction of the lateral scanner artifact, i.e., the effect that, on a large homogeneously exposed EBT3 film, a flatbed scanner measures different optical densities at different positions along the x axis, the axis parallel to the elongated light source. At constant dose, the measured optical density profiles along this axis have a parabolic shape with significant dose dependent curvature. Therefore, the effect is shortly called the parabola effect. The objective of the algorithm developed in this study is to correct for the parabola effect. Any optical density measured at given position x is transformed into the equivalent optical density c at the apex of the parabola and then converted into the corresponding dose via the calibration of c versus dose. For the present study EBT3 films and an Epson 10000XL scanner including transparency unit were used for the analysis of the parabola effect. The films were irradiated with 6 MV photons from an Elekta Synergy accelerator in a RW3 slab phantom. In order to quantify the effect, ten film pieces with doses graded from 0 to 20.9 Gy were sequentially scanned at eight positions along the x axis and at six positions along the z axis (the movement direction of the light source) both for the portrait and landscape film orientations. In order to test the effectiveness of the new correction algorithm, the dose profiles of an open square field and an IMRT plan were measured by EBT3 films and compared with ionization chamber and ionization chamber array measurement. The parabola effect has been numerically studied over the whole measuring field of the Epson 10000XL scanner for doses up to 20.9 Gy and for both film orientations. The presented algorithm transforms any optical density at position x into the equivalent optical density that would be measured at the same dose at the apex of the parabola. This correction method has been validated up to doses of 5.2 Gy all over the scanner bed with 2D dose distributions of an open square photon field and an IMRT distribution. The algorithm presented in this study quantifies and corrects the parabola effect of EBT3 films scanned in commonly used commercial flatbed scanners at doses up to 5.2 Gy. It is easy to implement, and no additional work steps are necessary in daily routine film dosimetry.

Photodynamic therapy with decacationic [60]fullerene monoadducts: effect of a light absorbing electron-donor antenna and micellar formulation.

PubMed

Yin, Rui; Wang, Min; Huang, Ying-Ying; Huang, Huang-Chiao; Avci, Pinar; Chiang, Long Y; Hamblin, Michael R

2014-05-01

We report the synthesis and anticancer photodynamic properties of two new decacationic fullerene (LC14) and red light-harvesting antenna-fullerene conjugated monoadduct (LC15) derivatives. The antenna of LC15 was attached covalently to C60>with distance of only <3.0 Ǻ to facilitate ultrafast intramolecular photoinduced-electron-transfer (for type-I photochemistry) and photon absorption at longer wavelengths. Because LC15 was hydrophobic we compared formulation in Cremophor EL micelles with direct dilution from dimethylacetamide. LC14 produced more (1)O2 than LC15, while LC15 produced much more HO·than LC14 as measured by specific fluorescent probes. When delivered by DMA, LC14 killed more HeLa cells than LC15 when excited by UVA light, while LC15 killed more cells when excited by white light consistent with the antenna effect. However LC15 was more effective than LC14 when delivered by micelles regardless of the excitation light. Micellar delivery produced earlier apoptosis and damage to the endoplasmic reticulum as well as to lysosomes and mitochondria. This team of authors report the synthesis and the photodynamic properties of two new derivatives for cancer treatment; one is a decacationic fullerene (LC14) and the other is a red light-harvesting antenna-fullerene conjugated monoadduct (LC15) utilizing a HeLa cell model. Copyright © 2014 Elsevier Inc. All rights reserved.

Nutrient demand interacts with grass maturity to affect milk fat concentration and digestion responses in dairy cows.

PubMed

Kammes, K L; Allen, M S

2012-09-01

Effects of grass maturity on dry matter intake (DMI), milk production, ruminal fermentation and pool sizes, digestion and passage kinetics, and chewing activity and the relationship of these effects with preliminary DMI (pDMI) were evaluated using 13 ruminally and duodenally cannulated Holstein cows in a crossover design with a 14-d preliminary period and two 18-d treatment periods. During the preliminary period, pDMI of individual cows ranged from 23.5 to 28.2 kg/d (mean=26.1 kg/d) and 3.5% fat-corrected milk (FCM) yield ranged from 30.8 to 57.2 kg/d (mean=43.7 kg/d). Experimental treatments were diets containing orchardgrass silage harvested either (1) early-cut, less mature (EC) or (2) late-cut, more mature (LC) as the sole forage. Early- and late-cut orchardgrass contained 44.9 and 54.4% neutral detergent fiber (NDF) and 20.1 and 15.3% crude protein, respectively. Forage:concentrate ratio was 58:42 and 46:54 for EC and LC, respectively; both diets contained approximately 25% forage NDF and 30% total NDF. Preliminary DMI, an index of nutrient demand, was determined during the last 4d of the preliminary period when cows were fed a common diet and used as a covariate. Main effects of grass maturity and their interaction with pDMI were tested by ANOVA. The EC diet decreased milk yield and increased milk fat concentration compared with the LC diet. Grass maturity and its interaction with pDMI did not affect FCM yield, DMI, rumen pH, or microbial efficiency. The EC diet increased rates of ruminal digestion of potentially digestible NDF and passage of indigestible NDF (iNDF) compared with the LC diet. The lower concentration and faster passage rate of iNDF for EC resulted in lower rumen pools of iNDF, total NDF, organic matter, and dry matter for EC than LC. Ruminal passage rates of potentially digestible NDF and starch were related to level of intake (quadratic and linear interactions, respectively) and subsequently affected ruminal digestibility of these nutrients. The EC diet decreased eating, ruminating, and total chewing time per unit of forage NDF intake compared with the LC diet. When grass silage was the only source of forage in the diet, cows supplemented with additional concentrate to account for decreasing protein and increasing fiber concentrations associated with more mature grass had similar feed intake and produced similar FCM yields as cows fed less mature grass. Copyright © 2012 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Comprehensive measurement of total nondigestible carbohydrates in foods by enzymatic-gravimetric method and liquid chromatography.

PubMed

Nishibata, Toyohide; Tashiro, Kouichi; Kanahori, Sumiko; Hashizume, Chieko; Kitagawa, Machiko; Okuma, Kazuhiro; Gordon, Dennis T

2009-09-09

Total nondigestible carbohydrate (NDC) in foods was determined by combining, not modifications, AOAC Official Methods 991.43, 2001.03, and 2002.02. Total NDC included insoluble dietary fiber (IDF) + high-molecular-weight soluble dietary fiber (HMWSDF), nondigestible oligosaccharides (NDO) not precipitated in ethanol solution, and resistant starch (RS). Eight sources of NDC (cellulose, wheat bran, gum arabic, resistant maltodextrin, polydextrose, fructooligosaccharide, galactooligosaccharides, and RS) were incorporated in different combinations into standard formula bread samples. All of the NDC sources and bread samples were analyzed for their (1) IDF + HMWSDF content with corrections for residual RS amount using AOAC Official Method 991.43, (2) NDO by liquid chromatography (LC) in AOAC Official Method 2001.03, and (3) RS by AOAC Official Method 2002.02. The correlation coefficient (R(2)) comparing calculated amounts versus measured amounts of total NDC in 11 bread samples was 0.92. Analysis of commercial food samples was also well matched with the DF + NDO value on their nutritional label. Consequently, we confirmed a single measurement of LC can determine all NDO in foods, and total NDC in foods can be determined by unifying existing AOAC Official Methods.

Compensation of long-range process effects on photomasks by design data correction

NASA Astrophysics Data System (ADS)

Schneider, Jens; Bloecker, Martin; Ballhorn, Gerd; Belic, Nikola; Eisenmann, Hans; Keogan, Danny

2002-12-01

CD requirements for advanced photomasks are getting very demanding for the 100 nm-node and below; the ITRS roadmap requires CD uniformities below 10 nm for the most critical layers. To reach this goal, statistical as well as systematic CD contributions must be minimized. Here, we focus on the reduction of systematic CD variations across the masks that may be caused by process effects, e.g. dry etch loading. We address this topic by compensating such effects via design data correction analogous to proximity correction. Dry etch loading is modeled by gaussian convolution of pattern densities. Data correction is done geometrically by edge shifting. As the effect amplitude has an order of magnitude of 10 nm this can only be done on e-beam writers with small address grids to reduce big CD steps in the design data. We present modeling and correction results for special mask patterns with very strong pattern density variations showing that the compensation method is able to reduce CD uniformity by 50-70% depending on pattern details. The data correction itself is done with a new module developed especially to compensate long-range effects and fits nicely into the common data flow environment.

LANDSAT-D data format control book. Volume 6: (Products)

NASA Technical Reports Server (NTRS)

Kabat, F.

1981-01-01

Four basic product types are generated from the raw thematic mapper (TM) and multispectral scanner (MSS) payload data by the NASA GSFC LANDSAT 4 data management system: (1) unprocessed data (raw sensor data); (2) partially processed data, which consists of radiometrically corrected sensor data with geometric correction information appended; (3) fully processed data, which consists of radiometrically and geometrically corrected sensor data; and (4) inventory data which consists of summary information about product types 2 and 3. High density digital recorder formatting and the radiometric correction process are described. Geometric correction information is included.

Two high-density recording methods with run-length limited turbo code for holographic data storage system

NASA Astrophysics Data System (ADS)

Nakamura, Yusuke; Hoshizawa, Taku

2016-09-01

Two methods for increasing the data capacity of a holographic data storage system (HDSS) were developed. The first method is called “run-length-limited (RLL) high-density recording”. An RLL modulation has the same effect as enlarging the pixel pitch; namely, it optically reduces the hologram size. Accordingly, the method doubles the raw-data recording density. The second method is called “RLL turbo signal processing”. The RLL turbo code consists of \\text{RLL}(1,∞ ) trellis modulation and an optimized convolutional code. The remarkable point of the developed turbo code is that it employs the RLL modulator and demodulator as parts of the error-correction process. The turbo code improves the capability of error correction more than a conventional LDPC code, even though interpixel interference is generated. These two methods will increase the data density 1.78-fold. Moreover, by simulation and experiment, a data density of 2.4 Tbit/in.2 is confirmed.

Modal density of rectangular structures in a wide frequency range

NASA Astrophysics Data System (ADS)

Parrinello, A.; Ghiringhelli, G. L.

2018-04-01

A novel approach to investigate the modal density of a rectangular structure in a wide frequency range is presented. First, the modal density is derived, in the whole frequency range of interest, on the basis of sound transmission through the infinite counterpart of the structure; then, it is corrected by means of the low-frequency modal behavior of the structure, taking into account actual size and boundary conditions. A statistical analysis reveals the connection between the modal density of the structure and the transmission of sound through its thickness. A transfer matrix approach is used to compute the required acoustic parameters, making it possible to deal with structures having arbitrary stratifications of different layers. A finite element method is applied on coarse grids to derive the first few eigenfrequencies required to correct the modal density. Both the transfer matrix approach and the coarse grids involved in the finite element analysis grant high efficiency. Comparison with alternative formulations demonstrates the effectiveness of the proposed methodology.

Density and Specific Gravity Metrics in Biomass Research

Treesearch

Micheal C. Wiemann; G. Bruce Williamson

2012-01-01

Following the 2010 publication of Measuring Wood Specific Gravity… Correctly in the American Journal of Botany, readers contacted us to inquire about application of wood density and specific gravity to biomass research. Here we recommend methods for sample collection, volume measurement, and determination of wood density and specific gravity for...

Acoustic emission analysis for the detection of appropriate cutting operations in honing processes

NASA Astrophysics Data System (ADS)

Buj-Corral, Irene; Álvarez-Flórez, Jesús; Domínguez-Fernández, Alejandro

2018-01-01

In the present paper, acoustic emission was studied in honing experiments obtained with different abrasive densities, 15, 30, 45 and 60. In addition, 2D and 3D roughness, material removal rate and tool wear were determined. In order to treat the sound signal emitted during the machining process, two methods of analysis were compared: Fast Fourier Transform (FFT) and Hilbert Huang Transform (HHT). When density 15 is used, the number of cutting grains is insufficient to provide correct cutting, while clogging appears with densities 45 and 60. The results were confirmed by means of treatment of the sound signal. In addition, a new parameter S was defined as the relationship between energy in low and high frequencies contained within the emitted sound. The selected density of 30 corresponds to S values between 0.1 and 1. Correct cutting operations in honing processes are dependent on the density of the abrasive employed. The density value to be used can be selected by means of measurement and analysis of acoustic emissions during the honing operation. Thus, honing processes can be monitored without needing to stop the process.

The molecular chemistry of diffuse and translucent clouds in the line-of-sight to Sgr B2: Absorption by simple organic and inorganic molecules in the GBT PRIMOS survey

NASA Astrophysics Data System (ADS)

Corby, J. F.; McGuire, B. A.; Herbst, E.; Remijan, A. J.

2018-02-01

The 1-50 GHz PRebiotic Interstellar MOlecular Survey (PRIMOS) contains 50 molecular absorption lines observed in clouds located in the line-of-sight to Sgr B2(N). The line-of-sight material is associated with diffuse and translucent clouds located in the Galactic center, bar, and spiral arms in the disk. We measured the column densities and estimate abundances, relative to H2, of 11 molecules and additional isotopologues observed in this material. We used absorption by optically thin transitions of c-C3H2 to estimate the molecular hydrogen columns, and argue that this method is preferable to more commonly used methods. We discuss the kinematic structure and abundance patterns of small molecules including the sulfur-bearing species CS, SO, CCS, H2CS, and HCS+; oxygen-bearing molecules OH, SiO, and H2CO; and simple hydrocarbon molecules c-C3H2, l-C3H, and l-C3H+. Finally, we discuss the implications of the observed chemistry for the structure of the gas and dust in the ISM. Highlighted results include the following. First, whereas gas in the disk has a molecular hydrogen fraction of 0.65, clouds on the outer edge of the Galactic bar and in or near the Galactic center have molecular fractions of 0.85 and >0.9, respectively. Second, we observe trends in isotope ratios with Galactocentric distance; while carbon and silicon show enhancement of the rare isotopes at low Galactocentric distances, sulfur exhibits no trend with Galactocentric distance. We also determine that the ratio of c-C3H2/c-H13CCCH provides a good estimate of the 12C/13C ratio, whereas H2CO/H213CO exhibits fractionation. Third, we report the presence of l-C3H+ in diffuse clouds for the first time. Finally, we suggest that CS has an enhanced abundance within higher density clumps of material in the disk, and therefore may be diagnostic of cloud conditions. If this holds, the diffuse clouds in the Galactic disk contain multiple embedded hyperdensities in a clumpy structure, and the density profile is not a simple function of AV. The reduced spectra (FITS files) are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/610/A10

Distribution of adrenergic and cholinergic nerve fibres within intrinsic nerves at the level of the human heart hilum.

PubMed

Petraitiene, Viktorija; Pauza, Dainius H; Benetis, Rimantas

2014-06-01

The disbalance between adrenergic (sympathetic) and cholinergic (parasympathetic) cardiac inputs facilitates cardiac arrhythmias, including the lethal ones. In spite of the fact that the morphological pattern of the epicardiac ganglionated subplexuses (ENsubP) has been previously described in detail, the distribution of functionally distinct axons in human intrinsic nerves was not investigated thus far. Therefore, the aim of the present study was to quantitatively evaluate the distribution of tyrosine hydroxylase (TH)- and choline acetyltransferase (ChAT)-positive axons within intrinsic nerves at the level of the human heart hilum (HH), since they are of pivotal importance for determining proper treatment options for different arrhythmias. Tissue samples containing the intrinsic nerves from seven epicardiac subplexuses were obtained from nine human hearts without cardiac pathology and processed for immunofluorescent detection of TH and ChAT. The nerve area was measured and the numbers of axons were counted using microphotographs of nerve profiles. The densities of fibres were extrapolated and compared between subplexuses. ChAT-immunoreactive (IR) fibres were evidently predominant (>56%) in nerves of dorsal (DRA) and ventral right atrial (VRA) ENsubP. Within both left (LC) and right coronary ENsubP, the most abundant (70.9 and 83.0%, respectively) were TH-IR axons. Despite subplexal dependence, ChAT-IR fibres prevailed in comparatively thinner nerves, whereas TH-IR fibres in thicker ones. Morphometry showed that at the level of HH: (i) LC subplexal nerves were found to be the thickest (25 737 ± 4131 μm(2)) ones, whereas the thinnest (2604 ± 213 μm(2)) nerves concentrated in DRA ENsubP; (ii) the density of ChAT-IR axons was highest (6.8 ± 0.6/100 μm(2)) in the ventral left atrial nerves and lowest (3.2 ± 0.1/100 μm(2)) in left dorsal ENsubP and (iii) the density of TH-IR fibres was highest (15.9 ± 2.1/100 μm(2)) in LC subplexal nerves and lowest (4.4 ± 0.3/100 μm(2)) in VRA nerves. (i) The principal intrinsic adrenergic neural pathways in the human heart proceed via both coronary ENsubP that supply cardiac ventricles and (ii) the majority of cholinergic nerve fibres access the human heart through DRA and VRA ENsubP and extend towards the right atrium, including the region of the sinuatrial node. © The Author 2013. Published by Oxford University Press on behalf of the European Association for Cardio-Thoracic Surgery. All rights reserved.

MetAlign: interface-driven, versatile metabolomics tool for hyphenated full-scan mass spectrometry data preprocessing.

PubMed

Lommen, Arjen

2009-04-15

Hyphenated full-scan MS technology creates large amounts of data. A versatile easy to handle automation tool aiding in the data analysis is very important in handling such a data stream. MetAlign softwareas described in this manuscripthandles a broad range of accurate mass and nominal mass GC/MS and LC/MS data. It is capable of automatic format conversions, accurate mass calculations, baseline corrections, peak-picking, saturation and mass-peak artifact filtering, as well as alignment of up to 1000 data sets. A 100 to 1000-fold data reduction is achieved. MetAlign software output is compatible with most multivariate statistics programs.

Microwave time delays for the dual L-C-band feed system

NASA Technical Reports Server (NTRS)

Chen, J.

1989-01-01

A new dual-frequency feed system at Goldstone is designed to receive the Phobos spacecraft signal at L-band (1668 + or - 40 MHz) and transmit to the spacecraft at C-band (5008.75 + or - 5.00 MHz) simultaneously. Hence, calculations of the time delay from the C-band range calibration coupler to the phase center of the L-C dual feed and back to the L-band range calibration coupler are required to correct the range measurements. Time delays of the elements in the dual-frequency feed system are obtained mostly from computer calculations and partly from experimental measurements. The method used and results obtained are described.

Improved correction for the tissue fraction effect in lung PET/CT imaging

NASA Astrophysics Data System (ADS)

Holman, Beverley F.; Cuplov, Vesna; Millner, Lynn; Hutton, Brian F.; Maher, Toby M.; Groves, Ashley M.; Thielemans, Kris

2015-09-01

Recently, there has been an increased interest in imaging different pulmonary disorders using PET techniques. Previous work has shown, for static PET/CT, that air content in the lung influences reconstructed image values and that it is vital to correct for this ‘tissue fraction effect’ (TFE). In this paper, we extend this work to include the blood component and also investigate the TFE in dynamic imaging. CT imaging and PET kinetic modelling are used to determine fractional air and blood voxel volumes in six patients with idiopathic pulmonary fibrosis. These values are used to illustrate best and worst case scenarios when interpreting images without correcting for the TFE. In addition, the fractional volumes were used to determine correction factors for the SUV and the kinetic parameters. These were then applied to the patient images. The kinetic parameters K1 and Ki along with the static parameter SUV were all found to be affected by the TFE with both air and blood providing a significant contribution to the errors. Without corrections, errors range from 34-80% in the best case and 29-96% in the worst case. In the patient data, without correcting for the TFE, regions of high density (fibrosis) appeared to have a higher uptake than lower density (normal appearing tissue), however this was reversed after air and blood correction. The proposed correction methods are vital for quantitative and relative accuracy. Without these corrections, images may be misinterpreted.

Correcting pervasive errors in RNA crystallography through enumerative structure prediction.

PubMed

Chou, Fang-Chieh; Sripakdeevong, Parin; Dibrov, Sergey M; Hermann, Thomas; Das, Rhiju

2013-01-01

Three-dimensional RNA models fitted into crystallographic density maps exhibit pervasive conformational ambiguities, geometric errors and steric clashes. To address these problems, we present enumerative real-space refinement assisted by electron density under Rosetta (ERRASER), coupled to Python-based hierarchical environment for integrated 'xtallography' (PHENIX) diffraction-based refinement. On 24 data sets, ERRASER automatically corrects the majority of MolProbity-assessed errors, improves the average R(free) factor, resolves functionally important discrepancies in noncanonical structure and refines low-resolution models to better match higher-resolution models.

Methanol clusters (CH3OH)n: putative global minimum-energy structures from model potentials and dispersion-corrected density functional theory.

PubMed

Kazachenko, Sergey; Bulusu, Satya; Thakkar, Ajit J

2013-06-14

Putative global minima are reported for methanol clusters (CH3OH)n with n ≤ 15. The predictions are based on global optimization of three intermolecular potential energy models followed by local optimization and single-point energy calculations using two variants of dispersion-corrected density functional theory. Recurring structural motifs include folded and/or twisted rings, folded rings with a short branch, and stacked rings. Many of the larger structures are stabilized by weak C-H···O bonds.

Issues in quantification of registered respiratory gated PET/CT in the lung.

