Analytical Model-Based Design Optimization of a Transverse Flux Machine

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

Hasan, Iftekhar; Husain, Tausif; Sozer, Yilmaz

This paper proposes an analytical machine design tool using magnetic equivalent circuit (MEC)-based particle swarm optimization (PSO) for a double-sided, flux-concentrating transverse flux machine (TFM). The magnetic equivalent circuit method is applied to analytically establish the relationship between the design objective and the input variables of prospective TFM designs. This is computationally less intensive and more time efficient than finite element solvers. A PSO algorithm is then used to design a machine with the highest torque density within the specified power range along with some geometric design constraints. The stator pole length, magnet length, and rotor thickness are the variablesmore » that define the optimization search space. Finite element analysis (FEA) was carried out to verify the performance of the MEC-PSO optimized machine. The proposed analytical design tool helps save computation time by at least 50% when compared to commercial FEA-based optimization programs, with results found to be in agreement with less than 5% error.« less

Phase Transitions in Combinatorial Optimization Problems: Basics, Algorithms and Statistical Mechanics

NASA Astrophysics Data System (ADS)

Hartmann, Alexander K.; Weigt, Martin

2005-10-01

A concise, comprehensive introduction to the topic of statistical physics of combinatorial optimization, bringing together theoretical concepts and algorithms from computer science with analytical methods from physics. The result bridges the gap between statistical physics and combinatorial optimization, investigating problems taken from theoretical computing, such as the vertex-cover problem, with the concepts and methods of theoretical physics. The authors cover rapid developments and analytical methods that are both extremely complex and spread by word-of-mouth, providing all the necessary basics in required detail. Throughout, the algorithms are shown with examples and calculations, while the proofs are given in a way suitable for graduate students, post-docs, and researchers. Ideal for newcomers to this young, multidisciplinary field.

Development of an 19F NMR method for the analysis of fluorinated acids in environmental water samples.

PubMed

Ellis, D A; Martin, J W; Muir, D C; Mabury, S A

2000-02-15

This investigation was carried out to evaluate 19F NMR as an analytical tool for the measurement of trifluoroacetic acid (TFA) and other fluorinated acids in the aquatic environment. A method based upon strong anionic exchange (SAX) chromatography was also optimized for the concentration of the fluoro acids prior to NMR analysis. Extraction of the analyte from the SAX column was carried out directly in the NMR solvent in the presence of the strong organic base, DBU. The method allowed the analysis of the acid without any prior cleanup steps being involved. Optimal NMR sensitivity based upon T1 relaxation times was investigated for seven fluorinated compounds in four different NMR solvents. The use of the relaxation agent chromium acetylacetonate, Cr(acac)3, within these solvent systems was also evaluated. Results show that the optimal NMR solvent differs for each fluorinated analyte. Cr(acac)3 was shown to have pronounced effects on the limits of detection of the analyte. Generally, the optimal sensitivity condition appears to be methanol-d4/2M DBU in the presence of 4 mg/mL of Cr-(acac)3. The method was validated through spike and recovery for five fluoro acids from environmentally relevant waters. Results are presented for the analysis of TFA in Toronto rainwater, which ranged from < 16 to 850 ng/L. The NMR results were confirmed by GC-MS selected-ion monitoring of the fluoroanalide derivative.

Variable fidelity robust optimization of pulsed laser orbital debris removal under epistemic uncertainty

NASA Astrophysics Data System (ADS)

Hou, Liqiang; Cai, Yuanli; Liu, Jin; Hou, Chongyuan

2016-04-01

A variable fidelity robust optimization method for pulsed laser orbital debris removal (LODR) under uncertainty is proposed. Dempster-shafer theory of evidence (DST), which merges interval-based and probabilistic uncertainty modeling, is used in the robust optimization. The robust optimization method optimizes the performance while at the same time maximizing its belief value. A population based multi-objective optimization (MOO) algorithm based on a steepest descent like strategy with proper orthogonal decomposition (POD) is used to search robust Pareto solutions. Analytical and numerical lifetime predictors are used to evaluate the debris lifetime after the laser pulses. Trust region based fidelity management is designed to reduce the computational cost caused by the expensive model. When the solutions fall into the trust region, the analytical model is used to reduce the computational cost. The proposed robust optimization method is first tested on a set of standard problems and then applied to the removal of Iridium 33 with pulsed lasers. It will be shown that the proposed approach can identify the most robust solutions with minimum lifetime under uncertainty.

Analytical solutions to optimal underactuated spacecraft formation reconfiguration

NASA Astrophysics Data System (ADS)

Huang, Xu; Yan, Ye; Zhou, Yang

2015-11-01

Underactuated systems can generally be defined as systems with fewer number of control inputs than that of the degrees of freedom to be controlled. In this paper, analytical solutions to optimal underactuated spacecraft formation reconfiguration without either the radial or the in-track control are derived. By using a linear dynamical model of underactuated spacecraft formation in circular orbits, controllability analysis is conducted for either underactuated case. Indirect optimization methods based on the minimum principle are then introduced to generate analytical solutions to optimal open-loop underactuated reconfiguration problems. Both fixed and free final conditions constraints are considered for either underactuated case and comparisons between these two final conditions indicate that the optimal control strategies with free final conditions require less control efforts than those with the fixed ones. Meanwhile, closed-loop adaptive sliding mode controllers for both underactuated cases are designed to guarantee optimal trajectory tracking in the presence of unmatched external perturbations, linearization errors, and system uncertainties. The adaptation laws are designed via a Lyapunov-based method to ensure the overall stability of the closed-loop system. The explicit expressions of the terminal convergent regions of each system states have also been obtained. Numerical simulations demonstrate the validity and feasibility of the proposed open-loop and closed-loop control schemes for optimal underactuated spacecraft formation reconfiguration in circular orbits.