PubMed

Cuplov, Vesna; Holman, Beverley F; McClelland, Jamie; Modat, Marc; Hutton, Brian F; Thielemans, Kris

2017-12-14

PET/CT quantification of lung tissue is limited by several difficulties: the lung density and local volume changes during respiration, the anatomical mismatch between PET and CT and the relative contributions of tissue, air and blood to the PET signal (the tissue fraction effect). Air fraction correction (AFC) has been shown to improve PET image quantification in the lungs. Methods to correct for the movement and anatomical mismatch involve respiratory gating and image registration techniques. While conventional registration methods only account for spatial mismatch, the Jacobian determinant of the deformable registration transformation field can be used to estimate local volume changes and could therefore potentially be used to correct (i.e. Jacobian Correction, JC) the PET signal for changes in concentration due to local volume changes. This work aims to investigate the relationship between variations in the lung due to respiration, specifically density, tracer concentration and local volume changes. In particular, we study the effect of AFC and JC on PET quantitation after registration of respiratory gated PET/CT patient data. Six patients suffering from lung cancer with solitary pulmonary nodules underwent [Formula: see text]F-FDG PET/cine-CT. The PET data were gated into six respiratory gates using displacement gating based on a real-time position management (RPM) signal and reconstructed with matched gated CT. The PET tracer concentration and tissue density were extracted from registered gated PET and CT images before and after corrections (AFC or JC) and compared to the values from the reference images. Before correction, we observed a linear correlation between the PET tracer concentration values and density. Across all gates and patients, the maximum relative change in PET tracer concentration before (after) AFC was found to be 16.2% (4.1%) and the maximum relative change in tissue density and PET tracer concentration before (after) JC was found to be 17.1% (5.5%) and 16.2% (6.8%) respectively. Overall our results show that both AFC or JC largely explain the observed changes in PET tracer activity over the respiratory cycle. We also speculate that a second order effect is related to change in fluid content but this needs further investigation. Consequently, either AFC or JC is recommended when combining lung PET images from different gates to reduce noise.

Issues in quantification of registered respiratory gated PET/CT in the lung

NASA Astrophysics Data System (ADS)

Cuplov, Vesna; Holman, Beverley F.; McClelland, Jamie; Modat, Marc; Hutton, Brian F.; Thielemans, Kris

2018-01-01

PET/CT quantification of lung tissue is limited by several difficulties: the lung density and local volume changes during respiration, the anatomical mismatch between PET and CT and the relative contributions of tissue, air and blood to the PET signal (the tissue fraction effect). Air fraction correction (AFC) has been shown to improve PET image quantification in the lungs. Methods to correct for the movement and anatomical mismatch involve respiratory gating and image registration techniques. While conventional registration methods only account for spatial mismatch, the Jacobian determinant of the deformable registration transformation field can be used to estimate local volume changes and could therefore potentially be used to correct (i.e. Jacobian Correction, JC) the PET signal for changes in concentration due to local volume changes. This work aims to investigate the relationship between variations in the lung due to respiration, specifically density, tracer concentration and local volume changes. In particular, we study the effect of AFC and JC on PET quantitation after registration of respiratory gated PET/CT patient data. Six patients suffering from lung cancer with solitary pulmonary nodules underwent 18 F-FDG PET/cine-CT. The PET data were gated into six respiratory gates using displacement gating based on a real-time position management (RPM) signal and reconstructed with matched gated CT. The PET tracer concentration and tissue density were extracted from registered gated PET and CT images before and after corrections (AFC or JC) and compared to the values from the reference images. Before correction, we observed a linear correlation between the PET tracer concentration values and density. Across all gates and patients, the maximum relative change in PET tracer concentration before (after) AFC was found to be 16.2% (4.1%) and the maximum relative change in tissue density and PET tracer concentration before (after) JC was found to be 17.1% (5.5%) and 16.2% (6.8%) respectively. Overall our results show that both AFC or JC largely explain the observed changes in PET tracer activity over the respiratory cycle. We also speculate that a second order effect is related to change in fluid content but this needs further investigation. Consequently, either AFC or JC is recommended when combining lung PET images from different gates to reduce noise.

Identification and expression profile analysis of the sucrose phosphate synthase gene family in Litchi chinensis Sonn.

PubMed Central

Wang, Dan; Zhao, Jietang; Hu, Bing; Li, Jiaqi; Qin, Yaqi; Chen, Linhuan; Qin, Yonghua

2018-01-01

Sucrose phosphate synthase (SPS, EC 2.4.1.14) is a key enzyme that regulates sucrose biosynthesis in plants. SPS is encoded by different gene families which display differential expression patterns and functional divergence. Genome-wide identification and expression analyses of SPS gene families have been performed in Arabidopsis, rice, and sugarcane, but a comprehensive analysis of the SPS gene family in Litchi chinensis Sonn. has not yet been reported. In the current study, four SPS gene (LcSPS1, LcSPS2, LcSPS3, and LcSPS4) were isolated from litchi. The genomic organization analysis indicated the four litchi SPS genes have very similar exon-intron structures. Phylogenetic tree showed LcSPS1-4 were grouped into different SPS families (LcSPS1 and LcSPS2 in A family, LcSPS3 in B family, and LcSPS4 in C family). LcSPS1 and LcSPS4 were strongly expressed in the flowers, while LcSPS3 most expressed in mature leaves. RT-qPCR results showed that LcSPS genes expressed differentially during aril development between cultivars with different hexose/sucrose ratios. A higher level of expression of LcSPS genes was detected in Wuheli, which accumulates higher sucrose in the aril at mature. The tissue- and developmental stage-specific expression of LcSPS1-4 genes uncovered in this study increase our understanding of the important roles played by these genes in litchi fruits. PMID:29473005

Human Langerhans cells express E-cadherin.

PubMed

Blauvelt, A; Katz, S I; Udey, M C

1995-02-01

Murine Langerhans cells (LC) synthesize and express E-cadherin, a Ca(++)-dependent homophilic cell adhesion molecule that mediates LC-keratinocyte (KC) binding in vitro. In vivo, E-cadherin expression by LC may promote localization and persistence of LC within the epidermis through LC-KC adhesion. In addition, changes in LC E-cadherin expression or affinity may be an important factor in the egress of LC from the epidermis after exposure to antigen. The aim of the present study was to determine if human LC also express E-cadherin. Suction blister roofs were obtained from normal volunteers and epidermal cell (EC) suspensions were prepared by limited trypsinization in the presence of 1 mM Ca++. EC were then incubated with antibodies to E-cadherin and CD1a or HLA-DR, and examined by two-color analytical flow cytometry or immunofluorescence microscopy. Most (82.9% +/- 7.4% [mean +/- SD], range 67-89%, n = 7) freshly prepared human LC expressed E-cadherin, as did the majority of KC. The amount of E-cadherin (as determined by mean fluorescence intensity) expressed by LC and KC was similar. Trypsin/EDTA treatment of freshly prepared EC abrogated expression of E-cadherin by LC and KC, whereas E-cadherin was not degraded by trypsin in the presence of Ca++. LC expressed lower levels of E-cadherin after 3 d in culture. Thus, human LC, like murine LC, express the homophilic adhesion molecule E-cadherin, which may be important in establishing and maintaining interactions between LC and KC in mammalian epidermis.

Probing the 5 f electrons in Am-I by hybrid density functional theory

NASA Astrophysics Data System (ADS)

Atta-Fynn, Raymond; Ray, Asok K.

2009-11-01

The ground states of the actinides and their compounds continue to be matters of considerable controversies. Experimentally, Americium-I (Am-I) is a non-magnetic dhcp metal whereas theoretically an anti-ferromagnetic ground state is predicted. We show that hybrid density functional theory, which admixes a fraction, λ, of exact Hartree-Fock (HF) exchange with approximate DFT exchange, can correctly reproduce the ground state properties of Am. In particular, for λ=0.40, we obtain a non-magnetic ground state with equilibrium atomic volume, bulk modulus, 5 f electron population, and the density of electronic states all in good agreement with experimental data. We argue that the exact HF exchange corrects the overestimation of the approximate DFT exchange interaction.

Conditions where random phase approximation becomes exact in the high-density limit

NASA Astrophysics Data System (ADS)

Morawetz, Klaus; Ashokan, Vinod; Bala, Renu; Pathak, Kare Narain

2018-04-01

It is shown that, in d -dimensional systems, the vertex corrections beyond the random phase approximation (RPA) or G W approximation scales with the power d -β -α of the Fermi momentum if the relation between Fermi energy and Fermi momentum is ɛf˜pfβ and the interacting potential possesses a momentum power law of ˜p-α . The condition d -β -α <0 specifies systems where RPA is exact in the high-density limit. The one-dimensional structure factor is found to be the interaction-free one in the high-density limit for contact interaction. A cancellation of RPA and vertex corrections render this result valid up to second order in contact interaction. For finite-range potentials of cylindrical wires a large-scale cancellation appears and is found to be independent of the width parameter of the wire. The proposed high-density expansion agrees with the quantum Monte Carlo simulations.

Research on the self-absorption corrections for PGNAA of large samples

NASA Astrophysics Data System (ADS)

Yang, Jian-Bo; Liu, Zhi; Chang, Kang; Li, Rui

2017-02-01

When a large sample is analysed with the prompt gamma neutron activation analysis (PGNAA) neutron self-shielding and gamma self-absorption affect the accuracy, the correction method for the detection efficiency of the relative H of each element in a large sample is described. The influences of the thickness and density of the cement samples on the H detection efficiency, as well as the impurities Fe2O3 and SiO2 on the prompt γ ray yield for each element in the cement samples, were studied. The phase functions for Ca, Fe, and Si on H with changes in sample thickness and density were provided to avoid complicated procedures for preparing the corresponding density or thickness scale for measuring samples under each density or thickness value and to present a simplified method for the measurement efficiency scale for prompt-gamma neutron activation analysis.

Application of diethanolamide surfactant derived from palm oil to improve the performance of biopesticide from neem oil

NASA Astrophysics Data System (ADS)

Nisya, F. N.; Prijono, D.; Nurkania, A.

2017-05-01

The purpose of this research was to improve the performance of organic pesticide derived from neem plant using diethanolamide surfactant (DEA) derived from palm oil in controlling armyworms. The pesticide was made of neem oil. Neem oil is a neem plant product containing several active components, i.e. azadirachtin, salanin, nimbin, and meliantriol which act as a pesticide. DEA surfactant acts as a wetting, dispersing and spreading agent in neem oil pesticide. The neem oil was obtained by pressing neem seeds using a screw press machine and a hydraulic press machine. DEA surfactant was synthesized from methyl esters of palm oil olein. Pesticide formulation was conducted by stirring the ingredients by using a homogenizer at 5,000 rpm for 30 minutes. Surfactant was added to the formulation by up to 5%. Glycerol, as an emulsifier, was added in to pesticide formulations of neem oil. The efficacy of the pesticides in controlling armyworms fed soybean leaves in laboratory was measured at six concentrations, i.e. 10, 13, 16, 19, 22, and 25 ml/L. Results showed that the neem oil used in this study had a density of 0.91 g/cm3, viscosity of 58.94 cPoise, refractive index of 1.4695, surface tension of 40.69 dyne/cm, azadirachtin content of 343.82-1.604 ppm. Meanwhile, the azadirachtin content of neem seed cake was 242.20 ppm. It was also found that palmitic (31.4%) and oleic (22.5%) acids were the main fatty acids contained in neem oil. As the additive material used in neem oil in this study, diethanolamide surfactant had a pH of 10.6, density of 0.9930 g/cm3, viscosity of 708.20 cP, and surface tension of 25.37 dyne/cm. Results of CMC, contact angle, and droplet size analyzes showed that diethanolamide surfactant could be added into insecticide formulation by 5%. Results of LC tests showed that on Spodoptera litura the LC50 and LC95 values were 13 and 22 ml/L, respectively. Neem oil was found to inhibit the development of Spodoptera litura and its larval molting process.

Bioactive components and mechanisms of Chinese poplar propolis alleviates oxidized low-density lipoprotein-induced endothelial cells injury.

PubMed

Chang, Huasong; Yuan, Wenwen; Wu, Haizhu; Yin, Xusheng; Xuan, Hongzhuan

2018-05-03

Propolis, a polyphenol-rich natural product, has been used as a functional food in anti-inflammation. However, its bioactive components and mechanisms have not been fully elucidated. To discover the bioactive components and anti-inflammatory mechanism, we prepared and separated 8 subfractions from ethyl acetate extract of Chinese propolis (EACP) and investigated the mechanism in oxidized low density lipoprotein (ox-LDL) induced human umbilical vein endothelial cells (HUVECs) damage. Eight subfractions were prepared and separated from ethyl acetate extract of Chinese propolis (EACP) with different concentrations of methanol-water solution, and analysed its chemical constituents by HPLC-DAD/Q-TOF-MS. Then 80% confluent HUVECs were stimulated with 40 μg/mL ox-LDL. Cell viability and apoptosis were evaluated by Sulforhodamine B (SRB) assay and Hoechst 33,258 staining, respectively. Levels of caspase 3, PARP, LC3B, p62, p-mTOR, p-p70S6K, p-PI3K, p-Akt, LOX-1 and p-p38 MAPK were assessed by western blotting and immunofluorescence assay, respectively. Reactive oxygen species (ROS) and mitochondrial membrane potential (MMP) were measured with fluorescent probes. Each subfraction exhibited similar protective effect although the contents of chemical constituents were different. EACP attenuated ox-LDL induced HUVECs apoptosis, depressed the ratio of LC3-II/LC3-I and enhanced the p62 level. In addition, treatment with EACP also activated the phosphorylation of PI3K/Akt/mTOR, and deactivated the level of LOX-1 and phosphorylation of p38 MAPK. The overproduction of ROS and the damage of MMP were also ameliorated after ECAP treatment. These findings indicated that the bioactive component of propolis on anti-inflammatory activity was not determined by a single constituent, but a complex interaction including flavonoids, esters and phenolic acids. EACP attenuated ox-LDL induced HUVECs injury by inhibiting LOX-1 level and depressed ROS production against oxidative stress in ox-LDL induced HUVECs, further to activate PI3K/Akt/mTOR pathway and deactivate p38 MAPK to inhibit apoptosis and autophagy, which provide novel insights into the potential application of propolis on modulating chronic inflammation.

High-resolution droplet-based fractionation of nano-LC separations onto microarrays for MALDI-MS analysis.

PubMed

Küster, Simon K; Pabst, Martin; Jefimovs, Konstantins; Zenobi, Renato; Dittrich, Petra S

2014-05-20

We present a robust droplet-based device, which enables the fractionation of ultralow flow rate nanoflow liquid chromatography (nano-LC) eluate streams at high frequencies and high peak resolution. This is achieved by directly interfacing the separation column to a micro T-junction, where the eluate stream is compartmentalized into picoliter droplets. This immediate compartmentalization prevents peak dispersion during eluate transport and conserves the chromatographic performance. Subsequently, nanoliter eluate fractions are collected at a rate of one fraction per second on a high-density microarray to retain the separation with high temporal resolution. Chromatographic separations of up to 45 min runtime can thus be archived on a single microarray possessing 2700 sample spots. The performance of this device is demonstrated by fractionating the separation of a tryptic digest of a known protein mixture onto the microarray chip and subsequently analyzing the sample archive using matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS). Resulting peak widths are found to be significantly reduced compared to standard continuous flow spotting technologies as well as in comparison to a conventional nano-LC-electrospray ionization-mass spectrometry interface. Moreover, we demonstrate the advantage of our high-definition nanofractionation device by applying two different MALDI matrices to all collected fractions in an alternating fashion. Since the information that is obtained from a MALDI-MS measurement depends on the choice of MALDI matrix, we can extract complementary information from neighboring spots containing almost identical composition but different matrices.

[Acute toxicity effects of three red tide algae on Brachionus plicatilis].

PubMed

Zhou, Wen-Li; Xiao, Hui; Wang, You; Zhai, Hong-Chang; Tang, Xue-Xi

2008-11-01

Acute toxicity testing method was used to study effects of different density of Prorocentrum donghaiense, Heterosigma akashiwo and Alexandrium tamarense on mortality rates and population growth parameter of Brachionus plicatilis under controlled experimental conditions. Results showed that 24 h LC50 values of Prorocentrum donghaiense, Heterosigma akashiwo and Alexandrium tamarense treatment to mortality rate of Brachionus plicatilis were 3.56, 1.21 and 0.49 (x 10(4) cells/mL) respectively. Marked density effects were presented when three species of red tide microalga showed their toxicity to Brachionus plicatilis. There were significant inhibitory effects on Brachionus plicatilis when it was exposed to cells of Prorocentrum donghaiense at the concentration of 10(4) cells/mL, filtrate and cell contents of Heterosigma akashiwo at the concentration of 10(5) cells/mL, and cells, filtrate and cell contents of Alexandrium tamarense at the concentration of 10(3) cells/mL respectively. Inhibitory effects of three species of microalga on Brachionus plicatilis were enhanced with increasing of microalgal density.

LC3 fluorescent puncta in autophagosomes or in protein aggregates can be distinguished by FRAP analysis in living cells

PubMed Central

Wang, Liang; Chen, Min; Yang, Jie; Zhang, Zhihong

2013-01-01

LC3 is a marker protein that is involved in the formation of autophagosomes and autolysosomes, which are usually characterized and monitored by fluorescence microscopy using fluorescent protein-tagged LC3 probes (FP-LC3). FP-LC3 and even endogenous LC3 can also be incorporated into intracellular protein aggregates in an autophagy-independent manner. However, the dynamic process of LC3 associated with autophagosomes and autolysosomes or protein aggregates in living cells remains unclear. Here, we explored the dynamic properties of the two types of FP-LC3-containing puncta using fluorescence microscopy techniques, including fluorescence recovery after photobleaching (FRAP) and fluorescence resonance energy transfer (FRET). The FRAP data revealed that the fluorescent signals of FP-LC3 attached to phagophores or in mature autolysosomes showed either minimal or no recovery after photobleaching, indicating that the dissociation of LC3 from the autophagosome membranes may be very slow. In contrast, FP-LC3 in the protein aggregates exhibited nearly complete recovery (more than 80%) and rapid kinetics of association and dissociation (half-time < 1 sec), indicating a rapid exchange occurs between the aggregates and cytoplasmic pool, which is mainly due to the transient interaction of LC3 and SQSTM1/p62. Based on the distinct dynamic properties of FP-LC3 in the two types of punctate structures, we provide a convenient and useful FRAP approach to distinguish autophagosomes from LC3-involved protein aggregates in living cells. Using this approach, we find the FP-LC3 puncta that adjacently localized to the phagophore marker ATG16L1 were protein aggregate-associated LC3 puncta, which exhibited different kinetics compared with that of autophagic structures. PMID:23482084

E1-Like Activating Enzyme Atg7 Is Preferentially Sequestered into p62 Aggregates via Its Interaction with LC3-I

PubMed Central

Gao, Wentao; Chen, Zhixia; Wang, Wei; Stang, Michael T.

2013-01-01

p62 is constitutively degraded by autophagy via its interaction with LC3. However, the interaction of p62 with LC3 species in the context of the LC3 lipidation process is not specified. Further, the p62-mediated protein aggregation’s effect on autophagy is unclear. We systemically analyzed the interactions of p62 with all known Atg proteins involved in LC3 lipidation. We find that p62 does not interact with LC3 at the stages when it is being processed by Atg4B or when it is complexed or conjugated with Atg3. p62 does interact with LC3-I and LC3-I:Atg7 complex and is preferentially recruited by LC3-II species under autophagic stimulation. Given that Atg4B, Atg3 and LC3-Atg3 are indispensable for LC3-II conversion, our study reveals a protective mechanism for Atg4B, Atg3 and LC3-Atg3 conjugate from being inappropriately sequestered into p62 aggregates. Our findings imply that p62 could potentially impair autophagy by negatively affecting LC3 lipidation and contribute to the development of protein aggregate diseases. PMID:24023838

E1-like activating enzyme Atg7 is preferentially sequestered into p62 aggregates via its interaction with LC3-I.

PubMed

Gao, Wentao; Chen, Zhixia; Wang, Wei; Stang, Michael T

2013-01-01

p62 is constitutively degraded by autophagy via its interaction with LC3. However, the interaction of p62 with LC3 species in the context of the LC3 lipidation process is not specified. Further, the p62-mediated protein aggregation's effect on autophagy is unclear. We systemically analyzed the interactions of p62 with all known Atg proteins involved in LC3 lipidation. We find that p62 does not interact with LC3 at the stages when it is being processed by Atg4B or when it is complexed or conjugated with Atg3. p62 does interact with LC3-I and LC3-I:Atg7 complex and is preferentially recruited by LC3-II species under autophagic stimulation. Given that Atg4B, Atg3 and LC3-Atg3 are indispensable for LC3-II conversion, our study reveals a protective mechanism for Atg4B, Atg3 and LC3-Atg3 conjugate from being inappropriately sequestered into p62 aggregates. Our findings imply that p62 could potentially impair autophagy by negatively affecting LC3 lipidation and contribute to the development of protein aggregate diseases.

Classification of lung cancer histology by gold nanoparticle sensors

PubMed Central

Barash, Orna; Peled, Nir; Tisch, Ulrike; Bunn, Paul A.; Hirsch, Fred R.; Haick, Hossam

2016-01-01

We propose a nanomedical device for the classification of lung cancer (LC) histology. The device profiles volatile organic compounds (VOCs) in the headspace of (subtypes of) LC cells, using gold nanoparticle (GNP) sensors that are suitable for detecting LC-specific patterns of VOC profiles, as determined by gas chromatography–mass spectrometry analysis. Analyzing the GNP sensing signals by support vector machine allowed significant discrimination between (i) LC and healthy cells; (ii) small cell LC and non–small cell LC; and between (iii) two subtypes of non–small cell LC: adenocarcinoma and squamous cell carcinoma. The discriminative power of the GNP sensors was then linked with the chemical nature and composition of the headspace VOCs of each LC state. These proof-of-concept findings could totally revolutionize LC screening and diagnosis, and might eventually allow early and differential diagnosis of LC subtypes with detectable or unreachable lung nodules. PMID:22033081

Evaluation of intensity drift correction strategies using MetaboDrift, a normalization tool for multi-batch metabolomics data.

PubMed

Thonusin, Chanisa; IglayReger, Heidi B; Soni, Tanu; Rothberg, Amy E; Burant, Charles F; Evans, Charles R

2017-11-10

In recent years, mass spectrometry-based metabolomics has increasingly been applied to large-scale epidemiological studies of human subjects. However, the successful use of metabolomics in this context is subject to the challenge of detecting biologically significant effects despite substantial intensity drift that often occurs when data are acquired over a long period or in multiple batches. Numerous computational strategies and software tools have been developed to aid in correcting for intensity drift in metabolomics data, but most of these techniques are implemented using command-line driven software and custom scripts which are not accessible to all end users of metabolomics data. Further, it has not yet become routine practice to assess the quantitative accuracy of drift correction against techniques which enable true absolute quantitation such as isotope dilution mass spectrometry. We developed an Excel-based tool, MetaboDrift, to visually evaluate and correct for intensity drift in a multi-batch liquid chromatography - mass spectrometry (LC-MS) metabolomics dataset. The tool enables drift correction based on either quality control (QC) samples analyzed throughout the batches or using QC-sample independent methods. We applied MetaboDrift to an original set of clinical metabolomics data from a mixed-meal tolerance test (MMTT). The performance of the method was evaluated for multiple classes of metabolites by comparison with normalization using isotope-labeled internal standards. QC sample-based intensity drift correction significantly improved correlation with IS-normalized data, and resulted in detection of additional metabolites with significant physiological response to the MMTT. The relative merits of different QC-sample curve fitting strategies are discussed in the context of batch size and drift pattern complexity. Our drift correction tool offers a practical, simplified approach to drift correction and batch combination in large metabolomics studies. Copyright © 2017 Elsevier B.V. All rights reserved.

Elimination of Spurious Fractional Charges in Dissociating Molecules by Correcting the Shape of Approximate Kohn-Sham Potentials.

PubMed

Komsa, Darya N; Staroverov, Viktor N

2016-11-08

Standard density-functional approximations often incorrectly predict that heteronuclear diatomic molecules dissociate into fractionally charged atoms. We demonstrate that these spurious charges can be eliminated by adapting the shape-correction method for Kohn-Sham potentials that was originally introduced to improve Rydberg excitation energies [ Phys. Rev. Lett. 2012 , 108 , 253005 ]. Specifically, we show that if a suitably determined fraction of electron charge is added to or removed from a frontier Kohn-Sham orbital level, the approximate Kohn-Sham potential of a stretched molecule self-corrects by developing a semblance of step structure; if this potential is used to obtain the electron density of the neutral molecule, charge delocalization is blocked and spurious fractional charges disappear beyond a certain internuclear distance.

Clinical evaluation of a commercial orthopedic metal artifact reduction tool for CT simulations in radiation therapy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li Hua; Noel, Camille; Chen, Haijian

Purpose: Severe artifacts in kilovoltage-CT simulation images caused by large metallic implants can significantly degrade the conspicuity and apparent CT Hounsfield number of targets and anatomic structures, jeopardize the confidence of anatomical segmentation, and introduce inaccuracies into the radiation therapy treatment planning process. This study evaluated the performance of the first commercial orthopedic metal artifact reduction function (O-MAR) for radiation therapy, and investigated its clinical applications in treatment planning. Methods: Both phantom and clinical data were used for the evaluation. The CIRS electron density phantom with known physical (and electron) density plugs and removable titanium implants was scanned on amore » Philips Brilliance Big Bore 16-slice CT simulator. The CT Hounsfield numbers of density plugs on both uncorrected and O-MAR corrected images were compared. Treatment planning accuracy was evaluated by comparing simulated dose distributions computed using the true density images, uncorrected images, and O-MAR corrected images. Ten CT image sets of patients with large hip implants were processed with the O-MAR function and evaluated by two radiation oncologists using a five-point score for overall image quality, anatomical conspicuity, and CT Hounsfield number accuracy. By utilizing the same structure contours delineated from the O-MAR corrected images, clinical IMRT treatment plans for five patients were computed on the uncorrected and O-MAR corrected images, respectively, and compared. Results: Results of the phantom study indicated that CT Hounsfield number accuracy and noise were improved on the O-MAR corrected images, especially for images with bilateral metal implants. The {gamma} pass rates of the simulated dose distributions computed on the uncorrected and O-MAR corrected images referenced to those of the true densities were higher than 99.9% (even when using 1% and 3 mm distance-to-agreement criterion), suggesting that dose distributions were clinically identical. In all patient cases, radiation oncologists rated O-MAR corrected images as higher quality. Formerly obscured critical structures were able to be visualized. The overall image quality and the conspicuity in critical organs were significantly improved compared with the uncorrected images: overall quality score (1.35 vs 3.25, P= 0.0022); bladder (2.15 vs 3.7, P= 0.0023); prostate and seminal vesicles/vagina (1.3 vs 3.275, P= 0.0020); rectum (2.8 vs 3.9, P= 0.0021). The noise levels of the selected ROIs were reduced from 93.7 to 38.2 HU. On most cases (8/10), the average CT Hounsfield numbers of the prostate/vagina on the O-MAR corrected images were closer to the referenced value (41.2 HU, an average measured from patients without metal implants) than those on the uncorrected images. High {gamma} pass rates of the five IMRT dose distribution pairs indicated that the dose distributions were not significantly affected by the CT image improvements. Conclusions: Overall, this study indicated that the O-MAR function can remarkably reduce metal artifacts and improve both CT Hounsfield number accuracy and target and critical structure visualization. Although there was no significant impact of the O-MAR algorithm on the calculated dose distributions, we suggest that O-MAR corrected images are more suitable for the entire treatment planning process by offering better anatomical structure visualization, improving radiation oncologists' confidence in target delineation, and by avoiding subjective density overrides of artifact regions on uncorrected images.« less

Clinical evaluation of a commercial orthopedic metal artifact reduction tool for CT simulations in radiation therapy

PubMed Central

Li, Hua; Noel, Camille; Chen, Haijian; Harold Li, H.; Low, Daniel; Moore, Kevin; Klahr, Paul; Michalski, Jeff; Gay, Hiram A.; Thorstad, Wade; Mutic, Sasa

2012-01-01

Purpose: Severe artifacts in kilovoltage-CT simulation images caused by large metallic implants can significantly degrade the conspicuity and apparent CT Hounsfield number of targets and anatomic structures, jeopardize the confidence of anatomical segmentation, and introduce inaccuracies into the radiation therapy treatment planning process. This study evaluated the performance of the first commercial orthopedic metal artifact reduction function (O-MAR) for radiation therapy, and investigated its clinical applications in treatment planning. Methods: Both phantom and clinical data were used for the evaluation. The CIRS electron density phantom with known physical (and electron) density plugs and removable titanium implants was scanned on a Philips Brilliance Big Bore 16-slice CT simulator. The CT Hounsfield numbers of density plugs on both uncorrected and O-MAR corrected images were compared. Treatment planning accuracy was evaluated by comparing simulated dose distributions computed using the true density images, uncorrected images, and O-MAR corrected images. Ten CT image sets of patients with large hip implants were processed with the O-MAR function and evaluated by two radiation oncologists using a five-point score for overall image quality, anatomical conspicuity, and CT Hounsfield number accuracy. By utilizing the same structure contours delineated from the O-MAR corrected images, clinical IMRT treatment plans for five patients were computed on the uncorrected and O-MAR corrected images, respectively, and compared. Results: Results of the phantom study indicated that CT Hounsfield number accuracy and noise were improved on the O-MAR corrected images, especially for images with bilateral metal implants. The γ pass rates of the simulated dose distributions computed on the uncorrected and O-MAR corrected images referenced to those of the true densities were higher than 99.9% (even when using 1% and 3 mm distance-to-agreement criterion), suggesting that dose distributions were clinically identical. In all patient cases, radiation oncologists rated O-MAR corrected images as higher quality. Formerly obscured critical structures were able to be visualized. The overall image quality and the conspicuity in critical organs were significantly improved compared with the uncorrected images: overall quality score (1.35 vs 3.25, P = 0.0022); bladder (2.15 vs 3.7, P = 0.0023); prostate and seminal vesicles/vagina (1.3 vs 3.275, P = 0.0020); rectum (2.8 vs 3.9, P = 0.0021). The noise levels of the selected ROIs were reduced from 93.7 to 38.2 HU. On most cases (8/10), the average CT Hounsfield numbers of the prostate/vagina on the O-MAR corrected images were closer to the referenced value (41.2 HU, an average measured from patients without metal implants) than those on the uncorrected images. High γ pass rates of the five IMRT dose distribution pairs indicated that the dose distributions were not significantly affected by the CT image improvements. Conclusions: Overall, this study indicated that the O-MAR function can remarkably reduce metal artifacts and improve both CT Hounsfield number accuracy and target and critical structure visualization. Although there was no significant impact of the O-MAR algorithm on the calculated dose distributions, we suggest that O-MAR corrected images are more suitable for the entire treatment planning process by offering better anatomical structure visualization, improving radiation oncologists’ confidence in target delineation, and by avoiding subjective density overrides of artifact regions on uncorrected images. PMID:23231300

Toxicity of botanical formulations to nursery-infesting white grubs (Coleoptera: Scarabaeidae).

PubMed

Ranger, Christopher M; Reding, Michael E; Oliver, Jason B; Moyseenko, James J; Youssef, Nadeer N

2009-02-01

The toxicity of eight botanically based biopesticides was evaluated against third instars of the scarab larvae (Coleoptera: Scarabaeidae) Popillia japonica Newman, Rhizotrogus majalis (Razoumowsky), Anomala orientalis Waterhouse, and Cyclocephala borealis Arrow. Soil dip bioassays were used to obtain concentration-mortality data 7 d after treatment of larvae, leading to the calculation of LC50 and LC90 values. A wide range in LC50 and LC90 values were exhibited among the formulations. The product Armorex was one of the most active formulations against P. japonica (LC50 = 0.42 ml/liter), R. majalis (LC50 = 0.48 ml/liter), A. orientalis (LC50 = 0.39 ml/liter), and C. borealis (LC50 = 0.49 ml/liter). Armorex is composed of extracts from diverse botanical sources, including 84.5% sesame oil, 2.0% garlic oil, 2.0% clove oil, 1.0% rosemary oil, and 0.5% white pepper extracts. The product Azatin, composed of 3% azadirachtin, also exhibited high toxicity to P. japonica (LC50 = 1.13 ml/liter), R. majalis (LC50 = 0.81 ml/liter), and A. orientalis (LC50 = 1.87 ml/liter). Veggie Pharm is composed of extracts from diverse sources, but this product showed the lowest toxicity to P. japonica (LC50 = 35.19 ml/liter), R. majalis (LC50 = 62.10 ml/liter), A. orientalis (LC50 = 43.76 ml/liter), and C. borealis (LC50 = 50.24 ml/liter). These results document the potential for botanical formulations to control white grubs, but blending extracts from diverse botanical sources does not ensure enhanced biological activity.

l-Cysteine supplementation increases insulin sensitivity mediated by upregulation of GSH and adiponectin in high glucose treated 3T3-L1 adipocytes.

PubMed

Achari, Arunkumar E; Jain, Sushil K

2017-09-15

Diabetic patients have lower blood levels of l-cysteine (LC) and glutathione (GSH). This study examined the hypothesis that LC supplementation positively up regulates the effects of insulin on GSH and glucose metabolism in 3T3-L1 adipocyte model. 3T3L1 adipocytes were treated with LC (250 μM, 2 h) and/or insulin (15 or 30 nM, 2 h), and high glucose (HG, 25 mM, 20 h). Results showed that HG caused significant increase (95%) in ROS and reduction in the protein levels of DsbA-L (43%), adiponectin (64%), GCLC (20%), GCLM (21%), GSH (50%), and GLUT-4 (23%) in adipocytes. Furthermore, HG caused a reduction in total (35%) and HMW adiponectin (30%) secretion. Treatment with insulin alone significantly (p < 0.05) reduced ROS levels as well as increased DsbA-L, adiponectin, GCLC, GCLM, GSH, and GLUT-4 protein levels, glucose utilization, and improved total and HMW adiponectin secretion in HG treated adipocytes compared to HG alone. Interestingly, LC supplementation along with insulin caused greater reduction in ROS levels and significantly (p < 0.05) boosted the DsbA-L (41% vs LC, 29% vs Insulin), adiponectin (92% Vs LC, 84% Vs insulin) protein levels and total (32% Vs LC, 22% Vs insulin) and HMW adiponectin (75% Vs LC, 39% Vs insulin) secretion compared with the either insulin or LC alone in HG-treated cells. In addition, LC supplementation along with insulin increased GCLC (21% Vs LC, 14% insulin), GCLM (28% Vs LC, 16% insulin) and GSH (25% Vs LC and insulin) levels compared with the either insulin or LC alone in HG-treated cells. Furthermore, LC and insulin increases GLUT-4 protein expression (65% Vs LC, 18% Vs Insulin), glucose utilization (57% Vs LC, 27% Vs insulin) compared with the either insulin or LC alone in HG-treated cells. Similarly, LC supplementation increased insulin action significantly in cells maintained in medium contained control glucose. To explore the beneficial effect of LC is mediated by the upregulation of GCLC, we knocked down GCLC using siRNA in adipoctyes. There was a significant decrease in DsbA-L and GLUT-4 mRNA levels and GSH levels in GCLC knockdown adipocytes and LC supplementation up regulates GCLC, DsbA-L and GLUT-4 mRNA expression and GSH levels in GCLC knockdown cells. These results demonstrated that LC along with insulin increases GSH levels thereby improving adiponectin secretion and glucose utilization in adipocytes. This suggests that LC supplementation can increase insulin sensitivity and can be used as an adjuvant therapy for diabetes. Copyright © 2017. Published by Elsevier Inc.

Movements and Spatial Use of False Killer Whales in Hawaii: Satellite Tagging Studies in 2009

DTIC Science & Technology

2011-02-07

with estimated error of between 500 and 1 500 m), as well as LC0 , LCA, LCB, and LCZ locations (with no estimation of accuracy) were only retained...for each individual that passed the Douglas Argos-Filter, by location class (LC) ID # locations after filtering LC3 LC2 LC1 LC0 LCA LCB LCZ

pi-eta mixing and charge symmetry violating NN potential in matter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Biswas, Subhrajyoti; Roy, Pradip; Dutt-Mazumder, Abhee K.

2010-06-15

We construct density-dependent class III charge symmetry violating (CSV) potential caused by the mixing of pi-eta mesons with off-shell corrections. The density dependence enters through the nonvanishing pi-eta mixing driven by both the neutron-proton mass difference and their asymmetric density distribution. The contribution of density-dependent mixing to the CSV potential is found to be appreciably larger than that of the vacuum part.

Comparison of Friction Characteristics on TN and VA Mode Alignment Films with Friction Force Microscopy

NASA Astrophysics Data System (ADS)

Kwak, Musun; Chung, Hanrok; Kwon, Hyukmin; Kim, Jehyun; Han, Daekyung; Yi, Yoonseon; Lee, Sangmun; Lee, Chulgu; Cha, Sooyoul

Using frictional force microscopy (FFM), the friction surface characteristics were compared between twisted nematic (TN) mode and vertical alignment (VA) mode alignment films (AFs). The friction asymmetry was detected depending on temperature conditions on TN mode AF, but not on VA mode AF. The difference between two modes was explained by leaning intermolecular repulsion caused by the pre-tilt angle uniformity and the density of side chain. No level difference according to temperature conditions appeared when the pre-tilt angle were measured after liquid crystal (LC) injection.

High voltage series resonant inverter ion engine screen supply. [SCR series resonant inverter for space applications

NASA Technical Reports Server (NTRS)

Biess, J. J.; Inouye, L. Y.; Shank, J. H.

1974-01-01

A high-voltage, high-power LC series resonant inverter using SCRs has been developed for an Ion Engine Power Processor. The inverter operates within 200-400Vdc with a maximum output power of 2.5kW. The inverter control logic, the screen supply electrical and mechanical characteristics, the efficiency and losses in power components, regulation on the dual feedback principle, the SCR waveforms and the component weight are analyzed. Efficiency of 90.5% and weight density of 4.1kg/kW are obtained.

Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

DOE PAGES

Kylänpää, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan; ...

2017-11-27

Here, diffusion quantum Monte Carlo results are used as a reference to analyze properties related to phase stability and magnetism in vanadium dioxide computed with various formulations of density functional theory. We introduce metrics related to energetics, electron densities and spin densities that give us insight on both local and global variations in the antiferromagnetic M1 and R phases. Importantly, these metrics can address contributions arising from the challenging description of the 3d orbital physics in this material. We observe that the best description of energetics between the structural phases does not correspond to the best accuracy in the charge density, which is consistent with observations made recently by Medvedev et~al. in the context of isolated atoms. However, we do find evidence that an accurate spin density connects to correct energetic ordering of different magnetic states in VOmore » $$_2$$, although local, semilocal, and meta-GGA functionals tend to erroneously favor demagnetization of the vanadium sites. The recently developed SCAN functional stands out as remaining nearly balanced in terms of magnetization across the M1-R transition and correctly predicting the ground state crystal structure. In addition to ranking current density functionals, our reference energies and densities serve as important benchmarks for future functional development.« less

Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kylänpää, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan

Here, diffusion quantum Monte Carlo results are used as a reference to analyze properties related to phase stability and magnetism in vanadium dioxide computed with various formulations of density functional theory. We introduce metrics related to energetics, electron densities and spin densities that give us insight on both local and global variations in the antiferromagnetic M1 and R phases. Importantly, these metrics can address contributions arising from the challenging description of the 3d orbital physics in this material. We observe that the best description of energetics between the structural phases does not correspond to the best accuracy in the charge density, which is consistent with observations made recently by Medvedev et~al. in the context of isolated atoms. However, we do find evidence that an accurate spin density connects to correct energetic ordering of different magnetic states in VOmore » $$_2$$, although local, semilocal, and meta-GGA functionals tend to erroneously favor demagnetization of the vanadium sites. The recently developed SCAN functional stands out as remaining nearly balanced in terms of magnetization across the M1-R transition and correctly predicting the ground state crystal structure. In addition to ranking current density functionals, our reference energies and densities serve as important benchmarks for future functional development.« less

VELOCITY-RESOLVED [C ii] EMISSION AND [C ii]/FIR MAPPING ALONG ORION WITH HERSCHEL *,**

PubMed Central

Goicoechea, Javier R.; Teyssier, D.; Etxaluze, M.; Goldsmith, P.F.; Ossenkopf, V.; Gerin, M.; Bergin, E.A.; Black, J.H.; Cernicharo, J.; Cuadrado, S.; Encrenaz, P.; Falgarone, E.; Fuente, A.; Hacar, A.; Lis, D.C.; Marcelino, N.; Melnick, G.J.; Müller, H.S.P.; Persson, C.; Pety, J.; Röllig, M.; Schilke, P.; Simon, R.; Snell, R.L.; Stutzki, J.

2015-01-01

We present the first ~7.5′×11.5′ velocity-resolved (~0.2 km s−1) map of the [C ii] 158 μm line toward the Orion molecular cloud 1 (OMC 1) taken with the Herschel/HIFI instrument. In combination with far-infrared (FIR) photometric images and velocity-resolved maps of the H41α hydrogen recombination and CO J=2-1 lines, this data set provides an unprecedented view of the intricate small-scale kinematics of the ionized/PDR/molecular gas interfaces and of the radiative feedback from massive stars. The main contribution to the [C ii] luminosity (~85 %) is from the extended, FUV-illuminated face of the cloud (G0>500, nH>5×103 cm−3) and from dense PDRs (G≳104, nH≳105 cm−3) at the interface between OMC 1 and the H ii region surrounding the Trapezium cluster. Around ~15 % of the [C ii] emission arises from a different gas component without CO counterpart. The [C ii] excitation, PDR gas turbulence, line opacity (from [13C ii]) and role of the geometry of the illuminating stars with respect to the cloud are investigated. We construct maps of the L[C ii]/LFIR and LFIR/MGas ratios and show that L[C ii]/LFIR decreases from the extended cloud component (~10−2–10−3) to the more opaque star-forming cores (~10−3–10−4). The lowest values are reminiscent of the “[C ii] deficit” seen in local ultra-luminous IR galaxies hosting vigorous star formation. Spatial correlation analysis shows that the decreasing L[C ii]/LFIR ratio correlates better with the column density of dust through the molecular cloud than with LFIR/MGas. We conclude that the [C ii] emitting column relative to the total dust column along each line of sight is responsible for the observed L[C ii]/LFIR variations through the cloud. PMID:26568638

Correlation analysis between change in thoracic kyphosis and multilevel facetectomy and screw density in main thoracic adolescent idiopathic scoliosis surgery.