Analysis of modal behavior at frequency cross-over

NASA Astrophysics Data System (ADS)

Costa, Robert N., Jr.

1994-11-01

The existence of the mode crossing condition is detected and analyzed in the Active Control of Space Structures Model 4 (ACOSS4). The condition is studied for its contribution to the inability of previous algorithms to successfully optimize the structure and converge to a feasible solution. A new algorithm is developed to detect and correct for mode crossings. The existence of the mode crossing condition is verified in ACOSS4 and found not to have appreciably affected the solution. The structure is then successfully optimized using new analytic methods based on modal expansion. An unrelated error in the optimization algorithm previously used is verified and corrected, thereby equipping the optimization algorithm with a second analytic method for eigenvector differentiation based on Nelson's Method. The second structure is the Control of Flexible Structures (COFS). The COFS structure is successfully reproduced and an initial eigenanalysis completed.

1-D DC Resistivity Modeling and Interpretation in Anisotropic Media Using Particle Swarm Optimization

NASA Astrophysics Data System (ADS)

Pekşen, Ertan; Yas, Türker; Kıyak, Alper

2014-09-01

We examine the one-dimensional direct current method in anisotropic earth formation. We derive an analytic expression of a simple, two-layered anisotropic earth model. Further, we also consider a horizontally layered anisotropic earth response with respect to the digital filter method, which yields a quasi-analytic solution over anisotropic media. These analytic and quasi-analytic solutions are useful tests for numerical codes. A two-dimensional finite difference earth model in anisotropic media is presented in order to generate a synthetic data set for a simple one-dimensional earth. Further, we propose a particle swarm optimization method for estimating the model parameters of a layered anisotropic earth model such as horizontal and vertical resistivities, and thickness. The particle swarm optimization is a naturally inspired meta-heuristic algorithm. The proposed method finds model parameters quite successfully based on synthetic and field data. However, adding 5 % Gaussian noise to the synthetic data increases the ambiguity of the value of the model parameters. For this reason, the results should be controlled by a number of statistical tests. In this study, we use probability density function within 95 % confidence interval, parameter variation of each iteration and frequency distribution of the model parameters to reduce the ambiguity. The result is promising and the proposed method can be used for evaluating one-dimensional direct current data in anisotropic media.

Analytical Approach to the Fuel Optimal Impulsive Transfer Problem Using Primer Vector Method

NASA Astrophysics Data System (ADS)

Fitrianingsih, E.; Armellin, R.

2018-04-01

One of the objectives of mission design is selecting an optimum orbital transfer which often translated as a transfer which requires minimum propellant consumption. In order to assure the selected trajectory meets the requirement, the optimality of transfer should first be analyzed either by directly calculating the ΔV of the candidate trajectories and select the one that gives a minimum value or by evaluating the trajectory according to certain criteria of optimality. The second method is performed by analyzing the profile of the modulus of the thrust direction vector which is known as primer vector. Both methods come with their own advantages and disadvantages. However, it is possible to use the primer vector method to verify if the result from the direct method is truly optimal or if the ΔV can be reduced further by implementing correction maneuver to the reference trajectory. In addition to its capability to evaluate the transfer optimality without the need to calculate the transfer ΔV, primer vector also enables us to identify the time and position to apply correction maneuver in order to optimize a non-optimum transfer. This paper will present the analytical approach to the fuel optimal impulsive transfer using primer vector method. The validity of the method is confirmed by comparing the result to those from the numerical method. The investigation of the optimality of direct transfer is used to give an example of the application of the method. The case under study is the prograde elliptic transfers from Earth to Mars. The study enables us to identify the optimality of all the possible transfers.

Design optimization of piezoresistive cantilevers for force sensing in air and water

PubMed Central

Doll, Joseph C.; Park, Sung-Jin; Pruitt, Beth L.

2009-01-01

Piezoresistive cantilevers fabricated from doped silicon or metal films are commonly used for force, topography, and chemical sensing at the micro- and macroscales. Proper design is required to optimize the achievable resolution by maximizing sensitivity while simultaneously minimizing the integrated noise over the bandwidth of interest. Existing analytical design methods are insufficient for modeling complex dopant profiles, design constraints, and nonlinear phenomena such as damping in fluid. Here we present an optimization method based on an analytical piezoresistive cantilever model. We use an existing iterative optimizer to minimimize a performance goal, such as minimum detectable force. The design tool is available as open source software. Optimal cantilever design and performance are found to strongly depend on the measurement bandwidth and the constraints applied. We discuss results for silicon piezoresistors fabricated by epitaxy and diffusion, but the method can be applied to any dopant profile or material which can be modeled in a similar fashion or extended to other microelectromechanical systems. PMID:19865512

Determination of Ignitable Liquids in Fire Debris: Direct Analysis by Electronic Nose

PubMed Central

Ferreiro-González, Marta; Barbero, Gerardo F.; Palma, Miguel; Ayuso, Jesús; Álvarez, José A.; Barroso, Carmelo G.