PubMed

Sudo, Hideki; Abe, Yuichiro; Kokabu, Terufumi; Ito, Manabu; Abumi, Kuniyoshi; Ito, Yoichi M; Iwasaki, Norimasa

2016-09-01

Controversy exists regarding the effects of multilevel facetectomy and screw density on deformity correction, especially thoracic kyphosis (TK) restoration in adolescent idiopathic scoliosis (AIS) surgery. This study aimed to evaluate the effects of multilevel facetectomy and screw density on sagittal plane correction in patients with main thoracic (MT) AIS curve. A retrospective correlation and comparative analysis of prospectively collected, consecutive, non-randomized series of patients at a single institution was undertaken. Sixty-four consecutive patients with Lenke type 1 AIS treated with posterior correction and fusion surgery using simultaneous double-rod rotation technique were included. Patient demographics and preoperative and 2-year postoperative radiographic measurements were the outcome measures for this study. Multiple stepwise linear regression analysis was conducted between change in TK (T5-T12) and the following factors: age at surgery, Risser sign, number of facetectomy level, screw density, preoperative main thoracic curve, flexibility in main thoracic curve, coronal correction rate, preoperative TK, and preoperative lumbar lordosis. Patients were classified into two groups: TK<15° group defined by preoperative TK below the mean degree of TK for the entire cohort (<15°) and the TK≥15° group, defined by preoperative TK above the mean degree of kyphosis (≥15°). Independent sample t tests were used to compare demographic data as well as radiographic outcomes between the two groups. There were no study-specific biases related to conflicts of interest. The average preoperative TK was 14.0°, which improved significantly to 23.1° (p<.0001) at the 2-year final follow-up. Greater change in TK was predicted by a low preoperative TK (p<.0001). The TK <15° group showed significant correlation between change in TK and number of facetectomy level (r=0.492, p=.002). Similarly, significant correlation was found between change in TK and screw density (r=0.333, p=.047). Conversely, in the TK ≥15° group, correlation was found neither between change in TK and number of facetectomy level (r=0.047, p=.812), nor with screw density (r=0.030, p=.880). Furthermore, in patients with preoperative TK<15°, change in TK was significantly correlated with screw density at the concave side (r=0.351, p=.036) but not at the convex side (r=0.144, p=.402). In patients with hypokyphotic thoracic spine, significant positive correlation was found between change in TK and multilevel facetectomy or screw density at the concave side. This indicates that in patients with AIS who have thoracic hypokyphosis as part of their deformity, the abovementioned factors must be considered in preoperative planning to correct hypokyphosis. Copyright © 2016 Elsevier Inc. All rights reserved.

Risk factors and serological markers of liver cirrhosis after Fontan procedure.

PubMed

Shimizu, Mikiko; Miyamoto, Kenji; Nishihara, Yunosuke; Izumi, Gaku; Sakai, Shuji; Inai, Kei; Nishikawa, Toshio; Nakanishi, Toshio

2016-09-01

Liver cirrhosis (LC), which may result in hepatic failure or cancer, has been reported in patients after Fontan procedure. The purpose of this study was to clarify the frequency and histological characteristics of LC, and to evaluate the risk factors and serological markers of LC with Fontan circulation. Retrospective review of contrast-enhanced CT scans (CT) of the liver was carried out in 57 patients after Fontan procedure. Patients were divided into two groups: LC group (n = 31) and no LC group (n = 26). Age at Fontan procedure, duration after Fontan procedure, catheterization data, and history of failing Fontan circulation were compared between groups. Serological data including γ-GTP and hyaluronic acid were compared. Histology of autopsy specimens was assessed when available. Duration after Fontan procedure was significantly longer in LC group than no LC group. History of failing Fontan circulation was more frequent in LC group than in no LC group. There was no correlation between type of procedure (APC/Bjork/lateral tunnel/TCPC) and LC in this series. Serum hyaluronic acid, γ-GTP, and Forns index were significantly higher in LC group. Significant risk factors for LC were duration after Fontan procedure (>20 years). In autopsy specimens, histopathological changes of LC were observed predominantly in the central venous area. LC diagnosed with CT is frequent in patients long after Fontan procedure, especially after 20 years. Hyaluronic acid and γ-GTP could be useful markers to monitor the progression of liver fibrosis in Fontan patients.

Classification of Bacillus and Brevibacillus species using rapid analysis of lipids by mass spectrometry.

PubMed

AlMasoud, Najla; Xu, Yun; Trivedi, Drupad K; Salivo, Simona; Abban, Tom; Rattray, Nicholas J W; Szula, Ewa; AlRabiah, Haitham; Sayqal, Ali; Goodacre, Royston

2016-11-01

Bacillus are aerobic spore-forming bacteria that are known to lead to specific diseases, such as anthrax and food poisoning. This study focuses on the characterization of these bacteria by the detection of lipids extracted from 33 well-characterized strains from the Bacillus and Brevibacillus genera, with the aim to discriminate between the different species. For the purpose of analysing the lipids extracted from these bacterial samples, two rapid physicochemical techniques were used: matrix-assisted laser desorption/ionisation time-of-flight mass spectrometry (MALDI-TOF-MS) and liquid chromatography in conjunction with mass spectrometry (LC-MS). The findings of this investigation confirmed that MALDI-TOF-MS could be used to identify different bacterial lipids and, in combination with appropriate chemometrics, allowed for the discrimination between these different bacterial species, which was supported by LC-MS. The average correct classification rates for the seven species of bacteria were 62.23 and 77.03 % based on MALDI-TOF-MS and LC-MS data, respectively. The Procrustes distance for the two datasets was 0.0699, indicating that the results from the two techniques were very similar. In addition, we also compared these bacterial lipid MALDI-TOF-MS profiles to protein profiles also collected by MALDI-TOF-MS on the same bacteria (Procrustes distance, 0.1006). The level of discrimination between lipids and proteins was equivalent, and this further indicated the potential of MALDI-TOF-MS analysis as a rapid, robust and reliable method for the classification of bacteria based on different bacterial chemical components. Graphical abstract MALDI-MS has been successfully developed for the characterization of bacteria at the subspecies level using lipids and benchmarked against HPLC.

Enzyme-linked immunoassay for plasma-free metanephrines in the biochemical diagnosis of phaeochromocytoma in adults is not ideal.

PubMed

Mullins, Fiona; O'Shea, Paula; FitzGerald, Roland; Tormey, William

2011-10-08

The aim of the study was to define the analytical and diagnostic performance of the Labor Diagnostica Nord (LDN) 2-Met plasma ELISA assay for fractionated plasma metanephrines in the biochemical diagnosis of phaeochromocytoma. The stated manufacturer's performance characteristics were assessed. Clinical utility was evaluated against liquid chromatography tandem mass spectrometry (LC-MS/MS) using bias, sensitivity and specificity outcomes. Samples (n=73) were collected from patients in whom phaeochromocytoma had been excluded (n=60) based on low probability of disease, repeat negative testing for urinary fractionated catecholamines and metanephrines, lack of radiological and histological evidence of a tumour and from a group (n=13) in whom the tumour had been histologically confirmed. Blood collected into k(2)EDTA tubes was processed within 30 min. Separated plasma was aliquoted (×2) and frozen at -40°C prior to analyses. One aliquot was analysed for plasma metanephrines using the LDN 2-Met ELISA and the other by LC-MS/MS. The mean bias of -32% for normetanephrine (ELISA) when compared to the reference method (LC-MS/MS) makes under-diagnosis of phaeochromocytoma likely. The sensitivity of the assay (100%) was equal to the reference method, but specificity (88.3%) lower than the reference method (95%), making it less than optimum for the biochemical diagnosis of phaeochromocytoma. Plasma-free metanephrines as measured by Labor Diagnostica Nord (LDN) 2-Met ELISA do not display test characteristics that would support their introduction or continuation as part of a screening protocol for the biochemical detection of phaeochromocytoma unless the calibration problem identified is corrected and other more accurate and analytically specific methods remain unavailable.

Sequence-Specific Model for Peptide Retention Time Prediction in Strong Cation Exchange Chromatography.

PubMed

Gussakovsky, Daniel; Neustaeter, Haley; Spicer, Victor; Krokhin, Oleg V

2017-11-07

The development of a peptide retention prediction model for strong cation exchange (SCX) separation on a Polysulfoethyl A column is reported. Off-line 2D LC-MS/MS analysis (SCX-RPLC) of S. cerevisiae whole cell lysate was used to generate a retention dataset of ∼30 000 peptides, sufficient for identifying the major sequence-specific features of peptide retention mechanisms in SCX. In contrast to RPLC/hydrophilic interaction liquid chromatography (HILIC) separation modes, where retention is driven by hydrophobic/hydrophilic contributions of all individual residues, SCX interactions depend mainly on peptide charge (number of basic residues at acidic pH) and size. An additive model (incorporating the contributions of all 20 residues into the peptide retention) combined with a peptide length correction produces a 0.976 R 2 value prediction accuracy, significantly higher than the additive models for either HILIC or RPLC. Position-dependent effects on peptide retention for different residues were driven by the spatial orientation of tryptic peptides upon interaction with the negatively charged surface functional groups. The positively charged N-termini serve as a primary point of interaction. For example, basic residues (Arg, His, Lys) increase peptide retention when located closer to the N-terminus. We also found that hydrophobic interactions, which could lead to a mixed-mode separation mechanism, are largely suppressed at 20-30% of acetonitrile in the eluent. The accuracy of the final Sequence-Specific Retention Calculator (SSRCalc) SCX model (∼0.99 R 2 value) exceeds all previously reported predictors for peptide LC separations. This also provides a solid platform for method development in 2D LC-MS protocols in proteomics and peptide retention prediction filtering of false positive identifications.

The contribution of lot-to-lot variation to the measurement uncertainty of an LC-MS-based multi-mycotoxin assay.

PubMed

Stadler, David; Sulyok, Michael; Schuhmacher, Rainer; Berthiller, Franz; Krska, Rudolf

2018-05-01

Multi-mycotoxin determination by LC-MS is commonly based on external solvent-based or matrix-matched calibration and, if necessary, the correction for the method bias. In everyday practice, the method bias (expressed as apparent recovery RA), which may be caused by losses during the recovery process and/or signal/suppression enhancement, is evaluated by replicate analysis of a single spiked lot of a matrix. However, RA may vary for different lots of the same matrix, i.e., lot-to-lot variation, which can result in a higher relative expanded measurement uncertainty (U r ). We applied a straightforward procedure for the calculation of U r from the within-laboratory reproducibility, which is also called intermediate precision, and the uncertainty of RA (u r,RA ). To estimate the contribution of the lot-to-lot variation to U r , the measurement results of one replicate of seven different lots of figs and maize and seven replicates of a single lot of these matrices, respectively, were used to calculate U r . The lot-to-lot variation was contributing to u r,RA and thus to U r for the majority of the 66 evaluated analytes in both figs and maize. The major contributions of the lot-to-lot variation to u r,RA were differences in analyte recovery in figs and relative matrix effects in maize. U r was estimated from long-term participation in proficiency test schemes with 58%. Provided proper validation, a fit-for-purpose U r of 50% was proposed for measurement results obtained by an LC-MS-based multi-mycotoxin assay, independent of the concentration of the analytes.

Novel approach to integrated DNA adductomics for the assessment of in vitro and in vivo environmental exposures.

PubMed

Chang, Yuan-Jhe; Cooke, Marcus S; Hu, Chiung-Wen; Chao, Mu-Rong

2018-06-25

Adductomics is expected to be useful in the characterization of the exposome, which is a new paradigm for studying the sum of environmental causes of diseases. DNA adductomics is emerging as a powerful method for detecting DNA adducts, but reliable assays for its widespread, routine use are currently lacking. We propose a novel integrated strategy for the establishment of a DNA adductomic approach, using liquid chromatography-triple quadrupole tandem mass spectrometry (LC-QqQ-MS/MS), operating in constant neutral loss scan mode, screening for both known and unknown DNA adducts in a single injection. The LC-QqQ-MS/MS was optimized using a representative sample of 23 modified 2'-deoxyribonucleosides reflecting a range of biologically relevant DNA lesions. Six internal standards (ISTDs) were evaluated for their ability to normalize, and hence correct, possible variation in peak intensities arising from matrix effects, and the quantities of DNA injected. The results revealed that, with appropriate ISTDs adjustment, any bias can be dramatically reduced from 370 to 8.4%. Identification of the informative DNA adducts was achieved by triggering fragmentation spectra of target ions. The LC-QqQ-MS/MS method was successfully applied to in vitro and in vivo studies to screen for DNA adducts formed following representative environmental exposures: methyl methanesulfonate (MMS) and five N-nitrosamines. Interestingly, five new DNA adducts, induced by MMS, were discovered using our adductomic approach-an added strength. The proposed integrated strategy provides a path forward for DNA adductomics to become a standard method to discover differences in DNA adduct fingerprints between populations exposed to genotoxins, and facilitate the field of exposomics.

Severe hyperkalemia is rescued by low-potassium diet in renal βENaC-deficient mice.

PubMed

Boscardin, Emilie; Perrier, Romain; Sergi, Chloé; Maillard, Marc; Loffing, Johannes; Loffing-Cueni, Dominique; Koesters, Robert; Rossier, Bernard Claude; Hummler, Edith

2017-10-01

In adulthood, an induced nephron-specific deficiency of αENaC (Scnn1a) resulted in pseudohypoaldosteronism type 1 (PHA-1) with sodium loss, hyperkalemia, and metabolic acidosis that is rescued through high-sodium/low-potassium (HNa + /LK + ) diet. In the present study, we addressed whether renal βENaC expression is required for sodium and potassium balance or can be compensated by remaining (α and γ) ENaC subunits using adult nephron-specific knockout (Scnn1b Pax8/LC1 ) mice. Upon induction, these mice present a severe PHA-1 phenotype with weight loss, hyperkalemia, and dehydration, but unlike the Scnn1a Pax8/LC1 mice without persistent salt wasting. This is followed by a marked downregulation of STE20/SPS1-related proline-alanine-rich protein kinase (SPAK) and Na + /Cl - co-transporter (NCC) protein expression and activity. Most of the experimental Scnn1b Pax8/LC1 mice survived with a HNa + /LK + diet that partly normalized NCC phosphorylation, but not total NCC expression. Since salt loss was minor, we applied a standard-sodium/LK + diet that efficiently rescued these mice resulting in normokalemia and normalization of NCC phosphorylation, but not total NCC expression. A further switch to LNa + /standard-K + diet induced again a severe PHA-1-like phenotype, but with only transient salt wasting indicating that low-K + intake is critical to decrease hyperkalemia in a NCC-dependent manner. In conclusion, while the βENaC subunit plays only a minor role in sodium balance, severe hyperkalemia results in downregulation of NCC expression and activity. Our data demonstrate the importance to primarily correct the hyperkalemia with a low-potassium diet that normalizes NCC activity.

Identification of a putative protein profile associated with tamoxifen therapy resistance in breast cancer.

PubMed

Umar, Arzu; Kang, Hyuk; Timmermans, Annemieke M; Look, Maxime P; Meijer-van Gelder, Marion E; den Bakker, Michael A; Jaitly, Navdeep; Martens, John W M; Luider, Theo M; Foekens, John A; Pasa-Tolić, Ljiljana

2009-06-01

Tamoxifen resistance is a major cause of death in patients with recurrent breast cancer. Current clinical factors can correctly predict therapy response in only half of the treated patients. Identification of proteins that are associated with tamoxifen resistance is a first step toward better response prediction and tailored treatment of patients. In the present study we intended to identify putative protein biomarkers indicative of tamoxifen therapy resistance in breast cancer using nano-LC coupled with FTICR MS. Comparative proteome analysis was performed on approximately 5,500 pooled tumor cells (corresponding to approximately 550 ng of protein lysate/analysis) obtained through laser capture microdissection (LCM) from two independently processed data sets (n = 24 and n = 27) containing both tamoxifen therapy-sensitive and therapy-resistant tumors. Peptides and proteins were identified by matching mass and elution time of newly acquired LC-MS features to information in previously generated accurate mass and time tag reference databases. A total of 17,263 unique peptides were identified that corresponded to 2,556 non-redundant proteins identified with > or = 2 peptides. 1,713 overlapping proteins between the two data sets were used for further analysis. Comparative proteome analysis revealed 100 putatively differentially abundant proteins between tamoxifen-sensitive and tamoxifen-resistant tumors. The presence and relative abundance for 47 differentially abundant proteins were verified by targeted nano-LC-MS/MS in a selection of unpooled, non-microdissected discovery set tumor tissue extracts. ENPP1, EIF3E, and GNB4 were significantly associated with progression-free survival upon tamoxifen treatment for recurrent disease. Differential abundance of our top discriminating protein, extracellular matrix metalloproteinase inducer, was validated by tissue microarray in an independent patient cohort (n = 156). Extracellular matrix metalloproteinase inducer levels were higher in therapy-resistant tumors and significantly associated with an earlier tumor progression following first line tamoxifen treatment (hazard ratio, 1.87; 95% confidence interval, 1.25-2.80; p = 0.002). In summary, comparative proteomics performed on laser capture microdissection-derived breast tumor cells using nano-LC-FTICR MS technology revealed a set of putative biomarkers associated with tamoxifen therapy resistance in recurrent breast cancer.

Method of preparing a tunable-focus liquid-crystal (LC) lens

NASA Astrophysics Data System (ADS)

Li, Xiaolong; Zhou, Zuowei; Ren, Hongwen

2018-02-01

A liquid crystal (LC) lens is prepared by controlling the alignment of a LC using a homogeneous polyimide (PI) layer and a homeotropic PI layer. The rubbed homogeneous PI layer has a concave surface and the homeotropic PI layer is flat. The LC sandwiched between the two PI layers obtains a hybrid alignment which has the largest gradient of refractive index (GRIN) distribution. The LC layer exhibits a lens character because of its convex shape. Since the effective refractive index of the LC is larger than that of the homogeneous PI, the LC lens can focus a light with the shortest focal length in the voltage-off state. By applying an external voltage, the LC molecules can be reoriented along the electric field. As a result, the focal length of the LC lens is reduced. The focal length of the LC lens can be tuned from 30 to 120 μm when the voltage is changed from 0 to 7 Vrms. This LC lens has the advantages of no threshold, low operating voltage, and simple fabrication.

Calculations with the quasirelativistic local-spin-density-functional theory for high-Z atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guo, Y.; Whitehead, M.A.

1988-10-01

The generalized-exchange local-spin-density-functional theory (LSD-GX) with relativistic corrections of the mass velocity and Darwin terms has been used to calculate statistical total energies for the neutral atoms, the positive ions, and the negative ions for high-Z elements. The effect of the correlation and relaxation correction on the statistical total energy is discussed. Comparing the calculated results for the ionization potentials and electron affinities for the atoms (atomic number Z from 37 to 56 and 72 to 80) with experiment, shows that for the atoms rubidium to barium both the LSD-GX and the quasirelativistic LSD-GX, with self-interaction correction, Gopinathan, Whitehead, andmore » Bogdanovic's Fermi-hole parameters (Phys. Rev. A 14, 1 (1976)), and Vosko, Wilk, and Nusair's correlation correction (Can. J. Phys. 58, 1200 (1980)), are very good methods for calculating ionization potentials and electron affinities. For the atoms hafnium to mercury the relativistic effect has to be considered.« less

Molluscicidal activities of aqueous extract of the sea anemone Parasicyonis actinostoloides against vector snails Bulinus truncatus and Lymnaea natalensis.

PubMed

el-Sayed, Kamelia Abass

2006-08-01

The aqueous extract of the sea anemone Parasicyonis actinostoloides showed molluscicidal effect against vector snails of Schistosoma hacematobium and Fasciola gigantica after 24 hours of exposure. LC50) and LC90 values for P. actinostoloides were 40 & 78.6 ppm for B. runcatus and 46.6 & 86.5 ppm for L. natalensis respectively. The effect of continuously exposure of B. truncatits and L. naltlensis to sublethal aqueous extract concentrations (LC0, LC10 & LC25) on survival rate, egg production and on infectivity of miracidia to infection with S. haematobium and F. gigantica were studied. The data showed that no B. truncatus survived more than 42, 32 & 27 days after exposure with a mean life span of 18.5, 13.3 & 11.1 days respectively. The death rate of B. truncatus with LC0 was highly significant as compared to treatment with LC10 & LC25 (p < 0.01). L. natalensis were more susceptible to the effect of aqueous extract than B. truncatus. LC0, LC10 & LC25, extract killed all L. natalensis through 32, 27 & 22 days. The mean life span of those exposed to LC0 was 12.37 days, high significant when compared with treated LC10 & LC25 ones (p < 0.01). The cumulative mortality rates of B. truncatus and L. natalensis in controls during the experimental study (52 days) was 60% & 75%, respectively. Egg production of B. truncatius and L. natalensis was not affected by sublethal concentrations. Control snails layed significantly higher no. of eggs than treated ones. B. truncatus stopped egg laying 17 days after exposure to LC25. those treated with LC10 & LC0 ceased to deposit eggs after 22 & 27 days respectively. The percent reduction in egg laying capacity of B. truncatus treated with LC0, LC10 & LC25 compared to controls was 77.1%, 93.2% & 92.8% respectively (p < 0.01). Similar reduction in egg production of treated L. natalensis cornpared to controls occurred, the percent reduction in egg production of snails treated with LC0, LC10 & LC25 in relation to controls was 78.4%, 92.4% & 94.7% respectively. Sublethal concentrations of aqueous extract of P. actinostoloides affected hatchability of B. truncatus and L. natalensis eggs. The data showed that eggs of B. truncatus and L. natalensis can hatch in all tested concentrations but with different rates. The eggs' hatchability in snails exposed to LC0, LCIo & LC25 extract at 5 days old was 44%, 38% & 30% in B. truncatus respectively. In L. natalensis eggs, the corresponding rates were lower 28%, 24% & 18% respectively. The infection of B. truncatuts and L. natalensis with S. haematobium n and F. giganlica miracidia was greatly reduced by the sublethal concentrations of aqueous extract of P. actinostoloides. The reduction of infection rate increased with the increased of sublethal concentrations. In B. truncatus the reduction was 43.2%, 57.6% & 76.6% compared to controls and in L. natalensis was 56.3%, 70.2% & 77.4%, respectively.

Nanoporous Films with Sub-10 nm in Pore Size from Acid-Cleavable Block Copolymers.

PubMed

Li, Yayuan; Xu, Yawei; Cao, Shubo; Zhao, Yongbin; Qu, Ting; Iyoda, Tomokazu; Chen, Aihua

2017-03-01

Nanoporous thin films with pore size of sub-10 nm are fabricated using an acid-cleavable block copolymer (BCP), a benzoic imine junction between poly(ethylene oxide) (PEO) and poly(methacrylate) (PMAAz) bearing an azobenzene side chain (denoted as PEO-bei-PMAAz) as the precursor. After a thermal annealing, the block copolymers are self-assembled to form highly ordered PEO cylinders within a PMAAz matrix normal to the film, even in the case of low BCP molecular weight due to the existing of the liquid crystalline (LC) azobenzene rigid segment. Thus, PMAAz thin films with pore size of ≈7 nm and density of ≈10 12 cm -2 are obtained after removal of the PEO minor phase by breaking the benzoic imine junction under mild acidic conditions. This work enriches the nanoporous polymer films from BCP precursors and introduces the LC property as a functionality which can further enhance the mechanical properties of the films and broaden their applications. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Synthesis of liquid crystal silane-functionalized gold nanoparticles and their effects on the optical and electro-optic properties of a structurally related nematic liquid crystal.

PubMed

Mirzaei, Javad; Urbanski, Martin; Kitzerow, Heinz-S; Hegmann, Torsten

2014-05-19

Chemically and thermally robust liquid crystal silane-functionalized gold nanoparticles (i.e. AuNP1-AuNP3) were synthesized through silane conjugation. Colloidal dispersions of these particles with mesogenic ligands that are structurally identical (as in AuNP1, AuNP2) or compatible (as in AuNP3) with molecules of the nematic liquid crystal (N-LC) host showed superior colloidal stability and dispersibility. The thermal, optical, and electro-optic behaviors of the N-LC composites at different concentrations of each gold nanoparticle were investigated. All dispersions showed lower values for the rotational viscosity and elastic constant, but only AuNP3 with a dissimilar structure between the nanoparticle ligand and the host displayed the most drastic thermal effects and overall strongest impact on the electro-optic properties of the host. The observed results were explained considering both the structure and the density of the surface ligands of each gold nanoparticle. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Plasmon dispersion and Coulomb drag in low-density electron bi-layers

NASA Astrophysics Data System (ADS)

Badalyan, S. M.; Kim, C. S.; Vignale, G.; Senatore, G.

2007-03-01

We investigate the effect of exchange and correlation (xc) on the plasmon spectrum and the Coulomb drag between spatially separated low-density two-dimensional electron layers. We adopt a new approach, which employs dynamic xc kernels in the calculation of the bi-layer plasmon spectra and of the plasmon-mediated drag, and static many-body local field factors in the calculation of the particle-hole contribution to the drag. We observe that both optical and acoustical plasmon modes are strongly affected by xc corrections and shift in opposite directions with decreasing density. This is in stark contrast with the tendency observed within the random phase approximation (RPA). We find that the introduction of xc corrections results in a significant enhancement of the transresistivity and qualitative changes in its temperature dependence. In particular, the large high-temperature plasmon peak that is present in the RPA is found to disappear when the xc corrections are included. Our numerical results are in good agreement with the results of recent experiments by M. Kellogg et al., Solid State Commun. 123, 515 (2002).

Surface density of quasars in two high-latitude fields

NASA Technical Reports Server (NTRS)

Usher, P. D.; Green, R. F.; Huang, K. L.; Warnock, A., III

1983-01-01

Fourty-four objects selected for ultraviolet excess have been identified spectroscopically. The objects lie in two Palomar 1.2 m Schmidt fields in the north galactic polar cap, one of 7.7 sq deg centered on Kapteyn Selected Area 29, the other of 36 sq deg centered on SA 55. The objects are characterized by Color Classes (CC) 1A, 1, 1B, 1C, 2, and 3. Quasars comprise 75 percent of the CC 1A objects and 44 percent of the objects in the SA 29 field. Twelve quasars in the SA 29 field comprise a complete sample to B = 18.5 mag, and given an uncorrected surface density of 1.6 quasars/sq deg. This value is essentially that derived by Sandage (1969). Corrections are applied to account for the lack of high redshift quasars. An empirical correction is derived to account for lack of simultaneity in selection and photometry. A corrected lower limit to the surface density is estimated to be 1.85 quasars/sq deg to B = 18.5 mag.

Density functional theory and chromium: Insights from the dimers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Würdemann, Rolf; Kristoffersen, Henrik H.; Moseler, Michael

2015-03-28

The binding in small Cr clusters is re-investigated, where the correct description of the dimer in three charge states is used as criterion to assign the most suitable density functional theory approximation. The difficulty in chromium arises from the subtle interplay between energy gain from hybridization and energetic cost due to exchange between s and d based molecular orbitals. Variations in published bond lengths and binding energies are shown to arise from insufficient numerical representation of electron density and Kohn-Sham wave-functions. The best functional performance is found for gradient corrected (GGA) functionals and meta-GGAs, where we find severe differences betweenmore » functionals from the same family due to the importance of exchange. Only the “best fit” from Bayesian error estimation is able to predict the correct energetics for all three charge states unambiguously. With this knowledge, we predict small bond-lengths to be exclusively present in Cr{sub 2} and Cr{sub 2}{sup −}. Already for the dimer cation, solely long bond-lengths appear, similar to what is found in the trimer and in chromium bulk.« less

The role of iron and copper molecules in the neuronal vulnerability of locus coeruleus and substantia nigra during aging

PubMed Central

Zecca, Luigi; Stroppolo, Antonella; Gatti, Alberto; Tampellini, Davide; Toscani, Marco; Gallorini, Mario; Giaveri, Giuseppe; Arosio, Paolo; Santambrogio, Paolo; Fariello, Ruggero G.; Karatekin, Erdem; Kleinman, Mark H.; Turro, Nicholas; Hornykiewicz, Oleh; Zucca, Fabio A.

2004-01-01

In this study, a comparative analysis of metal-related neuronal vulnerability was performed in two brainstem nuclei, the locus coeruleus (LC) and substantia nigra (SN), known targets of the etiological noxae in Parkinson's disease and related disorders. LC and SN pars compacta neurons both degenerate in Parkinson's disease and other Parkinsonisms; however, LC neurons are comparatively less affected and with a variable degree of involvement. In this study, iron, copper, and their major molecular forms like ferritins, ceruloplasmin, neuromelanin (NM), manganese-superoxide dismutase (SOD), and copper/zinc-SOD were measured in LC and SN of normal subjects at different ages. Iron content in LC was much lower than that in SN, and the ratio heavy-chain ferritin/iron in LC was higher than in the SN. The NM concentration was similar in LC and SN, but the iron content in NM of LC was much lower than SN. In both regions, heavy- and light-chain ferritins were present only in glia and were not detectable in neurons. These data suggest that in LC neurons, the iron mobilization and toxicity is lower than that in SN and is efficiently buffered by NM. The bigger damage occurring in SN could be related to the higher content of iron. Ferritins accomplish the same function of buffering iron in glial cells. Ceruloplasmin levels were similar in LC and SN, but copper was higher in LC. However, the copper content in NM of LC was higher than that of SN, indicating a higher copper mobilization in LC neurons. Manganese-SOD and copper/zinc-SOD had similar age trend in LC and SN. These results may explain at least one of the reasons underlying lower vulnerability of LC compared to SN in Parkinsonian syndromes. PMID:15210960

Series approximation to probability densities

NASA Astrophysics Data System (ADS)

Cohen, L.

2018-04-01

One of the historical and fundamental uses of the Edgeworth and Gram-Charlier series is to "correct" a Gaussian density when it is determined that the probability density under consideration has moments that do not correspond to the Gaussian [5, 6]. There is a fundamental difficulty with these methods in that if the series are truncated, then the resulting approximate density is not manifestly positive. The aim of this paper is to attempt to expand a probability density so that if it is truncated it will still be manifestly positive.

Importance of the Decompensative Correction of the Gravity Field for Study of the Upper Crust: Application to the Arabian Plate and Surroundings

NASA Astrophysics Data System (ADS)

Kaban, Mikhail K.; El Khrepy, Sami; Al-Arifi, Nassir

2017-01-01

The isostatic correction represents one of the most useful "geological" reduction methods of the gravity field. With this correction it is possible to remove a significant part of the effect of deep density heterogeneity, which dominates in the Bouguer gravity anomalies. However, even this reduction does not show the full gravity effect of unknown anomalies in the upper crust since their impact is substantially reduced by the isostatic compensation. We analyze a so-called decompensative correction of the isostatic anomalies, which provides a possibility to separate these effects. It was demonstrated that this correction is very significant at the mid-range wavelengths and may exceed 100 m/s2 (mGal), therefore ignoring this effect would lead to wrong conclusions about the upper crust structure. At the same time, the decompensative correction is very sensitive to the compensation depth and effective elastic thickness of the lithosphere. Therefore, these parameters should be properly determined based on other studies. Based on this technique, we estimate the decompensative correction for the Arabian plate and surrounding regions. The amplitude of the decompensative anomalies reaches ±250 m/s2 10-5 (mGal), evidencing for both, large density anomalies of the upper crust (including sediments) and strong isostatic disturbances of the lithosphere. These results improve the knowledge about the crustal structure in the Middle East.

The performance of the progressive resolution optimizer (PRO) for RapidArc planning in targets with low-density media.

PubMed

Kan, Monica W K; Leung, Lucullus H T; Yu, Peter K N

2013-11-04

A new version of progressive resolution optimizer (PRO) with an option of air cavity correction has been implemented for RapidArc volumetric-modulated arc therapy (RA). The purpose of this study was to compare the performance of this new PRO with the use of air cavity correction option (PRO10_air) against the one without the use of the air cavity correction option (PRO10_no-air) for RapidArc planning in targets with low-density media of different sizes and complexities. The performance of PRO10_no-air and PRO10_air was initially compared using single-arc plans created for four different simple heterogeneous phantoms with virtual targets and organs at risk. Multiple-arc planning of 12 real patients having nasopharyngeal carcinomas (NPC) and ten patients having non-small cell lung cancer (NSCLC) were then performed using the above two options for further comparison. Dose calculations were performed using both the Acuros XB (AXB) algorithm with the dose to medium option and the analytical anisotropic algorithm (AAA). The effect of using intermediate dose option after the first optimization cycle in PRO10_air and PRO10_no-air was also investigated and compared. Plans were evaluated and compared using target dose coverage, critical organ sparing, conformity index, and dose homogeneity index. For NSCLC cases or cases for which large volumes of low-density media were present in or adjacent to the target volume, the use of the air cavity correction option in PRO10 was shown to be beneficial. For NPC cases or cases for which small volumes of both low- and high-density media existed in the target volume, the use of air cavity correction in PRO10 did not improve the plan quality. Based on the AXB dose calculation results, the use of PRO10_air could produce up to 18% less coverage to the bony structures of the planning target volumes for NPC cases. When the intermediate dose option in PRO10 was used, there was negligible difference observed in plan quality between optimizations with and without using the air cavity correction option.

Asteroseismic modelling of solar-type stars: internal systematics from input physics and surface correction methods

NASA Astrophysics Data System (ADS)

Nsamba, B.; Campante, T. L.; Monteiro, M. J. P. F. G.; Cunha, M. S.; Rendle, B. M.; Reese, D. R.; Verma, K.

2018-07-01

Asteroseismic forward modelling techniques are being used to determine fundamental properties (e.g. mass, radius, and age) of solar-type stars. The need to take into account all possible sources of error is of paramount importance towards a robust determination of stellar properties. We present a study of 34 solar-type stars for which high signal-to-noise asteroseismic data are available from multiyear Kepler photometry. We explore the internal systematics on the stellar properties, that is associated with the uncertainty in the input physics used to construct the stellar models. In particular, we explore the systematics arising from (i) the inclusion of the diffusion of helium and heavy elements; (ii) the uncertainty in solar metallicity mixture; and (iii) different surface correction methods used in optimization/fitting procedures. The systematics arising from comparing results of models with and without diffusion are found to be 0.5 per cent, 0.8 per cent, 2.1 per cent, and 16 per cent in mean density, radius, mass, and age, respectively. The internal systematics in age are significantly larger than the statistical uncertainties. We find the internal systematics resulting from the uncertainty in solar metallicity mixture to be 0.7 per cent in mean density, 0.5 per cent in radius, 1.4 per cent in mass, and 6.7 per cent in age. The surface correction method by Sonoi et al. and Ball & Gizon's two-term correction produce the lowest internal systematics among the different correction methods, namely, ˜1 per cent, ˜1 per cent, ˜2 per cent, and ˜8 per cent in mean density, radius, mass, and age, respectively. Stellar masses obtained using the surface correction methods by Kjeldsen et al. and Ball & Gizon's one-term correction are systematically higher than those obtained using frequency ratios.

The effect of ambient pressure on well chamber response: Monte Carlo calculated results for the HDR 1000 plus.

PubMed

Bohm, Tim D; Griffin, Sheridan L; DeLuca, Paul M; DeWerd, Larry A

2005-04-01

The determination of the air kerma strength of a brachytherapy seed is necessary for effective treatment planning. Well ionization chambers are used on site at therapy clinics to determine the air kerma strength of seeds. In this work, the response of the Standard Imaging HDR 1000 Plus well chamber to ambient pressure is examined using Monte Carlo calculations. The experimental work examining the response of this chamber as well as other chambers is presented in a companion paper. The Monte Carlo results show that for low-energy photon sources, the application of the standard temperature pressure PTP correction factor produces an over-response at the reduced air densities/pressures corresponding to high elevations. With photon sources of 20 to 40 keV, the normalized PTP corrected chamber response is as much as 10% to 20% over unity for air densities/pressures corresponding to an elevation of 3048 m (10000 ft) above sea level. At air densities corresponding to an elevation of 1524 m (5000 ft), the normalized PTP-corrected chamber response is 5% to 10% over unity for these photon sources. With higher-energy photon sources (>100 keV), the normalized PTP corrected chamber response is near unity. For low-energy beta sources of 0.25 to 0.50 MeV, the normalized PTP-corrected chamber response is as much as 4% to 12% over unity for air densities/pressures corresponding to an elevation of 3048 m (10000 ft) above sea level. Higher-energy beta sources (>0.75 MeV) have a normalized PTP corrected chamber response near unity. Comparing calculated and measured chamber responses for common 103Pd- and 125I-based brachytherapy seeds show agreement to within 2.7% and 1.9%, respectively. Comparing MCNP calculated chamber responses with EGSnrc calculated chamber responses show agreement to within 3.1% at photon energies of 20 to 40 keV. We conclude that Monte Carlo transport calculations accurately model the response of this well chamber. Further, applying the standard PTP correction factor for this well chamber is insufficient in accounting for the change in chamber response with air pressure for low-energy (<100 keV) photon and low-energy (<0.75 MeV)beta sources.

The evolutionarily conserved interaction between LC3 and p62 selectively mediates autophagy-dependent degradation of mutant huntingtin.

PubMed

Tung, Ying-Tsen; Hsu, Wen-Ming; Lee, Hsinyu; Huang, Wei-Pang; Liao, Yung-Feng

2010-07-01

Mammalian p62/sequestosome-1 protein binds to both LC3, the mammalian homologue of yeast Atg8, and polyubiquitinated cargo proteins destined to undergo autophagy-mediated degradation. We previously identified a cargo receptor-binding domain in Atg8 that is essential for its interaction with the cargo receptor Atg19 in selective autophagic processes in yeast. We, thus, sought to determine whether this interaction is evolutionally conserved from yeast to mammals. Using an amino acid replacement approach, we demonstrate that cells expressing mutant LC3 (LC3-K30D, LC3-K51A, or LC3-L53A) all exhibit defective lipidation of LC3, a disrupted LC3-p62 interaction, and impaired autophagic degradation of p62, suggesting that the p62-binding site of LC3 is localized within an evolutionarily conserved domain. Importantly, whereas cells expressing these LC3 mutants exhibited similar overall autophagic activity comparable to that of cells expressing wild-type LC3, autophagy-mediated clearance of the aggregation-prone mutant Huntingtin was defective in the mutant-expressing cells. Together, these results suggest that p62 directly binds to the evolutionarily conserved cargo receptor-binding domain of Atg8/LC3 and selectively mediates the clearance of mutant Huntingtin.

Deep sequencing reveals microbiota dysbiosis of tongue coat in patients with liver carcinoma.

PubMed

Lu, Haifeng; Ren, Zhigang; Li, Ang; Zhang, Hua; Jiang, Jianwen; Xu, Shaoyan; Luo, Qixia; Zhou, Kai; Sun, Xiaoli; Zheng, Shusen; Li, Lanjuan

2016-09-08

Liver carcinoma (LC) is a common malignancy worldwide, associated with high morbidity and mortality. Characterizing microbiome profiles of tongue coat may provide useful insights and potential diagnostic marker for LC patients. Herein, we are the first time to investigate tongue coat microbiome of LC patients with cirrhosis based on 16S ribosomal RNA (rRNA) gene sequencing. After strict inclusion and exclusion criteria, 35 early LC patients with cirrhosis and 25 matched healthy subjects were enrolled. Microbiome diversity of tongue coat in LC patients was significantly increased shown by Shannon, Simpson and Chao 1 indexes. Microbiome on tongue coat was significantly distinguished LC patients from healthy subjects by principal component analysis. Tongue coat microbial profiles represented 38 operational taxonomic units assigned to 23 different genera, distinguishing LC patients. Linear discriminant analysis (LDA) effect size (LEfSe) reveals significant microbial dysbiosis of tongue coats in LC patients. Strikingly, Oribacterium and Fusobacterium could distinguish LC patients from healthy subjects. LEfSe outputs show microbial gene functions related to categories of nickel/iron_transport, amino_acid_transport, energy produced system and metabolism between LC patients and healthy subjects. These findings firstly identify microbiota dysbiosis of tongue coat in LC patients, may providing novel and non-invasive potential diagnostic biomarker of LC.

Deep sequencing reveals microbiota dysbiosis of tongue coat in patients with liver carcinoma

NASA Astrophysics Data System (ADS)

Lu, Haifeng; Ren, Zhigang; Li, Ang; Zhang, Hua; Jiang, Jianwen; Xu, Shaoyan; Luo, Qixia; Zhou, Kai; Sun, Xiaoli; Zheng, Shusen; Li, Lanjuan

2016-09-01

Liver carcinoma (LC) is a common malignancy worldwide, associated with high morbidity and mortality. Characterizing microbiome profiles of tongue coat may provide useful insights and potential diagnostic marker for LC patients. Herein, we are the first time to investigate tongue coat microbiome of LC patients with cirrhosis based on 16S ribosomal RNA (rRNA) gene sequencing. After strict inclusion and exclusion criteria, 35 early LC patients with cirrhosis and 25 matched healthy subjects were enrolled. Microbiome diversity of tongue coat in LC patients was significantly increased shown by Shannon, Simpson and Chao 1 indexes. Microbiome on tongue coat was significantly distinguished LC patients from healthy subjects by principal component analysis. Tongue coat microbial profiles represented 38 operational taxonomic units assigned to 23 different genera, distinguishing LC patients. Linear discriminant analysis (LDA) effect size (LEfSe) reveals significant microbial dysbiosis of tongue coats in LC patients. Strikingly, Oribacterium and Fusobacterium could distinguish LC patients from healthy subjects. LEfSe outputs show microbial gene functions related to categories of nickel/iron_transport, amino_acid_transport, energy produced system and metabolism between LC patients and healthy subjects. These findings firstly identify microbiota dysbiosis of tongue coat in LC patients, may providing novel and non-invasive potential diagnostic biomarker of LC.

The relativistic gravity train

NASA Astrophysics Data System (ADS)

Seel, Max

2018-05-01

The gravity train that takes 42.2 min from any point A to any other point B that is connected by a straight-line tunnel through Earth has captured the imagination more than most other applications in calculus or introductory physics courses. Brachystochron and, most recently, nonlinear density solutions have been discussed. Here relativistic corrections are presented. It is discussed how the corrections affect the time to fall through Earth, the Sun, a white dwarf, a neutron star, and—the ultimate limit—the difference in time measured by a moving, a stationary and the fiducial observer at infinity if the density of the sphere approaches the density of a black hole. The relativistic gravity train can serve as a problem with approximate and exact analytic solutions and as numerical exercise in any introductory course on relativity.

Band-gap corrected density functional theory calculations for InAs/GaSb type II superlattices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Jianwei; Zhang, Yong

2014-12-07

We performed pseudopotential based density functional theory (DFT) calculations for GaSb/InAs type II superlattices (T2SLs), with bandgap errors from the local density approximation mitigated by applying an empirical method to correct the bulk bandgaps. Specifically, this work (1) compared the calculated bandgaps with experimental data and non-self-consistent atomistic methods; (2) calculated the T2SL band structures with varying structural parameters; (3) investigated the interfacial effects associated with the no-common-atom heterostructure; and (4) studied the strain effect due to lattice mismatch between the two components. This work demonstrates the feasibility of applying the DFT method to more exotic heterostructures and defect problemsmore » related to this material system.« less

An investigation of meaningful understanding and effectiveness of the implementation of Piagetian and Ausubelian theories in physics instruction

NASA Astrophysics Data System (ADS)

Williams, Karen Ann

One section of college students (N = 25) enrolled in an algebra-based physics course was selected for a Piagetian-based learning cycle (LC) treatment while a second section (N = 25) studied in an Ausubelian-based meaningful verbal reception learning treatment (MVRL). This study examined the students' overall (concept + problem solving + mental model) meaningful understanding of force, density/Archimedes Principle, and heat. Also examined were students' meaningful understanding as measured by conceptual questions, problems, and mental models. In addition, students' learning orientations were examined. There were no significant posttest differences between the LC and MVRL groups for students' meaningful understanding or learning orientation. Piagetian and Ausubelian theories explain meaningful understanding for each treatment. Students from each treatment increased their meaningful understanding. However, neither group altered their learning orientation. The results of meaningful understanding as measured by conceptual questions, problem solving, and mental models were mixed. Differences were attributed to the weaknesses and strengths of each treatment. This research also examined four variables (treatment, reasoning ability, learning orientation, and prior knowledge) to find which best predicted students' overall meaningful understanding of physics concepts. None of these variables were significant predictors at the.05 level. However, when the same variables were used to predict students' specific understanding (i.e. concept, problem solving, or mental model understanding), the results were mixed. For forces and density/Archimedes Principle, prior knowledge and reasoning ability significantly predicted students' conceptual understanding. For heat, however, reasoning ability was the only significant predictor of concept understanding. Reasoning ability and treatment were significant predictors of students' problem solving for heat and forces. For density/Archimedes Principle, treatment was the only significant predictor of students' problem solving. None of the variables were significant predictors of mental model understanding. This research suggested that Piaget and Ausubel used different terminology to describe learning yet these theories are similar. Further research is needed to validate this premise and validate the blending of the two theories.