2016-01-01

Arsonists usually use an accelerant in order to start or accelerate a fire. The most widely used analytical method to determine the presence of such accelerants consists of a pre-concentration step of the ignitable liquid residues followed by chromatographic analysis. A rapid analytical method based on headspace-mass spectrometry electronic nose (E-Nose) has been developed for the analysis of Ignitable Liquid Residues (ILRs). The working conditions for the E-Nose analytical procedure were optimized by studying different fire debris samples. The optimized experimental variables were related to headspace generation, specifically, incubation temperature and incubation time. The optimal conditions were 115 °C and 10 min for these two parameters. Chemometric tools such as hierarchical cluster analysis (HCA) and linear discriminant analysis (LDA) were applied to the MS data (45–200 m/z) to establish the most suitable spectroscopic signals for the discrimination of several ignitable liquids. The optimized method was applied to a set of fire debris samples. In order to simulate post-burn samples several ignitable liquids (gasoline, diesel, citronella, kerosene, paraffin) were used to ignite different substrates (wood, cotton, cork, paper and paperboard). A full discrimination was obtained on using discriminant analysis. This method reported here can be considered as a green technique for fire debris analyses. PMID:27187407

Verifiable Adaptive Control with Analytical Stability Margins by Optimal Control Modification

NASA Technical Reports Server (NTRS)

Nguyen, Nhan T.

2010-01-01

This paper presents a verifiable model-reference adaptive control method based on an optimal control formulation for linear uncertain systems. A predictor model is formulated to enable a parameter estimation of the system parametric uncertainty. The adaptation is based on both the tracking error and predictor error. Using a singular perturbation argument, it can be shown that the closed-loop system tends to a linear time invariant model asymptotically under an assumption of fast adaptation. A stability margin analysis is given to estimate a lower bound of the time delay margin using a matrix measure method. Using this analytical method, the free design parameter n of the optimal control modification adaptive law can be determined to meet a specification of stability margin for verification purposes.

Determination of proline in honey: comparison between official methods, optimization and validation of the analytical methodology.

PubMed

Truzzi, Cristina; Annibaldi, Anna; Illuminati, Silvia; Finale, Carolina; Scarponi, Giuseppe

2014-05-01

The study compares official spectrophotometric methods for the determination of proline content in honey - those of the International Honey Commission (IHC) and the Association of Official Analytical Chemists (AOAC) - with the original Ough method. Results show that the extra time-consuming treatment stages added by the IHC method with respect to the Ough method are pointless. We demonstrate that the AOACs method proves to be the best in terms of accuracy and time saving. The optimized waiting time for the absorbance recording is set at 35min from the removal of reaction tubes from the boiling bath used in the sample treatment. The optimized method was validated in the matrix: linearity up to 1800mgL(-1), limit of detection 20mgL(-1), limit of quantification 61mgL(-1). The method was applied to 43 unifloral honey samples from the Marche region, Italy. Copyright © 2013 Elsevier Ltd. All rights reserved.

Parallel Aircraft Trajectory Optimization with Analytic Derivatives

NASA Technical Reports Server (NTRS)

Falck, Robert D.; Gray, Justin S.; Naylor, Bret

2016-01-01

Trajectory optimization is an integral component for the design of aerospace vehicles, but emerging aircraft technologies have introduced new demands on trajectory analysis that current tools are not well suited to address. Designing aircraft with technologies such as hybrid electric propulsion and morphing wings requires consideration of the operational behavior as well as the physical design characteristics of the aircraft. The addition of operational variables can dramatically increase the number of design variables which motivates the use of gradient based optimization with analytic derivatives to solve the larger optimization problems. In this work we develop an aircraft trajectory analysis tool using a Legendre-Gauss-Lobatto based collocation scheme, providing analytic derivatives via the OpenMDAO multidisciplinary optimization framework. This collocation method uses an implicit time integration scheme that provides a high degree of sparsity and thus several potential options for parallelization. The performance of the new implementation was investigated via a series of single and multi-trajectory optimizations using a combination of parallel computing and constraint aggregation. The computational performance results show that in order to take full advantage of the sparsity in the problem it is vital to parallelize both the non-linear analysis evaluations and the derivative computations themselves. The constraint aggregation results showed a significant numerical challenge due to difficulty in achieving tight convergence tolerances. Overall, the results demonstrate the value of applying analytic derivatives to trajectory optimization problems and lay the foundation for future application of this collocation based method to the design of aircraft with where operational scheduling of technologies is key to achieving good performance.

SU-E-T-422: Fast Analytical Beamlet Optimization for Volumetric Intensity-Modulated Arc Therapy

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

Chan, Kenny S K; Lee, Louis K Y; Xing, L

2015-06-15

Purpose: To implement a fast optimization algorithm on CPU/GPU heterogeneous computing platform and to obtain an optimal fluence for a given target dose distribution from the pre-calculated beamlets in an analytical approach. Methods: The 2D target dose distribution was modeled as an n-dimensional vector and estimated by a linear combination of independent basis vectors. The basis set was composed of the pre-calculated beamlet dose distributions at every 6 degrees of gantry angle and the cost function was set as the magnitude square of the vector difference between the target and the estimated dose distribution. The optimal weighting of the basis,more » which corresponds to the optimal fluence, was obtained analytically by the least square method. Those basis vectors with a positive weighting were selected for entering into the next level of optimization. Totally, 7 levels of optimization were implemented in the study.Ten head-and-neck and ten prostate carcinoma cases were selected for the study and mapped to a round water phantom with a diameter of 20cm. The Matlab computation was performed in a heterogeneous programming environment with Intel i7 CPU and NVIDIA Geforce 840M GPU. Results: In all selected cases, the estimated dose distribution was in a good agreement with the given target dose distribution and their correlation coefficients were found to be in the range of 0.9992 to 0.9997. Their root-mean-square error was monotonically decreasing and converging after 7 cycles of optimization. The computation took only about 10 seconds and the optimal fluence maps at each gantry angle throughout an arc were quickly obtained. Conclusion: An analytical approach is derived for finding the optimal fluence for a given target dose distribution and a fast optimization algorithm implemented on the CPU/GPU heterogeneous computing environment greatly reduces the optimization time.« less

Results of an integrated structure/control law design sensitivity analysis

NASA Technical Reports Server (NTRS)

Gilbert, Michael G.