Light and Color Curve Properties of Type Ia Supernovae: Theory Versus Observations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hoeflich, P.; Hsiao, E. Y.; Ashall, C.

We study the optical light curve (LC) relations of Type Ia supernovae (SNe Ia) for their use in cosmology using high-quality photometry published by the Carnegie Supernova Project (CSP-I). We revisit the classical luminosity decline rate (Δ m {sub 15}) relation and the Lira relation, as well as investigate the time evolution of the ( B − V ) color and B ( B − V ), which serves as the basis of the color–stretch relation and Color–MAgnitude Intercept Calibrations (CMAGIC). Our analysis is based on explosion and radiation transport simulations for spherically symmetric delayed-detonation models (DDT) producing normal-bright andmore » subluminous SNe Ia. Empirical LC relations can be understood as having the same physical underpinnings, i.e., opacities, ionization balances in the photosphere, and radioactive energy deposition changing with time from below to above the photosphere. Some three to four weeks past maximum, the photosphere recedes to {sup 56}Ni-rich layers of similar density structure, leading to a similar color evolution. An important secondary parameter is the central density ρ {sub c} of the WD because at higher densities, more electron-capture elements are produced at the expense of {sup 56}Ni production. This results in a Δ m {sub 15} spread of 0.1 mag in normal-bright and 0.7 mag in subluminous SNe Ia and ≈0.2 mag in the Lira relation. We show why color–magnitude diagrams emphasize the transition between physical regimes and enable the construction of templates that depend mostly on Δ m {sub 15} with little dispersion in both the CSP-I sample and our DDT models. This allows intrinsic SN Ia variations to be separated from the interstellar reddening characterized by E ( B − V ) and R {sub B}. Invoking different scenarios causes a wide spread in empirical relations, which may suggest one dominant scenario.« less

Simulation of elution profiles in liquid chromatography - II: Investigation of injection volume overload under gradient elution conditions applied to second dimension separations in two-dimensional liquid chromatography.

PubMed

Stoll, Dwight R; Sajulga, Ray W; Voigt, Bryan N; Larson, Eli J; Jeong, Lena N; Rutan, Sarah C

2017-11-10

An important research direction in the continued development of two-dimensional liquid chromatography (2D-LC) is to improve the detection sensitivity of the method. This is especially important in applications where injection of large volumes of effluent from the first dimension ( 1 D) column into the second dimension ( 2 D) column leads to severe 2 D peak broadening and peak shape distortion. For example, this is common when coupling two reversed-phase columns and the organic solvent content of the 1 D mobile phase overwhelms the 2 D column with each injection of 1 D effluent, leading to low resolution in the second dimension. In a previous study we validated a simulation approach based on the Craig distribution model and adapted from the work of Czok and Guiochon [1] that enabled accurate simulation of simple isocratic and gradient separations with very small injection volumes, and isocratic separations with mismatched injection and mobile phase solvents [2]. In the present study we have extended this simulation approach to simulate separations relevant to 2D-LC. Specifically, we have focused on simulating 2 D separations where gradient elution conditions are used, there is mismatch between the sample solvent and the starting point in the gradient elution program, injection volumes approach or even exceed the dead volume of the 2 D column, and the extent of sample loop filling is varied. To validate this simulation we have compared results from simulations and experiments for 101 different conditions, including variation in injection volume (0.4-80μL), loop filling level (25-100%), and degree of mismatch between sample organic solvent and the starting point in the gradient elution program (-20 to +20% ACN). We find that that the simulation is accurate enough (median errors in retention time and peak width of -1.0 and -4.9%, without corrections for extra-column dispersion) to be useful in guiding optimization of 2D-LC separations. However, this requires that real injection profiles obtained from 2D-LC interface valves are used to simulate the introduction of samples into the 2 D column. These profiles are highly asymmetric - simulation using simple rectangular pulses leads to peak widths that are far too narrow under many conditions. We believe the simulation approach developed here will be useful for addressing practical questions in the development of 2D-LC methods. Copyright © 2017 Elsevier B.V. All rights reserved.

Late Pleistocene Leeuwin Current Variability: Multi-Species Foraminiferal Isotope Records from IODP Site U1460, SW Australian Shelf

NASA Astrophysics Data System (ADS)

Stolfi, C.; Christensen, B. A.; Groeneveld, J.; Pacelli, L.; Thapa, D.; Henderiks, J.; De Vleeschouwer, D.; Petrick, B.; Bogus, K.; Fulthorpe, C.; Gallagher, S. J.; Expedition 356 Scientists, I.

2016-12-01

Australian climate, drought and precipitation, is tightly linked to the position of the Leeuwin Current (LC) and larger scale weather phenomena such as ENSO and the Indian Ocean Dipole, both of which are characterized by sea surface temperature (SST) variations. If the LC is weak, then cooler SST are present along the western shelf and a negative-like phase of IOD on Australia results in drought (Saji et al. 2009). Previous studies of the last 0.5 Myr indicate the LC was present north of the Western Cape, in both glacial and interglacial periods. This study presents a record from south of the Western Cape at IODP Expedition 356 Site U1460 in the northern Perth Basin. Hemipelagic Site U1460 (27.4°S; 112.9°E; 214 m. w.d.) is under the influence of both the LC and the Western Australian Current (WAC) and impacted by strong Westerly winds and associated winter rains. Samples were taken at 1.5 m intervals from cores 1F-57F (0-267m), washed (63 µm) and picked for planktonic (G. sacculifer, G. ruber, G. inflata, N. dutertrei) and benthic (Cibicides spp. and U. peregrina) foraminiferal species. Stable isotopes were measured at MARUM, Bremen University using a Finnigan MAT 251 mass spectrometer with a Kiel device, and corrected for species-specific disequilibrium effects. The δ18O values are interpreted as temperature (Spooner et al., 2011); ages are constrained by shipboard biostratigraphy. The surface waters cooled during glacial periods suggesting the Leeuwin Current did not reach south of the Western Cape, or was significantly cooler. The δ18O signals for N. dutertrei and G. inflata, deeper-dwelling species, converge with surface water values during glacial periods, suggesting a deeper thermocline. This may point to a strengthened WAC during glacial periods, although lower sea level may also have influenced thermocline development. The impact of the LC on modern Australian climate provides an opportunity to evaluate climate in SW Australia in the Late Pleistocene. Spooner, M.I., De Deckker, P., Barrows, T.T., Fifield, L.K., 2011. The behaviour of the Leeuwin Current offshore NW Australia during the last five glacial-interglacial cycles. Glob. Planet. Change 75, 119e132. Saji N.H., Goswami B.N., Vinayachandran P.N., Yamagata T., 1999: A dipole mode in the tropical Indian Ocean, Nature, 401, 360-363.

SU-G-IeP1-06: Estimating Relative Tissue Density From Quantitative MR Images: A Novel Perspective for MRI-Only Heterogeneity Corrected Dose Calculation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Soliman, A; Hashemi, M; Safigholi, H

Purpose: To explore the feasibility of extracting the relative density from quantitative MRI measurements as well as estimate a correlation between the extracted measures and CT Hounsfield units. Methods: MRI has the ability to separate water and fat signals, producing two separate images for each component. By performing appropriate corrections on the separated images, quantitative measurement of water and fat mass density can be estimated. This work aims to test this hypothesis on 1.5T.Peanut oil was used as fat-representative, while agar as water-representative. Gadolinium Chloride III and Sodium Chloride were added to the agar solution to adjust the relaxation timesmore » and the medium conductivity, respectively. Peanut oil was added to the agar solution with different percentages: 0%, 3%, 5%, 10%, 20%, 30%, 40%, 50%, 60%, 70%, 80%, 90% and 100%. The phantom was scanned on 1.5T GE Optima 450W with the body coil using a multigradient echo sequences. Water/fat separation were performed while correcting for main field (B0) inhomogeneity and T{sub 2}* relaxation time. B1+ inhomogeneities were ignored. The phantom was subsequently scanned on a Philips Brilliance CT Big Bore. MR-corrected fat signal from all vials were normalized to 100% fat signal. CT Hounsfield values were then compared to those obtained from the normalized MR-corrected fat values as well as to the phantom for validation. Results: Good agreement were found between CT HU and the MR-extracted fat values (R{sup 2} = 0.98). CT HU also showed excellent agreement with the prepared fat fractions (R{sup 2}=0.99). Vials with 70%, 80%, and 90% fat percentages showed inhomogeneous distributions, however their results were included for completion. Conclusion: Quantitative MRI water/fat imaging can be potentially used to extract the relative tissue density. Further in-vivo validation are required.« less

Publisher Correction: Sumatran tiger survival threatened by deforestation despite increasing densities in parks.

PubMed

Luskin, Matthew Scott; Albert, Wido Rizki; Tobler, Mathias W

2018-02-12

In the original version of the Article, reference 18 was incorrectly numbered as reference 30, and references 19 to 30 were incorrectly numbered as 18 to 29. These errors have now been corrected in the PDF and HTML versions of the manuscript.

THE MOLECULAR GAS DENSITY IN GALAXY CENTERS AND HOW IT CONNECTS TO BULGES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fisher, David B.; Bolatto, Alberto; Drory, Niv

2013-02-20

In this paper we present gas density, star formation rate (SFR), stellar masses, and bulge-disk decompositions for a sample of 60 galaxies. Our sample is the combined sample of the BIMA SONG, CARMA STING, and PdBI NUGA surveys. We study the effect of using CO-to-H{sub 2} conversion factors that depend on the CO surface brightness, and also that of correcting SFRs for diffuse emission from old stellar populations. We estimate that SFRs in bulges are typically lower by 20% when correcting for diffuse emission. Using the surface brightness dependent conversion factor, we find that over half of the galaxies inmore » our sample have {Sigma}{sub mol} > 100 M {sub Sun} pc{sup -2}. Though our sample is not complete in any sense, our results are enough to rule out the assumption that bulges are uniformly gas-poor systems. We find a trend between gas density of bulges and bulge Sersic index; bulges with lower Sersic index have higher gas density. Those bulges with low Sersic index (pseudobulges) have gas fractions that are similar to that of disks. Conversely, the typical molecular gas fraction in classical bulges is more similar to that of an elliptical galaxy. We also find that there is a strong correlation between bulges with the highest gas surface density and the galaxy being barred. However, we also find that classical bulges with low gas surface density can be barred as well. Our results suggest that understanding the connection between the central surface density of gas in disk galaxies and the presence of bars should also take into account the total gas content of the galaxy. Finally, we show that when using the corrected SFRs and gas densities, the correlation between SFR surface density and gas surface density of bulges is similar to that of disks. This implies that at the scale of the bulges the timescale for converting gas into stars is comparable to those results found in disks.« less

Axial length variation impacts on retinal vessel density and foveal avascular zone area measurement using optical coherence tomography angiography

NASA Astrophysics Data System (ADS)

Sampson, Danuta M.; Gong, Peijun; An, Di; Menghini, Moreno; Hansen, Alex; Mackey, David A.; Sampson, David D.; Chen, Fred K.

2017-04-01

We examined the impact of axial length on superficial retinal vessel density (SRVD) and foveal avascular zone area (FAZA) measurement using optical coherence tomography angiography. The SRVD and FAZA were quantified before and after correction for magnification error associated with axial length variation. Although SRVD did not differ before and after correction for magnification error in the parafoveal region, change in foveal SRVD and FAZA were significant. This has implications for clinical trials outcome in diseased eyes where significant capillary dropout may occur in the parafovea.

Assessment of Modeled Received Sound Pressure Levels and Movements of Satellite-Tagged Odontocetes Exposed to Mid-Frequency Active Sonar at the Pacific Missile Range Facility: February 2011 Through February 2013

DTIC Science & Technology

2014-05-30

respectively; Argos User’s Manual). LC1 locations (i.e., with estimated error between 500 and 1,500 m), as well as LC0 , LCA, LCB, and LCZ locations (i.e...locations included four LC2 (i.e., with estimated error of  m), 10 LC1s (i.e., with estimated error of ə.5 km), and four LC0s (i.e., with undefined...from the 53C are considered in detail below. Argos LCs for the 24 locations associated with 53C sonar levels included four LC2, 11 LC1, 7 LC0 , and 2

Monolithic Integration of Two-Dimensional Liquid Chromatography-Capillary Electrophoresis and Electrospray Ionization on a Microfluidic Device

PubMed Central

Chambers, Andrew G.; Mellors, J. Scott; Henley, W. Hampton; Ramsey, J. Michael

2011-01-01

A microfluidic device capable of two-dimensional reversed-phase liquid chromatography-capillary electrophoresis with integrated electrospray ionization (LC-CE-ESI) for mass spectrometry (MS)-based proteomic applications is described. Traditional instrumentation was used for the LC sample injection and delivery of the LC mobile phase. The glass microfabricated device incorporated a sample-trapping region and an LC channel packed with reversed-phase particles. Rapid electrokinetic injections of the LC effluent into the CE dimension were performed at a cross channel intersection. The CE separation channel terminated at a corner of the square device, which functioned as an integrated electrospray tip. In addition to LC-CE-ESI, this device was used for LC-ESI without any instrumental modifications. To evaluate the system, LC-MS and LC-CE-MS analysis of protein digests were performed and compared. PMID:21214194

Laparoendoscopic management of concomitant gallbladder stones and common bile duct stones: what is the best technique?

PubMed

El-Geidie, Ahmed Abdel-Raouf

2011-08-01

The intraoperative use of endoscopic retrograde cholangiopancreatography (ERCP) during laparoscopic cholecystectomy (LC) is a safe, single-stage option for the management of concomitant gallstones (GS) and common bile duct stones (CBDS). This study aims to compare between 2 techniques of combined laparoendoscopic management, which are laparoendoscopic Rendez-vous (LC/LERV) technique and standard ERCP after the completion of LC intraoperative endoscopic sphincterotomy (IOES). Patients with GS and suspected CBDS were included. They were divided into 2 groups; LC/LERV and LC/IOES. Both groups were compared for failure of endoscopic sphincterotomy/stone extraction, operative time, conversion rate, mortality/morbidity, and length of hospital stay. Between October 2007 and February 2010, 98 patients with GS and CBDS were eligible for inclusion in the study. They were prospectively randomized into 2 groups; LC/LERV (N=45) and LC/IOES (N=53). There were no differences in preoperative parameters between both groups. There was a significant difference in operative time (shorter for LC/IOES). No difference was noted in success/failure rate, post-ERCP pancreatitis. Both Standard ERCP after the completion of LC and LC/LERV are valid single-session management for CBD stones, but LC-ERCP may be preferred.

Coupled electric fields in photorefractive driven liquid crystal hybrid cells - theory and numerical simulation

NASA Astrophysics Data System (ADS)

Moszczyński, P.; Walczak, A.; Marciniak, P.

2016-12-01

In cyclic articles previously published we described and analysed self-organized light fibres inside a liquid crystalline (LC) cell contained photosensitive polymer (PP) layer. Such asymmetric LC cell we call a hybrid LC cell. Light fibre arises along a laser beam path directed in plane of an LC cell. It means that a laser beam is parallel to photosensitive layer. We observed the asymmetric LC cell response on an external driving field polarization. Observation has been done for an AC field first. It is the reason we decided to carry out a detailed research for a DC driving field to obtain an LC cell response step by step. The properly prepared LC cell has been built with an isolating layer and garbage ions deletion. We proved by means of a physical model, as well as a numerical simulation that LC asymmetric response strongly depends on junction barriers between PP and LC layers. New parametric model for a junction barrier on PP/LC boundary has been proposed. Such model is very useful because of lack of proper conductivity and charge carriers of band structure data on LC material.

Down but Not Out: The Consequences of Pretangle Tau in the Locus Coeruleus

PubMed Central

Chalermpalanupap, Termpanit; Weinshenker, David

2017-01-01

Degeneration of locus coeruleus (LC) is an underappreciated hallmark of Alzheimer's disease (AD). The LC is the main source of norepinephrine (NE) in the forebrain, and its degeneration is highly correlated with cognitive impairment and amyloid-beta (Aβ) and tangle pathology. Hyperphosphorylated tau in the LC is among the first detectable AD-like neuropathology in the brain, and while the LC/NE system impacts multiple aspects of AD (e.g., cognition, neuropathology, and neuroinflammation), the functional consequences of hyperphosphorylated tau accrual on LC neurons are not known. Recent evidence suggests that LC neurons accumulate aberrant tau species for decades before frank LC cell body degeneration occurs in AD, suggesting that a therapeutic window exists. In this review, we combine the literature on how pathogenic tau affects forebrain neurons with the known properties and degeneration patterns of LC neurons to synthesize hypotheses on hyperphosphorylated tau-induced dysfunction of LC neurons and the prion-like spread of pretangle tau from the LC to the forebrain. We also propose novel experiments using both in vitro and in vivo models to address the many questions surrounding the impact of hyperphosphorylated tau on LC neurons in AD and its role in disease progression. PMID:29038736

Nucleocytoplasmic Distribution and Dynamics of the Autophagosome Marker EGFP-LC3

PubMed Central

Drake, Kimberly R.; Kang, Minchul; Kenworthy, Anne K.

2010-01-01

The process of autophagy involves the formation of autophagosomes, double-membrane structures that encapsulate cytosol. Microtubule-associated protein light chain 3 (LC3) was the first protein shown to specifically label autophagosomal membranes in mammalian cells, and subsequently EGFP-LC3 has become one of the most widely utilized reporters of autophagy. Although LC3 is currently thought to function primarily in the cytosol, the site of autophagosome formation, EGFP-LC3 often appears to be enriched in the nucleoplasm relative to the cytoplasm in published fluorescence images. However, the nuclear pool of EGFP-LC3 has not been specifically studied in previous reports, and mechanisms by which LC3 shuttles between the cytoplasm and nucleoplasm are currently unknown. In this study, we therefore investigated the regulation of the nucleo-cytoplasmic distribution of EGFP-LC3 in living cells. By quantitative fluorescence microscopy analysis, we demonstrate that soluble EGFP-LC3 is indeed enriched in the nucleus relative to the cytoplasm in two commonly studied cell lines, COS-7 and HeLa. Although LC3 contains a putative nuclear export signal (NES), inhibition of active nuclear export or mutation of the NES had no effect on the nucleo-cytoplasmic distribution of EGFP-LC3. Furthermore, FRAP analysis indicates that EGFP-LC3 undergoes limited passive nucleo-cytoplasmic transport under steady state conditions, and that the diffusional mobility of EGFP-LC3 was substantially slower in the nucleus and cytoplasm than predicted for a freely diffusing monomer. Induction of autophagy led to a visible decrease in levels of soluble EGFP-LC3 relative to autophagosome-bound protein, but had only modest effects on the nucleo-cytoplasmic ratio or diffusional mobility of the remaining soluble pools of EGFP-LC3. We conclude that the enrichment of soluble EGFP-LC3 in the nucleus is maintained independently of active nuclear export or induction of autophagy. Instead, incorporation of soluble EGFP-LC3 into large macromolecular complexes within both the cytoplasm and nucleus may prevent its rapid equilibrium between the two compartments. PMID:20352102

Non-Nuclear Alternatives to Monitoring Moisture-Density Response in Soils

DTIC Science & Technology

2013-03-01

devices can be done pretest or posttest , as they all provide a means to correct the raw field data readings. Moisture Density Indicator (M+DI) The...obtained from the soil nuclear density gauge. The devices and techniques that were tested are grouped into four broad families: nuclear, electrical...43  Details of device rejection based on errors .............................................................................. 43  Accuracy of

Insights Into Upland Cotton (Gossypium hirsutum L.) Genetic Recombination Based on 3 High-Density Single-Nucleotide Polymorphism and a Consensus Map Developed Independently With Common Parents. Genomics Insights

USDA-ARS?s Scientific Manuscript database

High-density linkage maps are vital to supporting the correct placement of scaffolds and gene sequences on chromosomes and fundamental to contemporary organismal research and scientific approaches to genetic improvement; high-density linkage maps are especially important in paleopolyploids with exce...

High accuracy satellite drag model (HASDM)

NASA Astrophysics Data System (ADS)

Storz, M.; Bowman, B.; Branson, J.

The dominant error source in the force models used to predict low perigee satellite trajectories is atmospheric drag. Errors in operational thermospheric density models cause significant errors in predicted satellite positions, since these models do not account for dynamic changes in atmospheric drag for orbit predictions. The Air Force Space Battlelab's High Accuracy Satellite Drag Model (HASDM) estimates and predicts (out three days) a dynamically varying high-resolution density field. HASDM includes the Dynamic Calibration Atmosphere (DCA) algorithm that solves for the phases and amplitudes of the diurnal, semidiurnal and terdiurnal variations of thermospheric density near real-time from the observed drag effects on a set of Low Earth Orbit (LEO) calibration satellites. The density correction is expressed as a function of latitude, local solar time and altitude. In HASDM, a time series prediction filter relates the extreme ultraviolet (EUV) energy index E10.7 and the geomagnetic storm index a p to the DCA density correction parameters. The E10.7 index is generated by the SOLAR2000 model, the first full spectrum model of solar irradiance. The estimated and predicted density fields will be used operationally to significantly improve the accuracy of predicted trajectories for all low perigee satellites.