1989-01-01

A design sensitivity analysis method for Linear Quadratic Cost, Gaussian (LQG) optimal control laws, which predicts change in the optimal control law due to changes in fixed problem parameters using analytical sensitivity equations is discussed. Numerical results of a design sensitivity analysis for a realistic aeroservoelastic aircraft example are presented. In this example, the sensitivity of the optimally controlled aircraft's response to various problem formulation and physical aircraft parameters is determined. These results are used to predict the aircraft's new optimally controlled response if the parameter was to have some other nominal value during the control law design process. The sensitivity results are validated by recomputing the optimal control law for discrete variations in parameters, computing the new actual aircraft response, and comparing with the predicted response. These results show an improvement in sensitivity accuracy for integrated design purposes over methods which do not include changes in the optimal control law. Use of the analytical LQG sensitivity expressions is also shown to be more efficient than finite difference methods for the computation of the equivalent sensitivity information.

An analytic model for footprint dispersions and its application to mission design

NASA Technical Reports Server (NTRS)

Rao, J. R. Jagannatha; Chen, Yi-Chao

1992-01-01

This is the final report on our recent research activities that are complementary to those conducted by our colleagues, Professor Farrokh Mistree and students, in the context of the Taguchi method. We have studied the mathematical model that forms the basis of the Simulation and Optimization of Rocket Trajectories (SORT) program and developed an analytic method for determining mission reliability with a reduced number of flight simulations. This method can be incorporated in a design algorithm to mathematically optimize different performance measures of a mission, thus leading to a robust and easy-to-use methodology for mission planning and design.

On the analytic and numeric optimisation of airplane trajectories under real atmospheric conditions

NASA Astrophysics Data System (ADS)

Gonzalo, J.; Domínguez, D.; López, D.

2014-12-01

From the beginning of aviation era, economic constraints have forced operators to continuously improve the planning of the flights. The revenue is proportional to the cost per flight and the airspace occupancy. Many methods, the first started in the middle of last century, have explore analytical, numerical and artificial intelligence resources to reach the optimal flight planning. In parallel, advances in meteorology and communications allow an almost real-time knowledge of the atmospheric conditions and a reliable, error-bounded forecast for the near future. Thus, apart from weather risks to be avoided, airplanes can dynamically adapt their trajectories to minimise their costs. International regulators are aware about these capabilities, so it is reasonable to envisage some changes to allow this dynamic planning negotiation to soon become operational. Moreover, current unmanned airplanes, very popular and often small, suffer the impact of winds and other weather conditions in form of dramatic changes in their performance. The present paper reviews analytic and numeric solutions for typical trajectory planning problems. Analytic methods are those trying to solve the problem using the Pontryagin principle, where influence parameters are added to state variables to form a split condition differential equation problem. The system can be solved numerically -indirect optimisation- or using parameterised functions -direct optimisation-. On the other hand, numerical methods are based on Bellman's dynamic programming (or Dijkstra algorithms), where the fact that two optimal trajectories can be concatenated to form a new optimal one if the joint point is demonstrated to belong to the final optimal solution. There is no a-priori conditions for the best method. Traditionally, analytic has been more employed for continuous problems whereas numeric for discrete ones. In the current problem, airplane behaviour is defined by continuous equations, while wind fields are given in a discrete grid at certain time intervals. The research demonstrates advantages and disadvantages of each method as well as performance figures of the solutions found for typical flight conditions under static and dynamic atmospheres. This provides significant parameters to be used in the selection of solvers for optimal trajectories.

Retention prediction and separation optimization under multilinear gradient elution in liquid chromatography with Microsoft Excel macros.

PubMed

Fasoula, S; Zisi, Ch; Gika, H; Pappa-Louisi, A; Nikitas, P

2015-05-22

A package of Excel VBA macros have been developed for modeling multilinear gradient retention data obtained in single or double gradient elution mode by changing organic modifier(s) content and/or eluent pH. For this purpose, ten chromatographic models were used and four methods were adopted for their application. The methods were based on (a) the analytical expression of the retention time, provided that this expression is available, (b) the retention times estimated using the Nikitas-Pappa approach, (c) the stepwise approximation, and (d) a simple numerical approximation involving the trapezoid rule for integration of the fundamental equation for gradient elution. For all these methods, Excel VBA macros have been written and implemented using two different platforms; the fitting and the optimization platform. The fitting platform calculates not only the adjustable parameters of the chromatographic models, but also the significance of these parameters and furthermore predicts the analyte elution times. The optimization platform determines the gradient conditions that lead to the optimum separation of a mixture of analytes by using the Solver evolutionary mode, provided that proper constraints are set in order to obtain the optimum gradient profile in the minimum gradient time. The performance of the two platforms was tested using experimental and artificial data. It was found that using the proposed spreadsheets, fitting, prediction, and optimization can be performed easily and effectively under all conditions. Overall, the best performance is exhibited by the analytical and Nikitas-Pappa's methods, although the former cannot be used under all circumstances. Copyright © 2015 Elsevier B.V. All rights reserved.

Optimal control for Malaria disease through vaccination

NASA Astrophysics Data System (ADS)

Munzir, Said; Nasir, Muhammad; Ramli, Marwan

2018-01-01

Malaria is a disease caused by an amoeba (single-celled animal) type of plasmodium where anopheles mosquito serves as the carrier. This study examines the optimal control problem of malaria disease spread based on Aron and May (1982) SIR type models and seeks the optimal solution by minimizing the prevention of the spreading of malaria by vaccine. The aim is to investigate optimal control strategies on preventing the spread of malaria by vaccination. The problem in this research is solved using analytical approach. The analytical method uses the Pontryagin Minimum Principle with the symbolic help of MATLAB software to obtain optimal control result and to analyse the spread of malaria with vaccination control.

Analytical design of an industrial two-term controller for optimal regulatory control of open-loop unstable processes under operational constraints.

PubMed

Tchamna, Rodrigue; Lee, Moonyong

2018-01-01

This paper proposes a novel optimization-based approach for the design of an industrial two-term proportional-integral (PI) controller for the optimal regulatory control of unstable processes subjected to three common operational constraints related to the process variable, manipulated variable and its rate of change. To derive analytical design relations, the constrained optimal control problem in the time domain was transformed into an unconstrained optimization problem in a new parameter space via an effective parameterization. The resulting optimal PI controller has been verified to yield optimal performance and stability of an open-loop unstable first-order process under operational constraints. The proposed analytical design method explicitly takes into account the operational constraints in the controller design stage and also provides useful insights into the optimal controller design. Practical procedures for designing optimal PI parameters and a feasible constraint set exclusive of complex optimization steps are also proposed. The proposed controller was compared with several other PI controllers to illustrate its performance. The robustness of the proposed controller against plant-model mismatch has also been investigated. Copyright © 2018 ISA. Published by Elsevier Ltd. All rights reserved.

Development and validation of a simple high-performance liquid chromatography analytical method for simultaneous determination of phytosterols, cholesterol and squalene in parenteral lipid emulsions.

PubMed

Novak, Ana; Gutiérrez-Zamora, Mercè; Domenech, Lluís; Suñé-Negre, Josep M; Miñarro, Montserrat; García-Montoya, Encarna; Llop, Josep M; Ticó, Josep R; Pérez-Lozano, Pilar

2018-02-01

A simple analytical method for simultaneous determination of phytosterols, cholesterol and squalene in lipid emulsions was developed owing to increased interest in their clinical effects. Method development was based on commonly used stationary (C 18 , C 8 and phenyl) and mobile phases (mixtures of acetonitrile, methanol and water) under isocratic conditions. Differences in stationary phases resulted in peak overlapping or coelution of different peaks. The best separation of all analyzed compounds was achieved on Zorbax Eclipse XDB C 8 (150 × 4.6 mm, 5 μm; Agilent) and ACN-H 2 O-MeOH, 80:19.5:0.5 (v/v/v). In order to achieve a shorter time of analysis, the method was further optimized and gradient separation was established. The optimized analytical method was validated and tested for routine use in lipid emulsion analyses. Copyright © 2017 John Wiley & Sons, Ltd.

Standardless quantification by parameter optimization in electron probe microanalysis

NASA Astrophysics Data System (ADS)

Limandri, Silvina P.; Bonetto, Rita D.; Josa, Víctor Galván; Carreras, Alejo C.; Trincavelli, Jorge C.

2012-11-01

A method for standardless quantification by parameter optimization in electron probe microanalysis is presented. The method consists in minimizing the quadratic differences between an experimental spectrum and an analytical function proposed to describe it, by optimizing the parameters involved in the analytical prediction. This algorithm, implemented in the software POEMA (Parameter Optimization in Electron Probe Microanalysis), allows the determination of the elemental concentrations, along with their uncertainties. The method was tested in a set of 159 elemental constituents corresponding to 36 spectra of standards (mostly minerals) that include trace elements. The results were compared with those obtained with the commercial software GENESIS Spectrum® for standardless quantification. The quantifications performed with the method proposed here are better in the 74% of the cases studied. In addition, the performance of the method proposed is compared with the first principles standardless analysis procedure DTSA for a different data set, which excludes trace elements. The relative deviations with respect to the nominal concentrations are lower than 0.04, 0.08 and 0.35 for the 66% of the cases for POEMA, GENESIS and DTSA, respectively.

Spatiotemporal and geometric optimization of sensor arrays for detecting analytes fluids

DOEpatents

Lewis, Nathan S.; Freund, Michael S.; Briglin, Shawn M.; Tokumaru, Phil; Martin, Charles R.; Mitchell, David T.

2006-10-17

Sensor arrays and sensor array systems for detecting analytes in fluids. Sensors configured to generate a response upon introduction of a fluid containing one or more analytes can be located on one or more surfaces relative to one or more fluid channels in an array. Fluid channels can take the form of pores or holes in a substrate material. Fluid channels can be formed between one or more substrate plates. Sensor can be fabricated with substantially optimized sensor volumes to generate a response having a substantially maximized signal to noise ratio upon introduction of a fluid containing one or more target analytes. Methods of fabricating and using such sensor arrays and systems are also disclosed.

Spatiotemporal and geometric optimization of sensor arrays for detecting analytes in fluids

DOEpatents

Lewis, Nathan S [La Canada, CA; Freund, Michael S [Winnipeg, CA; Briglin, Shawn S [Chittenango, NY; Tokumaru, Phillip [Moorpark, CA; Martin, Charles R [Gainesville, FL; Mitchell, David [Newtown, PA

2009-09-29

Sensor arrays and sensor array systems for detecting analytes in fluids. Sensors configured to generate a response upon introduction of a fluid containing one or more analytes can be located on one or more surfaces relative to one or more fluid channels in an array. Fluid channels can take the form of pores or holes in a substrate material. Fluid channels can be formed between one or more substrate plates. Sensor can be fabricated with substantially optimized sensor volumes to generate a response having a substantially maximized signal to noise ratio upon introduction of a fluid containing one or more target analytes. Methods of fabricating and using such sensor arrays and systems are also disclosed.

Semi-analytic valuation of stock loans with finite maturity

NASA Astrophysics Data System (ADS)

Lu, Xiaoping; Putri, Endah R. M.