High accuracy satellite drag model (HASDM)

NASA Astrophysics Data System (ADS)

Storz, Mark F.; Bowman, Bruce R.; Branson, Major James I.; Casali, Stephen J.; Tobiska, W. Kent

The dominant error source in force models used to predict low-perigee satellite trajectories is atmospheric drag. Errors in operational thermospheric density models cause significant errors in predicted satellite positions, since these models do not account for dynamic changes in atmospheric drag for orbit predictions. The Air Force Space Battlelab's High Accuracy Satellite Drag Model (HASDM) estimates and predicts (out three days) a dynamically varying global density field. HASDM includes the Dynamic Calibration Atmosphere (DCA) algorithm that solves for the phases and amplitudes of the diurnal and semidiurnal variations of thermospheric density near real-time from the observed drag effects on a set of Low Earth Orbit (LEO) calibration satellites. The density correction is expressed as a function of latitude, local solar time and altitude. In HASDM, a time series prediction filter relates the extreme ultraviolet (EUV) energy index E10.7 and the geomagnetic storm index ap, to the DCA density correction parameters. The E10.7 index is generated by the SOLAR2000 model, the first full spectrum model of solar irradiance. The estimated and predicted density fields will be used operationally to significantly improve the accuracy of predicted trajectories for all low-perigee satellites.

Fringe-jump corrected far infrared tangential interferometer/polarimeter for a real-time density feedback control system of NSTX plasmasa)

NASA Astrophysics Data System (ADS)

Juhn, J.-W.; Lee, K. C.; Hwang, Y. S.; Domier, C. W.; Luhmann, N. C.; Leblanc, B. P.; Mueller, D.; Gates, D. A.; Kaita, R.

2010-10-01

The far infrared tangential interferometer/polarimeter (FIReTIP) of the National Spherical Torus Experiment (NSTX) has been set up to provide reliable electron density signals for a real-time density feedback control system. This work consists of two main parts: suppression of the fringe jumps that have been prohibiting the plasma density from use in the direct feedback to actuators and the conceptual design of a density feedback control system including the FIReTIP, control hardware, and software that takes advantage of the NSTX plasma control system (PCS). By investigating numerous shot data after July 2009 when the new electronics were installed, fringe jumps in the FIReTIP are well characterized, and consequently the suppressing algorithms are working properly as shown in comparisons with the Thomson scattering diagnostic. This approach is also applicable to signals taken at a 5 kHz sampling rate, which is a fundamental constraint imposed by the digitizers providing inputs to the PCS. The fringe jump correction algorithm, as well as safety and feedback modules, will be included as submodules either in the gas injection system category or a new category of density in the PCS.

Lattice density functional theory for confined Ising fluids: comparison between different functional approximations in slit pore

NASA Astrophysics Data System (ADS)

Chen, Xueqian; Feng, Wei; Liu, Honglai; Hu, Ying

2016-09-01

In this paper, Lafuente and Cuesta's cluster density functional theory (CDFT) and lattice mean field approximation (LMFA) are formulated and compared within the framework of lattice density functional theory (LDFT). As a comparison, an LDFT based on our previous work on nonrandom correction to LMFA is also developed, where local density approximation is adopted on the correction. The numerical results of density distributions of an Ising fluid confined in a slit pore obtained from Monte Carlo simulation are used to check these functional approximations. Due to rational treatment on the coupling between site-excluding entropic effect and contact-attracting enthalpic effect by CDFT with Bethe-Peierls approximation (named as BPA-CDFT for short), the improvement of BPA-CDFT beyond LMFA is checked as expected. And it is interesting that our LDFT has a comparative accuracy with BPA-CDFT. Apparent differences between the profiles such as solvation force, excess adsorption quantity and interfacial tension from LMFA and non-LMFAs are found in our calculations. We also discuss some possible theoretical extensions of BPA-CDFT.

Quantum corrections to conductivity in graphene with vacancies

NASA Astrophysics Data System (ADS)

Araujo, E. N. D.; Brant, J. C.; Archanjo, B. S.; Medeiros-Ribeiro, G.; Alves, E. S.

2018-06-01

In this work, different regions of a graphene device were exposed to a 30 keV helium ion beam creating a series of alternating strips of vacancy-type defects and pristine graphene. From magnetoconductance measurements as function of temperature, density of carriers and density of strips we show that the electron-electron interaction is important to explain the logarithmic quantum corrections to the Drude conductivity in graphene with vacancies. It is known that vacancies in graphene behave as local magnetic moments that interact with the conduction electrons and leads to a logarithmic correction to the conductance through the Kondo effect. However, our work shows that it is necessary to account for the non-homogeneity of the sample to avoid misinterpretations about the Kondo physics due the difficulties in separating the electron-electron interaction from the Kondo effect.

Comparison of various liquid chromatographic methods involving UV and atmospheric pressure chemical ionization mass spectrometric detection for the efficient trace analysis of phenylurea herbicides in various types of water samples.

PubMed

van der Heeft, E; Dijkman, E; Baumann, R A; Hogendoorn, E A

2000-05-19

The performance of mass spectrometric (MS) detection and UV detection in combination with reversed-phase liquid chromatography without and with the use of coupled column RPLC (LC-LC) has been compared for the trace analysis of phenylurea herbicides in environmental waters. The selected samples of this comparative study originated from an inter-laboratory study. For both detection modes, a 50 mm x 4.6 mm I.D. column and a 100 mm x 4.6 mm I.D. column packed with 3 microm C18 were used as the first (C-1) and second (C-2) column, respectively. Atmospheric pressure chemical ionization mass spectrometry was performed on a magnetic sector instrument. The LC-LC-MS analysis was carried out on-line by means of direct large volume (11.7 ml) injection (LVI). The performance of both on-line (LVI, 4 ml of sample) and off-line LC-LC-UV (244 nm) analysis was investigated. The latter procedure consisted of a solid-phase extraction (SPE) of 250 ml of water sample on a 500 mg C18 cartridge. The comparative study showed that LC-LC-MS is more selective then LC-LC-UV and, in most cases, more sensitive. The LVI-LC-LC-MS approach combines direct quantification and confirmation of most of the analytes down to a level of 0.01 microg/l in water samples in less then 30 min. As regards LC-LC-UV, the off-line method appeared to be a more viable approach in comparison with the on-line procedure. This method allows the screening of phenylurea's in various types of water samples down to a level of at least 0.05 microg/l. On-line analysis with LVI provided marginal sensitivity (limits of detection of about 0.1 microg/l) and selectivity was sometimes less in case of surface water samples. Both the on-line LVI-LC-LC-MS method and the LC-LC-UV method using off-line SPE were validated by analysing a series of real-life reference samples. These samples were part of an inter-laboratory test and contained residues of herbicides ranging from 0.02 to 0.8 microg/l. Beside good correlation between the methods the data agreed very well with the true values of the samples.

Induction of ketosis in rats fed low-carbohydrate, high-fat diets depends on the relative abundance of dietary fat and protein.

PubMed

Bielohuby, Maximilian; Menhofer, Dominik; Kirchner, Henriette; Stoehr, Barbara J M; Müller, Timo D; Stock, Peggy; Hempel, Madlen; Stemmer, Kerstin; Pfluger, Paul T; Kienzle, Ellen; Christ, Bruno; Tschöp, Matthias H; Bidlingmaier, Martin

2011-01-01

Low-carbohydrate/high-fat diets (LC-HFDs) in rodent models have been implicated with both weight loss and as a therapeutic approach to treat neurological diseases. LC-HFDs are known to induce ketosis; however, systematic studies analyzing the impact of the macronutrient composition on ketosis induction and weight loss success are lacking. Male Wistar rats were pair-fed for 4 wk either a standard chow diet or one of three different LC-HFDs, which only differed in the relative abundance of fat and protein (percentages of fat/protein in dry matter: LC-75/10; LC-65/20; LC-55/30). We subsequently measured body composition by nuclear magnetic resonance (NMR), analyzed blood chemistry and urine acetone content, evaluated gene expression changes of key ketogenic and gluconeogenic genes, and measured energy expenditure (EE) and locomotor activity (LA) during the first 4 days and after 3 wk on the respective diets. Compared with chow, rats fed with LC-75/10, LC-65/20, and LC-55/30 gained significantly less body weight. Reductions in body weight were mainly due to lower lean body mass and paralleled by significantly increased fat mass. Levels of β-hydroxybutyate were significantly elevated feeding LC-75/10 and LC-65/20 but decreased in parallel to reductions in dietary fat. Acetone was about 16-fold higher with LC-75/10 only (P < 0.001). In contrast, rats fed with LC-55/30 were not ketotic. Serum fibroblast growth factor-21, hepatic mRNA expression of hydroxymethylglutaryl-CoA-lyase, peroxisome proliferator-activated receptor-γ coactivator-1α, and peroxisome proliferator-activated receptor-γ coactivator-1β were increased with LC-75/10 only. Expression of phosphoenolpyruvate carboxykinase and glucose-6-phosphatase was downregulated by 50-70% in LC-HF groups. Furthermore, EE and LA were significantly decreased in all groups fed with LC-HFDs after 3 wk on the diets. In rats, the absence of dietary carbohydrates per se does not induce ketosis. LC-HFDs must be high in fat, but also low in protein contents to be clearly ketogenic. Independent of the macronutrient composition, LC-HFD-induced weight loss is not due to increased EE and LA.

Remarkably efficient production of a highly insecticidal Chrysodeixis chalcites nucleopolyhedrovirus (ChchNPV) isolate in its homologous host.

PubMed

Bernal, Alexandra; Simón, Oihane; Williams, Trevor; Muñoz, Delia; Caballero, Primitivo

2018-01-03

A Chrysodeixis chalcites nucleopolyhedrovirus from the Canary Islands (ChchNPV-TF1) has proved to be effective for control of Chrysodeixis chalcites on banana crops. Commercialization of this virus as a bioinsecticide requires an efficient production system. The sixth instar (L 6 ) was the most suitable for virus production, producing 1.80 × 10 11 occlusion bodies (OB)/larva and showed a lower prevalence of cannibalism (5.4%) than fourth (L 4 ) or fifth (L 5 ) instars. Inoculation of L 6 at 24 h post molting produced six times more OB (5.72 × 10 11 OB/larva) than recently molted L 6 larvae (1.00 × 10 11 OB/larva). No significant differences were recorded in mean time to death (165-175 h) or OB production per larva (3.75 × 10 11 to 5.97 × 10 11 ) or per mg larval weight (1.30 × 10 11 to 2.11 × 10 9 ), in larvae inoculated with a range of inoculum concentrations (LC 50 -LC 90 ). Groups of infected L 6 larvae reared at a density of 150 larvae/container produced a greater total number of OBs (8.07 × 10 13 OB/container) than lower densities (25, 50 and 100 OB/container), and a similar number to containers with 200 inoculated larvae (8.43 × 10 13 OB/container). The processes described here allow efficient production of sufficient OBs to treat ∼ 40 ha of banana crops using the insects from a single container. © 2018 Society of Chemical Industry. © 2018 Society of Chemical Industry.

Publisher’s Note: “Multi-energy x-ray detector calibration for Te and impurity density (nZ) measurements of MCF plasmas” [Rev. Sci. Instrum. 87, 11E320 (2016)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maddox, J.; Pablant, N.; Efthimion, P.

2016-10-17

Correction Original Article: ISSN: 0034-6748, Rev. Sci. Instrum. 87, (2016) This article was originally published online on 12 August 2016 with the fourth author’s name listed as “L. Delgado”. It should have been “L. Delgado-Aparicio”. The author’s name appears correctly above. All online versions of the article were corrected on 7 September 2016; the article is correct as it appears in the printed version of the journal.

Combining extrapolation with ghost interaction correction in range-separated ensemble density functional theory for excited states

NASA Astrophysics Data System (ADS)

Alam, Md. Mehboob; Deur, Killian; Knecht, Stefan; Fromager, Emmanuel

2017-11-01

The extrapolation technique of Savin [J. Chem. Phys. 140, 18A509 (2014)], which was initially applied to range-separated ground-state-density-functional Hamiltonians, is adapted in this work to ghost-interaction-corrected (GIC) range-separated ensemble density-functional theory (eDFT) for excited states. While standard extrapolations rely on energies that decay as μ-2 in the large range-separation-parameter μ limit, we show analytically that (approximate) range-separated GIC ensemble energies converge more rapidly (as μ-3) towards their pure wavefunction theory values (μ → +∞ limit), thus requiring a different extrapolation correction. The purpose of such a correction is to further improve on the convergence and, consequently, to obtain more accurate excitation energies for a finite (and, in practice, relatively small) μ value. As a proof of concept, we apply the extrapolation method to He and small molecular systems (viz., H2, HeH+, and LiH), thus considering different types of excitations such as Rydberg, charge transfer, and double excitations. Potential energy profiles of the first three and four singlet Σ+ excitation energies in HeH+ and H2, respectively, are studied with a particular focus on avoided crossings for the latter. Finally, the extraction of individual state energies from the ensemble energy is discussed in the context of range-separated eDFT, as a perspective.

Spatially unresolved SED fitting can underestimate galaxy masses: a solution to the missing mass problem

NASA Astrophysics Data System (ADS)

Sorba, Robert; Sawicki, Marcin

2018-05-01

We perform spatially resolved, pixel-by-pixel Spectral Energy Distribution (SED) fitting on galaxies up to z ˜ 2.5 in the Hubble eXtreme Deep Field (XDF). Comparing stellar mass estimates from spatially resolved and spatially unresolved photometry we find that unresolved masses can be systematically underestimated by factors of up to 5. The ratio of the unresolved to resolved mass measurement depends on the galaxy's specific star formation rate (sSFR): at low sSFRs the bias is small, but above sSFR ˜ 10-9.5 yr-1 the discrepancy increases rapidly such that galaxies with sSFRs ˜ 10-8 yr-1 have unresolved mass estimates of only one-half to one-fifth of the resolved value. This result indicates that stellar masses estimated from spatially unresolved data sets need to be systematically corrected, in some cases by large amounts, and we provide an analytic prescription for applying this correction. We show that correcting stellar mass measurements for this bias changes the normalization and slope of the star-forming main sequence and reduces its intrinsic width; most dramatically, correcting for the mass bias increases the stellar mass density of the Universe at high redshift and can resolve the long-standing discrepancy between the directly measured cosmic SFR density at z ≳ 1 and that inferred from stellar mass densities (`the missing mass problem').

Clinical Implications of In Vivo Lamina Cribrosa Imaging in Glaucoma.

PubMed

Kim, Yong Woo; Jeoung, Jin Wook; Kim, Young Kook; Park, Ki Ho

2017-09-01

The lamina cribrosa (LC) is a multilayered, collagenous, sieve-like structure at the deep optic nerve head, and is presumed to be the primary site of axonal injury. According to biomechanical theory, intraocular pressure-induced posterior deformation of the LC causes blockage of axonal transport and alters the ocular blood flow, so that the axons of the retinal ganglion cells lead to apoptosis, which results in glaucomatous optic disc change. Although most of the research on the LC to date has been limited to experimental animal or histologic studies, the recent advances in optical coherence tomography devices and image processing techniques have made possible the visualization of the LC structure in vivo. LC deformation in glaucoma typically has been evaluated in terms of its position from a structural reference plane (LC depth), entire curvature or shape, thickness, or localized structural change (focal LC defects or LC pore change). In this review, we highlight the methods of assessing LC deformation from in vivo optical coherence tomography scans, and we discuss the clinical implications of the recent investigations of the in vivo structure of LC in glaucoma.

Quantifying sex, race, and age specific differences in bone microstructure requires measurement of anatomically equivalent regions.

PubMed

Ghasem-Zadeh, Ali; Burghardt, Andrew; Wang, Xiao-Fang; Iuliano, Sandra; Bonaretti, Serena; Bui, Minh; Zebaze, Roger; Seeman, Ego

2017-08-01

Individuals differ in forearm length. As microstructure differs along the radius, we hypothesized that errors may occur when sexual and racial dimorphisms are quantified at a fixed distance from the radio-carpal joint. Microstructure was quantified ex vivo in 18 cadaveric radii using high resolution peripheral quantitative computed tomography and in vivo in 158 Asian and Caucasian women and men at a fixed region of interest (ROI), a corrected ROI positioned at 4.5-6% of forearm length and using the fixed ROI adjusted for cross sectional area (CSA), forearm length or height. Secular effects of age were assessed by comparing 38 younger and 33 older women. Ex vivo, similar amounts of bone mass fashioned adjacent cross sections. Larger distal cross sections had thinner porous cortices of lower matrix mineral density (MMD), a larger medullary CSA and higher trabecular density. Smaller proximal cross-sections had thicker less porous cortices of higher MMD, a small medullary canal with little trabecular bone. Taller persons had more distally positioned fixed ROIs which moved proximally when corrected. Shorter persons had more proximally positioned fixed ROIs which moved distally when corrected, so dimorphisms lessened. In the corrected ROIs, in Caucasians, women had 0.6 SD higher porosity and 0.6 SD lower trabecular density than men (p<0.01). In Asians, women had 0.25 SD higher porosity (NS) and 0.5 SD lower trabecular density than men (p<0.05). In women, Asians had 0.8 SD lower porosity and 0.3 SD higher trabecular density than Caucasians (p<0.01). In men, Asians and Caucasians had similar porosity and trabecular density. Results were similar using an adjusted fixed ROI. Adjusting for secular effects of age on forearm length resulted in the age-related increment in porosity increasing from 2.08 SD to 2.48 SD (p<0.05). Assessment of sex, race and age related differences in microstructure requires measurement of anatomically equivalent regions. Copyright © 2017 Elsevier Inc. All rights reserved.

Efficacy and tolerability of lodenafil carbonate for oral therapy of erectile dysfunction: a phase III clinical trial.

PubMed

Glina, Sidney; Fonseca, Gilvan N; Bertero, Eduardo B; Damião, Ronaldo; Rocha, Luíz C A; Jardim, Carlos R F; Cairoli, Carlos E; Teloken, Cláudio; Torres, Luiz O; Faria, Geraldo E; da Silva, Marcelo B; Pagani, Eduardo

2010-05-01

This is a phase III, prospective, randomized, double-blind, placebo-controlled clinical trial on lodenafil carbonate (LC), a novel phosphodiesterase 5 inhibitor developed in Brazil. Expanding information on LC efficacy and safety. International Index of Erectile Function (IIEF) erectile domain, positive answers to the sexual encounter profile (SEP)-2 and SEP-3 questions and incidence of adverse events (AEs). A total of 350 men with erectile dysfunction (ED) of all degrees were randomized to placebo, LC 40 mg or LC 80 mg and followed for 4 weeks. They completed the IIEF and answered the SEP questions 2 and 3 after each intercourse without and with the use of LC. IIEF Erectile Domain scores without and with the use of medication were the following (mean [M] +/- standard deviation [SD]): placebo = 13.9 +/- 5.2 and 14.8 +/- 7.8; LC 40 mg = 13.6 +/- 5.3 and 18.6 +/- 8.0; LC 80 mg = 13.4 +/- 4.9 and 20.6 +/- 7.7 (analysis of variance [ANOVA] P < 0.01). Positive answers to SEP-2 without and with the use of medication were the following (M +/- SD): placebo = 55.3 +/- 43.2% and 52.1 +/- 41.4%; LC 40 mg = 46.4 +/- 44.3% and 63.5 +/- 42.0%; LC 80 mg = 50.2 +/- 40.9% and 80.8 +/- 32.3% (ANOVA P < 0.01). Positive answers to SEP-3 were the following: placebo = 20.2 +/- 32.3% and 29.7 +/- 38.1%; LC 40 mg = 19.6 +/- 34.3% and 50.8 +/- 44.4%; LC 80 mg = 20.8 +/- 33.2% and 66.0 +/- 39.3% (ANOVA P < 0.01). The patients with at least one AE were placebo = 28.7%, LC 40 mg = 40.9%, and LC 80 mg = 49.5%. AEs whose incidence was significantly higher with LC than with placebo included rhinitis, headache, flushing, visual disorder, and dizziness. LC showed a satisfactory efficacy-safety profile for oral therapy of ED.

LcMYB1 Is a Key Determinant of Differential Anthocyanin Accumulation among Genotypes, Tissues, Developmental Phases and ABA and Light Stimuli in Litchi chinensis

PubMed Central

Lai, Biao; Li, Xiao-Jing; Hu, Bing; Qin, Yong-Hua; Huang, Xu-Ming; Wang, Hui-Cong; Hu, Gui-Bing

2014-01-01

The red coloration of litchi fruit depends on the accumulation of anthocyanins. The anthocyanins level in litchi fruit varies widely among cultivars, developmental stages and environmental stimuli. Previous studies on various plant species demonstrate that anthocyanin biosynthesis is controlled at the transcriptional level. Here, we describe a litchi R2R3-MYB transcription factor gene, LcMYB1, which demonstrates a similar sequence as other known anthocyanin regulators. The transcription levels of the LcMYB1 and anthocyanin biosynthetic genes were investigated in samples with different anthocyanin levels. The expression of LcMYB1 was strongly associated with tissue anthocyanin content. LcMYB1 transcripts were only detected in anthocyanin-accumulating tissues and were positively correlated with anthocyanin accumulation in the pericarps of 12 genotypes. ABA and sunlight exposure promoted, whereas CPPU and bagging inhibited the expression of LcMYB1 and anthocyanin accumulation in the pericarp. Cis-elements associated with light responsiveness and abscisic acid responsiveness were identified in the promoter region of LcMYB1. Among the 6 structural genes tested, only LcUFGT was highly correlated with LcMYB1. These results suggest that LcMYB1 controls anthocyanin biosynthesis in litchi and LcUFGT might be the structural gene that is targeted and regulated by LcMYB1. Furthermore, the overexpression of LcMYB1 induced anthocyanin accumulation in all tissues in tobacco, confirming the function of LcMYB1 in the regulation of anthocyanin biosynthesis. The upregulation of NtAn1b in response to LcMYB1 overexpression seems to be essential for anthocyanin accumulation in the leaf and pedicel. In the reproductive tissues of transgenic tobacco, however, increased anthocyanin accumulation is independent of tobacco's endogenous MYB and bHLH transcriptional factors, but associated with the upregulation of specific structural genes. PMID:24466010

Accurate LC peak boundary detection for ¹⁶O/¹⁸O labeled LC-MS data.