2015-10-01

In this paper we study stock loans of finite maturity with different dividend distributions semi-analytically using the analytical approximation method in Zhu (2006). Stock loan partial differential equations (PDEs) are established under Black-Scholes framework. Laplace transform method is used to solve the PDEs. Optimal exit price and stock loan value are obtained in Laplace space. Values in the original time space are recovered by numerical Laplace inversion. To demonstrate the efficiency and accuracy of our semi-analytic method several examples are presented, the results are compared with those calculated using existing methods. We also present a calculation of fair service fee charged by the lender for different loan parameters.

Marker-based reconstruction of the kinematics of a chain of segments: a new method that incorporates joint kinematic constraints.

PubMed

Klous, Miriam; Klous, Sander

2010-07-01

The aim of skin-marker-based motion analysis is to reconstruct the motion of a kinematical model from noisy measured motion of skin markers. Existing kinematic models for reconstruction of chains of segments can be divided into two categories: analytical methods that do not take joint constraints into account and numerical global optimization methods that do take joint constraints into account but require numerical optimization of a large number of degrees of freedom, especially when the number of segments increases. In this study, a new and largely analytical method for a chain of rigid bodies is presented, interconnected in spherical joints (chain-method). In this method, the number of generalized coordinates to be determined through numerical optimization is three, irrespective of the number of segments. This new method is compared with the analytical method of Veldpaus et al. [1988, "A Least-Squares Algorithm for the Equiform Transformation From Spatial Marker Co-Ordinates," J. Biomech., 21, pp. 45-54] (Veldpaus-method, a method of the first category) and the numerical global optimization method of Lu and O'Connor [1999, "Bone Position Estimation From Skin-Marker Co-Ordinates Using Global Optimization With Joint Constraints," J. Biomech., 32, pp. 129-134] (Lu-method, a method of the second category) regarding the effects of continuous noise simulating skin movement artifacts and regarding systematic errors in joint constraints. The study is based on simulated data to allow a comparison of the results of the different algorithms with true (noise- and error-free) marker locations. Results indicate a clear trend that accuracy for the chain-method is higher than the Veldpaus-method and similar to the Lu-method. Because large parts of the equations in the chain-method can be solved analytically, the speed of convergence in this method is substantially higher than in the Lu-method. With only three segments, the average number of required iterations with the chain-method is 3.0+/-0.2 times lower than with the Lu-method when skin movement artifacts are simulated by applying a continuous noise model. When simulating systematic errors in joint constraints, the number of iterations for the chain-method was almost a factor 5 lower than the number of iterations for the Lu-method. However, the Lu-method performs slightly better than the chain-method. The RMSD value between the reconstructed and actual marker positions is approximately 57% of the systematic error on the joint center positions for the Lu-method compared with 59% for the chain-method.

Optimization and Verification of Droplet Digital PCR Even-Specific Methods for the Quantification of GM Maize DAS1507 and NK603.

PubMed

Grelewska-Nowotko, Katarzyna; Żurawska-Zajfert, Magdalena; Żmijewska, Ewelina; Sowa, Sławomir

2018-05-01

In recent years, digital polymerase chain reaction (dPCR), a new molecular biology technique, has been gaining in popularity. Among many other applications, this technique can also be used for the detection and quantification of genetically modified organisms (GMOs) in food and feed. It might replace the currently widely used real-time PCR method (qPCR), by overcoming problems related to the PCR inhibition and the requirement of certified reference materials to be used as a calibrant. In theory, validated qPCR methods can be easily transferred to the dPCR platform. However, optimization of the PCR conditions might be necessary. In this study, we report the transfer of two validated qPCR methods for quantification of maize DAS1507 and NK603 events to the droplet dPCR (ddPCR) platform. After some optimization, both methods have been verified according to the guidance of the European Network of GMO Laboratories (ENGL) on analytical method verification (ENGL working group on "Method Verification." (2011) Verification of Analytical Methods for GMO Testing When Implementing Interlaboratory Validated Methods). Digital PCR methods performed equally or better than the qPCR methods. Optimized ddPCR methods confirm their suitability for GMO determination in food and feed.

Implementation and application of moving average as continuous analytical quality control instrument demonstrated for 24 routine chemistry assays.

PubMed

Rossum, Huub H van; Kemperman, Hans

2017-07-26

General application of a moving average (MA) as continuous analytical quality control (QC) for routine chemistry assays has failed due to lack of a simple method that allows optimization of MAs. A new method was applied to optimize the MA for routine chemistry and was evaluated in daily practice as continuous analytical QC instrument. MA procedures were optimized using an MA bias detection simulation procedure. Optimization was graphically supported by bias detection curves. Next, all optimal MA procedures that contributed to the quality assurance were run for 100 consecutive days and MA alarms generated during working hours were investigated. Optimized MA procedures were applied for 24 chemistry assays. During this evaluation, 303,871 MA values and 76 MA alarms were generated. Of all alarms, 54 (71%) were generated during office hours. Of these, 41 were further investigated and were caused by ion selective electrode (ISE) failure (1), calibration failure not detected by QC due to improper QC settings (1), possible bias (significant difference with the other analyzer) (10), non-human materials analyzed (2), extreme result(s) of a single patient (2), pre-analytical error (1), no cause identified (20), and no conclusion possible (4). MA was implemented in daily practice as a continuous QC instrument for 24 routine chemistry assays. In our setup when an MA alarm required follow-up, a manageable number of MA alarms was generated that resulted in valuable MA alarms. For the management of MA alarms, several applications/requirements in the MA management software will simplify the use of MA procedures.