PubMed

Cui, Jian; Petritis, Konstantinos; Tegeler, Tony; Petritis, Brianne; Ma, Xuepo; Jin, Yufang; Gao, Shou-Jiang S J; Zhang, Jianqiu Michelle

2013-01-01

In liquid chromatography-mass spectrometry (LC-MS), parts of LC peaks are often corrupted by their co-eluting peptides, which results in increased quantification variance. In this paper, we propose to apply accurate LC peak boundary detection to remove the corrupted part of LC peaks. Accurate LC peak boundary detection is achieved by checking the consistency of intensity patterns within peptide elution time ranges. In addition, we remove peptides with erroneous mass assignment through model fitness check, which compares observed intensity patterns to theoretically constructed ones. The proposed algorithm can significantly improve the accuracy and precision of peptide ratio measurements.

Comparative analgesic effect of Ligusticum chuanxiong pieces and its products in mice

PubMed Central

GAO, Demin; XU, Lingchuan

2010-01-01

The present study was undertaken with the objective of finding out the comparative analgesic effect of Ligusticum chuanxiong (LC) pieces decoction, LC formula granule decoction, liquored LC pieces decoction and liquored LC formula granule decoction. The analgesic effects were analyzed using the hot plate and acetic-induced writhing test in mice, and antidysmenorrheic effect was observed with primary dysmenorrhea model. The results showed that four kinds of LC decoction had definite effect in delaying incubation period and decreasing the writhing frequency within 30 min. They also effectively relieved dysmenorrhea. Moreover, liquored LC had better analgesic effect than crude LC in four decoctions. PMID:20668580

Accurate LC Peak Boundary Detection for 16 O/ 18 O Labeled LC-MS Data

PubMed Central

Cui, Jian; Petritis, Konstantinos; Tegeler, Tony; Petritis, Brianne; Ma, Xuepo; Jin, Yufang; Gao, Shou-Jiang (SJ); Zhang, Jianqiu (Michelle)

2013-01-01

In liquid chromatography-mass spectrometry (LC-MS), parts of LC peaks are often corrupted by their co-eluting peptides, which results in increased quantification variance. In this paper, we propose to apply accurate LC peak boundary detection to remove the corrupted part of LC peaks. Accurate LC peak boundary detection is achieved by checking the consistency of intensity patterns within peptide elution time ranges. In addition, we remove peptides with erroneous mass assignment through model fitness check, which compares observed intensity patterns to theoretically constructed ones. The proposed algorithm can significantly improve the accuracy and precision of peptide ratio measurements. PMID:24115998

MetAlign 3.0: performance enhancement by efficient use of advances in computer hardware.

PubMed

Lommen, Arjen; Kools, Harrie J

2012-08-01

A new, multi-threaded version of the GC-MS and LC-MS data processing software, metAlign, has been developed which is able to utilize multiple cores on one PC. This new version was tested using three different multi-core PCs with different operating systems. The performance of noise reduction, baseline correction and peak-picking was 8-19 fold faster compared to the previous version on a single core machine from 2008. The alignment was 5-10 fold faster. Factors influencing the performance enhancement are discussed. Our observations show that performance scales with the increase in processor core numbers we currently see in consumer PC hardware development.

Insecticidal activity of proteinous venom from tentacle of jellyfish Rhopilema esculentum Kishinouye.

PubMed

Yu, Huahua; Liu, Xiguang; Dong, Xiangli; Li, Cuiping; Xing, Ronge; Liu, Song; Li, Pengcheng

2005-11-15

Insecticidal activity of proteinous venom from tentacle of jellyfish Rhopilema esculentum Kishinouye was determined against three pest species, Stephanitis pyri Fabriciusa, Aphis medicaginis Koch, and Myzus persicae Sulzer. R. esculentum full proteinous venom had different insecticidal activity against S. pyri Fabriciusa, A. medicaginis Koch, and M. persicae Sulzer. The 48 h LC50 values were 123.1, 581.6, and 716.3 microg/mL, respectively. Of the three pests, R. esculentum full proteinous venom had the most potent toxicity against S. pyri Fabriciusa, and the corrected mortality recorded at 48 h was 97.86%. So, S. pyri Fabriciusa could be a potential target pest of R. esculentum full proteinous venom.

Lung cancer in connective tissue disease-associated interstitial lung disease: clinical features and impact on outcomes.

PubMed

Watanabe, Satoshi; Saeki, Keigo; Waseda, Yuko; Murata, Akari; Takato, Hazuki; Ichikawa, Yukari; Yasui, Masahide; Kimura, Hideharu; Hamaguchi, Yasuhito; Matsushita, Takashi; Yamada, Kazunori; Kawano, Mitsuhiro; Furuichi, Kengo; Wada, Takashi; Kasahara, Kazuo

2018-02-01

Lung cancer (LC) adversely impacts survival in patients with idiopathic pulmonary fibrosis. However, little is known about LC in patients with connective tissue disease-associated interstitial lung disease (CTD-ILD). The aim of this study was to evaluate the prevalence of and risk factors for LC in CTD-ILD, and the clinical characteristics and survival of CTD-ILD patients with LC. We conducted a single-center, retrospective review of patients with CTD-ILD from 2003 to 2016. Patients with pathologically diagnosed LC were identified. The prevalence, risk factors, and clinical features of LC and the impact of LC on CTD-ILD patient outcomes were observed. Of 266 patients with CTD-ILD, 24 (9.0%) had LC. CTD-ILD with LC was more likely in patients who were older, male, and smokers; had rheumatoid arthritis, a usual interstitial pneumonia pattern, emphysema on chest computed tomography scan, and lower diffusing capacity of the lung carbon monoxide (DLco)% predicted; and were not receiving immunosuppressive therapy. Multivariate analysis indicated that the presence of emphysema [odds ratio (OR), 8.473; 95% confidence interval (CI), 2.241-32.033] and nonuse of immunosuppressive therapy (OR, 8.111; 95% CI, 2.457-26.775) were independent risk factors for LC. CTD-ILD patients with LC had significantly worse survival than patients without LC (10-year survival rate: 28.5% vs. 81.8%, P<0.001). LC is associated with the presence of emphysema and nonuse of immunosuppressive therapy, and contributes to increased mortality in patients with CTD-ILD.

Chip-LC-MS for label-free profiling of human serum.

PubMed

Horvatovich, Peter; Govorukhina, Natalia I; Reijmers, Theo H; van der Zee, Ate G J; Suits, Frank; Bischoff, Rainer

2007-12-01

The discovery of biomarkers in easily accessible body fluids such as serum is one of the most challenging topics in proteomics requiring highly efficient separation and detection methodologies. Here, we present the application of a microfluidics-based LC-MS system (chip-LC-MS) to the label-free profiling of immunodepleted, trypsin-digested serum in comparison to conventional capillary LC-MS (cap-LC-MS). Both systems proved to have a repeatability of approximately 20% RSD for peak area, all sample preparation steps included, while repeatability of the LC-MS part by itself was less than 10% RSD for the chip-LC-MS system. Importantly, the chip-LC-MS system had a two times higher resolution in the LC dimension and resulted in a lower average charge state of the tryptic peptide ions generated in the ESI interface when compared to cap-LC-MS while requiring approximately 30 times less (~5 pmol) sample. In order to characterize both systems for their capability to find discriminating peptides in trypsin-digested serum samples, five out of ten individually prepared, identical sera were spiked with horse heart cytochrome c. A comprehensive data processing methodology was applied including 2-D smoothing, resolution reduction, peak picking, time alignment, and matching of the individual peak lists to create an aligned peak matrix amenable for statistical analysis. Statistical analysis by supervised classification and variable selection showed that both LC-MS systems could discriminate the two sample groups. However, the chip-LC-MS system allowed to assign 55% of the overall signal to selected peaks against 32% for the cap-LC-MS system.

Brine shrimp toxicity of some plants used as traditional medicines in Kagera Region, north western Tanzania.

PubMed

Moshi, M J; Innocent, E; Magadula, J J; Otieno, D F; Weisheit, A; Mbabazi, P K; Nondo, R S O

2010-01-01

Dichloromethane and/or ethanol extracts of 30 plants used as traditional medicines in Bukoba district, northwestern Tanzania were evaluated for brine shrimp toxicity. Among the 50 extracts tested, 32 extracts (64%) showed very low toxicity with LC50 values above 100 microg/ml. Among these 12 (24%) which had LC50 >500 microg/ml can be categorized as being practically non-toxic. Among the remaining extracts 19 (38%) which showed LC50 > 100 < 500 microg/ml are also considered to be non-toxic. Extracts that showed LC50 results between 30-100 microg/ml have been categorized as mildly toxic; these include ethanol extracts of Lantana trifolia (LC50 32.3 microg/ml), Vernonia bradycalyx (LC50 33.9 microg/ml), Antiaris toxicaria (LC50 38.2 microg/ml) and Rubus rigidus (LC50 41.7 microg/ml) and the dichloromethane extracts of Gynura scandens (LC50 36.5 microg/ml) and Bridelia micrantha (LC50 32.0 microg/ml). The dichloromethane extracts of Picralima nitida (LC50 18.3 microg/ml) and Rubus rigidus (LC50 19.8 microg/ml), were only moderately toxic. Picralima nitida and Rubus rigidus extracts are only 1.1 and 1.2 less toxic than the standard drug, cyclophosphamide (LC50 16.3 microg/ml). In conclusion, the results indicate that among the 30 plants used as traditional medicines, 28 are safe for short term use. Picralima nitida and Rubus rigidus extracts are mildly toxic, but by comparison have a remote possibility to yield active anticancer compounds.

Comparison of H+ and He+ Plasmapause Locations Based on Resurrected and Reevaluated OGO-5 Ion Composition Data Base

NASA Technical Reports Server (NTRS)

Truhlik, Vladimir; Triskova, Ludmila; Benson, Robert F.; Bilitza, Dieter; Grebowsky, Joseph; Richards, Phil G.; Smilauer, Jan

2014-01-01

Orbiting Geophysical Observatory 5 (OGO 5) magnetospheric ion-composition data (H+, He+ and O+) from an ion spectrometer (Sharp, 1969) have been retrieved from old magnetic tapes archived at the National Space Science Data Center (NSSDC). The highly compressed binary format was converted into a user-friendly ASCII format and these data have been made available online. We have inspected reliability and consistency of this data set in state of the art current knowledge. Comparing with the climatological model IRI-2012 and the mathematical model FLIP a shift of absolute and relative ion densities with time was revealed. We have suggested a correction procedure of individual H+, He+ and O+ ion densities. Using the corrected data set, we investigated plasmapause locations based on density gradient in H+, and He+. Correlation coefficient of both locations was determined as approx. 0.886 and the typical difference (Delta)L approx. 0.1. The electron density at the He+ plasmapause location for all cases is >100/cu cm.

Experimental detection of upward-going cosmic particles and consequences for correction of density radiography of volcanoes

NASA Astrophysics Data System (ADS)

Jourde, Kevin; Gibert, Dominique; Marteau, Jacques; de Bremond d'Ars, Jean; Gardien, Serge; Girerd, Claude; Ianigro, Jean-Christophe; Carbone, Daniele

2014-05-01

Muon tomography measures the flux of cosmic muons crossing geological bodies to determine their density. Three acquisitions with different sights of view were made at la soufrière de Guadeloupe. All of them show important density fluctuations and reveal the volcano phreatic system. The telescopes used to perform these measurements are exposed to noise fluxes with high intensities relative to the tiny flux of interest. We give experimental evidences ofa so far never described source of noise caused by a flux of upward-going particles. Data acquired on La soufrière of Guadeloupe and Mount Etna reveal that upward-going particles are detected only when the rear side of the telescope is exposed to a wide volume of atmosphere located below the altitude of the telescope and with a rock obstruction less than several tens of meters. Biases produced on density muon radiographies by upward-going fluxes are quantified and correction procedures are applied to radiographies of la soufrière.

Sequential limiting in continuous and discontinuous Galerkin methods for the Euler equations

NASA Astrophysics Data System (ADS)

Dobrev, V.; Kolev, Tz.; Kuzmin, D.; Rieben, R.; Tomov, V.

2018-03-01

We present a new predictor-corrector approach to enforcing local maximum principles in piecewise-linear finite element schemes for the compressible Euler equations. The new element-based limiting strategy is suitable for continuous and discontinuous Galerkin methods alike. In contrast to synchronized limiting techniques for systems of conservation laws, we constrain the density, momentum, and total energy in a sequential manner which guarantees positivity preservation for the pressure and internal energy. After the density limiting step, the total energy and momentum gradients are adjusted to incorporate the irreversible effect of density changes. Antidiffusive corrections to bounds-compatible low-order approximations are limited to satisfy inequality constraints for the specific total and kinetic energy. An accuracy-preserving smoothness indicator is introduced to gradually adjust lower bounds for the element-based correction factors. The employed smoothness criterion is based on a Hessian determinant test for the density. A numerical study is performed for test problems with smooth and discontinuous solutions.

Fast Response and Spontaneous Alignment in Liquid Crystals Doped with 12-Hydroxystearic Acid Gelators.

PubMed

Lin, Hui-Chi; Wang, Chih-Hung; Wang, Jyun-Kai; Tsai, Sheng-Feng

2018-05-07

The spontaneous vertical alignment of liquid crystals (LCs) in gelator (12-hydroxystearic acid)-doped LC cells was studied. Gelator-induced alignment can be used in both positive and negative LC cells. The electro-optical characteristics of the gelator-doped negative LC cell were similar to those of an LC cell that contained a vertically aligned (VA) host. The rise time of the gelator-doped LC cell was two orders of magnitude shorter than that of the VA host LC cell. The experimental results indicate that the gelator-induced vertical alignment of LC molecules occurred not only on the surface of the indium tin oxide (ITO) but also on the homogeneous alignment layer. Various LC alignments (planar, hybrid, multistable hybrid, and vertical alignments) were achieved by modulating the doped gelator concentrations. The multistable characteristic of LCs doped with the gelator is also presented. The alignment by doping with a gelator reduces the manufacturing costs and provides a means of fabricating fast-responding, flexible LC displays using a low-temperature process.

Enhancement of polar anchoring strength in a graphene-nematic suspension and its effect on nematic electro-optic switching

NASA Astrophysics Data System (ADS)

Basu, Rajratan

2017-07-01

A small quantity of monolayer graphene flakes is doped in a nematic liquid crystal (LC), and the effective polar anchoring strength coefficient between the LC and the alignment substrate is found to increase by an order of magnitude. The hexagonal pattern of graphene can interact with the LC's benzene rings via π -π electron stacking, enabling the LC to anchor to the graphene surface homogeneously (i.e., planar anchoring). When the LC cell is filled with the graphene-doped LC, some graphene flakes are preferentially attached to the alignment layer and modify the substrate's anchoring property. These spontaneously deposited graphene flakes promote planar anchoring at the substrate and the polar anchoring energy at alignment layer is enhanced significantly. The enhanced anchoring energy is found to impact favorably on the electro-optic response of the LC. Additional studies reveal that the nematic electro-optic switching is significantly faster in the LC-graphene hybrid than that of the pure LC.

Global diffusion of cosmic rays in random magnetic fields

NASA Astrophysics Data System (ADS)

Snodin, A. P.; Shukurov, A.; Sarson, G. R.; Bushby, P. J.; Rodrigues, L. F. S.

2016-04-01

The propagation of charged particles, including cosmic rays, in a partially ordered magnetic field is characterized by a diffusion tensor whose components depend on the particle's Larmor radius RL and the degree of order in the magnetic field. Most studies of the particle diffusion presuppose a scale separation between the mean and random magnetic fields (e.g. there being a pronounced minimum in the magnetic power spectrum at intermediate scales). Scale separation is often a good approximation in laboratory plasmas, but not in most astrophysical environments such as the interstellar medium (ISM). Modern simulations of the ISM have numerical resolution of the order of 1 pc, so the Larmor radius of the cosmic rays that dominate in energy density is at least 106 times smaller than the resolved scales. Large-scale simulations of cosmic ray propagation in the ISM thus rely on oversimplified forms of the diffusion tensor. We take the first steps towards a more realistic description of cosmic ray diffusion for such simulations, obtaining direct estimates of the diffusion tensor from test particle simulations in random magnetic fields (with the Larmor radius scale being fully resolved), for a range of particle energies corresponding to 10-2 ≲ RL/lc ≲ 103, where lc is the magnetic correlation length. We obtain explicit expressions for the cosmic ray diffusion tensor for RL/lc ≪ 1, that might be used in a sub-grid model of cosmic ray diffusion. The diffusion coefficients obtained are closely connected with existing transport theories that include the random walk of magnetic lines.

Accuracy and borehole influences in pulsed neutron gamma density logging while drilling.

PubMed

Yu, Huawei; Sun, Jianmeng; Wang, Jiaxin; Gardner, Robin P

2011-09-01

A new pulsed neutron gamma density (NGD) logging has been developed to replace radioactive chemical sources in oil logging tools. The present paper describes studies of near and far density measurement accuracy of NGD logging at two spacings and the borehole influences using Monte-Carlo simulation. The results show that the accuracy of near density is not as good as far density. It is difficult to correct this for borehole effects by using conventional methods because both near and far density measurement is significantly sensitive to standoffs and mud properties. Copyright © 2011 Elsevier Ltd. All rights reserved.

Autoantibodies and their antigens in autoimmune hepatitis.

PubMed

Bogdanos, Dimitrios P; Mieli-Vergani, Giorgina; Vergani, Diego

2009-08-01

Autoantibody detection assists in the diagnosis and allows differentiation of autoimmune hepatitis (AIH) type 1 (AIH-1), characterized by antinuclear antibody (ANA) and/or smooth muscle antibody (SMA), and type 2 (AIH-2), distinguished by the presence of antibodies to liver-kidney microsome type 1 (anti-LKM1) and/or antibodies to liver cytosol type 1 (anti-LC1). Detection of atypical perinuclear antineutrophil cytoplasmic antibodies (pANCA) and anti-soluble liver antigen (SLA) antibodies can act as an additional pointer toward the diagnosis of AIH, particularly in the absence of the conventional autoantibodies. Routine autoantibody testing by indirect immunofluorescence has been recently complemented by molecular assays based on purified or recombinant antigens. Although the AIH-1-specific ANA and SMA targets need better definition, those of anti-LKM1 and anti-LC1 in AIH-2 have been clearly identified; the fine specificity of antibody reactivity and its clinical relevance to disease pathogenesis are the focus of ongoing investigation. This article critically discusses the current knowledge of the diagnostic and clinical significance of AIH-related autoantibody reactivities, focusing on key issues that the physician needs to be aware of to be able to request the appropriate testing and to interpret correctly the laboratory results within the clinical context of the patient. Copyright Thieme Medical Publishers.

Fast determination of four polar contaminants in soy nutraceutical products by liquid chromatography coupled to tandem mass spectrometry.

PubMed

Domingos Alves, Renata; Romero-González, Roberto; López-Ruiz, Rosalía; Jiménez-Medina, M L; Garrido Frenich, Antonia

2016-11-01

An analytical method based on a modified QuPPe (quick polar pesticide) extraction procedure coupled with liquid chromatography-tandem mass spectrometry (LC-MS/MS) was evaluated for the determination of four polar compounds (chlorate, fosetyl-Al, maleic hydrazide, and perchlorate) in nutraceutical products obtained from soy. Experimental conditions including extraction such as solvent, acidification, time, and clean-up sorbents were varied. Acidified acetonitrile (1 % formic acid, v/v) was used as extraction solvent instead of methanol (conventional QuPPe), which provides a doughy mixture which cannot be injected into the LC. Clean-up or derivatization steps were avoided. For analysis, several stationary phases were evaluated and Hypercarb (porous graphitic carbon) provided the best results. The optimized method was validated and recoveries ranged between 46 and 119 %, and correction factors can be used for quantification purposes bearing in mind that inter-day precision was equal to or lower than 17 %. Limits of quantification (LOQs) ranged from 4 to 100 μg kg -1 . Soy-based nutraceutical products were analyzed and chlorate was detected in five samples at concentrations between 63 and 1642 μg kg -1 . Graphical Abstract Analysis of polar compounds in soy-based nutraceutical products.

Data preprocessing method for liquid chromatography-mass spectrometry based metabolomics.

PubMed

Wei, Xiaoli; Shi, Xue; Kim, Seongho; Zhang, Li; Patrick, Jeffrey S; Binkley, Joe; McClain, Craig; Zhang, Xiang

2012-09-18

A set of data preprocessing algorithms for peak detection and peak list alignment are reported for analysis of liquid chromatography-mass spectrometry (LC-MS)-based metabolomics data. For spectrum deconvolution, peak picking is achieved at the selected ion chromatogram (XIC) level. To estimate and remove the noise in XICs, each XIC is first segmented into several peak groups based on the continuity of scan number, and the noise level is estimated by all the XIC signals, except the regions potentially with presence of metabolite ion peaks. After removing noise, the peaks of molecular ions are detected using both the first and the second derivatives, followed by an efficient exponentially modified Gaussian-based peak deconvolution method for peak fitting. A two-stage alignment algorithm is also developed, where the retention times of all peaks are first transferred into the z-score domain and the peaks are aligned based on the measure of their mixture scores after retention time correction using a partial linear regression. Analysis of a set of spike-in LC-MS data from three groups of samples containing 16 metabolite standards mixed with metabolite extract from mouse livers demonstrates that the developed data preprocessing method performs better than two of the existing popular data analysis packages, MZmine2.6 and XCMS(2), for peak picking, peak list alignment, and quantification.