Torque-based optimal acceleration control for electric vehicle

NASA Astrophysics Data System (ADS)

Lu, Dongbin; Ouyang, Minggao

2014-03-01

The existing research of the acceleration control mainly focuses on an optimization of the velocity trajectory with respect to a criterion formulation that weights acceleration time and fuel consumption. The minimum-fuel acceleration problem in conventional vehicle has been solved by Pontryagin's maximum principle and dynamic programming algorithm, respectively. The acceleration control with minimum energy consumption for battery electric vehicle(EV) has not been reported. In this paper, the permanent magnet synchronous motor(PMSM) is controlled by the field oriented control(FOC) method and the electric drive system for the EV(including the PMSM, the inverter and the battery) is modeled to favor over a detailed consumption map. The analytical algorithm is proposed to analyze the optimal acceleration control and the optimal torque versus speed curve in the acceleration process is obtained. Considering the acceleration time, a penalty function is introduced to realize a fast vehicle speed tracking. The optimal acceleration control is also addressed with dynamic programming(DP). This method can solve the optimal acceleration problem with precise time constraint, but it consumes a large amount of computation time. The EV used in simulation and experiment is a four-wheel hub motor drive electric vehicle. The simulation and experimental results show that the required battery energy has little difference between the acceleration control solved by analytical algorithm and that solved by DP, and is greatly reduced comparing with the constant pedal opening acceleration. The proposed analytical and DP algorithms can minimize the energy consumption in EV's acceleration process and the analytical algorithm is easy to be implemented in real-time control.

Analytical and Computational Properties of Distributed Approaches to MDO

NASA Technical Reports Server (NTRS)

Alexandrov, Natalia M.; Lewis, Robert Michael

2000-01-01

Historical evolution of engineering disciplines and the complexity of the MDO problem suggest that disciplinary autonomy is a desirable goal in formulating and solving MDO problems. We examine the notion of disciplinary autonomy and discuss the analytical properties of three approaches to formulating and solving MDO problems that achieve varying degrees of autonomy by distributing the problem along disciplinary lines. Two of the approaches-Optimization by Linear Decomposition and Collaborative Optimization-are based on bi-level optimization and reflect what we call a structural perspective. The third approach, Distributed Analysis Optimization, is a single-level approach that arises from what we call an algorithmic perspective. The main conclusion of the paper is that disciplinary autonomy may come at a price: in the bi-level approaches, the system-level constraints introduced to relax the interdisciplinary coupling and enable disciplinary autonomy can cause analytical and computational difficulties for optimization algorithms. The single-level alternative we discuss affords a more limited degree of autonomy than that of the bi-level approaches, but without the computational difficulties of the bi-level methods. Key Words: Autonomy, bi-level optimization, distributed optimization, multidisciplinary optimization, multilevel optimization, nonlinear programming, problem integration, system synthesis

Optimization of a Precolumn OPA Derivatization HPLC Assay for Monitoring of l-Asparagine Depletion in Serum during l-Asparaginase Therapy.

PubMed

Zhang, Mei; Zhang, Yong; Ren, Siqi; Zhang, Zunjian; Wang, Yongren; Song, Rui

2018-06-06

A method for monitoring l-asparagine (ASN) depletion in patients' serum using reversed-phase high-performance liquid chromatography with precolumn o-phthalaldehyde and ethanethiol (ET) derivatization is described. In order to improve the signal and stability of analytes, several important factors including precipitant reagent, derivatization conditions and detection wavelengths were optimized. The recovery of the analytes in biological matrix was the highest when 4% sulfosalicylic acid (1:1, v/v) was used as a precipitant reagent. Optimal fluorescence detection parameters were determined as λex = 340 nm and λem = 444 nm for maximal signal. The signal of analytes was the highest when the reagent ET and borate buffer of pH 9.9 were used in the derivatization solution. And the corresponding derivative products were stable up to 19 h. The validated method had been successfully applied to monitor ASN depletion and l-aspartic acid, l-glutamine, l-glutamic acid levels in pediatric patients during l-asparaginase therapy.

Streamflow variability and optimal capacity of run-of-river hydropower plants

NASA Astrophysics Data System (ADS)

Basso, S.; Botter, G.

2012-10-01

The identification of the capacity of a run-of-river plant which allows for the optimal utilization of the available water resources is a challenging task, mainly because of the inherent temporal variability of river flows. This paper proposes an analytical framework to describe the energy production and the economic profitability of small run-of-river power plants on the basis of the underlying streamflow regime. We provide analytical expressions for the capacity which maximize the produced energy as a function of the underlying flow duration curve and minimum environmental flow requirements downstream of the plant intake. Similar analytical expressions are derived for the capacity which maximize the economic return deriving from construction and operation of a new plant. The analytical approach is applied to a minihydro plant recently proposed in a small Alpine catchment in northeastern Italy, evidencing the potential of the method as a flexible and simple design tool for practical application. The analytical model provides useful insight on the major hydrologic and economic controls (e.g., streamflow variability, energy price, costs) on the optimal plant capacity and helps in identifying policy strategies to reduce the current gap between the economic and energy optimizations of run-of-river plants.

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

Hasan, Iftekhar; Husain, Tausif; Sozer, Yilmaz

This paper proposes an analytical machine design tool using magnetic equivalent circuit (MEC)-based particle swarm optimization (PSO) for a double-sided, flux-concentrating transverse flux machine (TFM). The magnetic equivalent circuit method is applied to analytically establish the relationship between the design objective and the input variables of prospective TFM designs. This is computationally less intensive and more time efficient than finite element solvers. A PSO algorithm is then used to design a machine with the highest torque density within the specified power range along with some geometric design constraints. The stator pole length, magnet length, and rotor thickness are the variablesmore » that define the optimization search space. Finite element analysis (FEA) was carried out to verify the performance of the MEC-PSO optimized machine. The proposed analytical design tool helps save computation time by at least 50% when compared to commercial FEA-based optimization programs, with results found to be in agreement with less than 5% error.« less

A decision support system using analytical hierarchy process (AHP) for the optimal environmental reclamation of an open-pit mine

NASA Astrophysics Data System (ADS)

Bascetin, A.

2007-04-01

The selection of an optimal reclamation method is one of the most important factors in open-pit design and production planning. It also affects economic considerations in open-pit design as a function of plan location and depth. Furthermore, the selection is a complex multi-person, multi-criteria decision problem. The group decision-making process can be improved by applying a systematic and logical approach to assess the priorities based on the inputs of several specialists from different functional areas within the mine company. The analytical hierarchy process (AHP) can be very useful in involving several decision makers with different conflicting objectives to arrive at a consensus decision. In this paper, the selection of an optimal reclamation method using an AHP-based model was evaluated for coal production in an open-pit coal mine located at Seyitomer region in Turkey. The use of the proposed model indicates that it can be applied to improve the group decision making in selecting a reclamation method that satisfies optimal specifications. Also, it is found that the decision process is systematic and using the proposed model can reduce the time taken to select a optimal method.

Optimal homotopy asymptotic method for flow and heat transfer of a viscoelastic fluid in an axisymmetric channel with a porous wall.

PubMed

Mabood, Fazle; Khan, Waqar A; Ismail, Ahmad Izani Md

2013-01-01

In this article, an approximate analytical solution of flow and heat transfer for a viscoelastic fluid in an axisymmetric channel with porous wall is presented. The solution is obtained through the use of a powerful method known as Optimal Homotopy Asymptotic Method (OHAM). We obtained the approximate analytical solution for dimensionless velocity and temperature for various parameters. The influence and effect of different parameters on dimensionless velocity, temperature, friction factor, and rate of heat transfer are presented graphically. We also compared our solution with those obtained by other methods and it is found that OHAM solution is better than the other methods considered. This shows that OHAM is reliable for use to solve strongly nonlinear problems in heat transfer phenomena.

Optimal Homotopy Asymptotic Method for Flow and Heat Transfer of a Viscoelastic Fluid in an Axisymmetric Channel with a Porous Wall

PubMed Central

Mabood, Fazle; Khan, Waqar A.; Ismail, Ahmad Izani

2013-01-01

In this article, an approximate analytical solution of flow and heat transfer for a viscoelastic fluid in an axisymmetric channel with porous wall is presented. The solution is obtained through the use of a powerful method known as Optimal Homotopy Asymptotic Method (OHAM). We obtained the approximate analytical solution for dimensionless velocity and temperature for various parameters. The influence and effect of different parameters on dimensionless velocity, temperature, friction factor, and rate of heat transfer are presented graphically. We also compared our solution with those obtained by other methods and it is found that OHAM solution is better than the other methods considered. This shows that OHAM is reliable for use to solve strongly nonlinear problems in heat transfer phenomena. PMID:24376722

Finding Optimal Gains In Linear-Quadratic Control Problems

NASA Technical Reports Server (NTRS)

Milman, Mark H.; Scheid, Robert E., Jr.

1990-01-01

Analytical method based on Volterra factorization leads to new approximations for optimal control gains in finite-time linear-quadratic control problem of system having infinite number of dimensions. Circumvents need to analyze and solve Riccati equations and provides more transparent connection between dynamics of system and optimal gain.

Transient analysis of an adaptive system for optimization of design parameters

NASA Technical Reports Server (NTRS)

Bayard, D. S.

1992-01-01

Averaging methods are applied to analyzing and optimizing the transient response associated with the direct adaptive control of an oscillatory second-order minimum-phase system. The analytical design methods developed for a second-order plant can be applied with some approximation to a MIMO flexible structure having a single dominant mode.

Gradient Optimization for Analytic conTrols - GOAT

NASA Astrophysics Data System (ADS)

Assémat, Elie; Machnes, Shai; Tannor, David; Wilhelm-Mauch, Frank

Quantum optimal control becomes a necessary step in a number of studies in the quantum realm. Recent experimental advances showed that superconducting qubits can be controlled with an impressive accuracy. However, most of the standard optimal control algorithms are not designed to manage such high accuracy. To tackle this issue, a novel quantum optimal control algorithm have been introduced: the Gradient Optimization for Analytic conTrols (GOAT). It avoids the piecewise constant approximation of the control pulse used by standard algorithms. This allows an efficient implementation of very high accuracy optimization. It also includes a novel method to compute the gradient that provides many advantages, e.g. the absence of backpropagation or the natural route to optimize the robustness of the control pulses. This talk will present the GOAT algorithm and a few applications to transmons systems.

Analytical Quality by Design Approach in RP-HPLC Method Development for the Assay of Etofenamate in Dosage Forms

PubMed Central

Peraman, R.; Bhadraya, K.; Reddy, Y. Padmanabha; Reddy, C. Surayaprakash; Lokesh, T.

2015-01-01

By considering the current regulatory requirement for an analytical method development, a reversed phase high performance liquid chromatographic method for routine analysis of etofenamate in dosage form has been optimized using analytical quality by design approach. Unlike routine approach, the present study was initiated with understanding of quality target product profile, analytical target profile and risk assessment for method variables that affect the method response. A liquid chromatography system equipped with a C18 column (250×4.6 mm, 5 μ), a binary pump and photodiode array detector were used in this work. The experiments were conducted based on plan by central composite design, which could save time, reagents and other resources. Sigma Tech software was used to plan and analyses the experimental observations and obtain quadratic process model. The process model was used for predictive solution for retention time. The predicted data from contour diagram for retention time were verified actually and it satisfied with actual experimental data. The optimized method was achieved at 1.2 ml/min flow rate of using mobile phase composition of methanol and 0.2% triethylamine in water at 85:15, % v/v, pH adjusted to 6.5. The method was validated and verified for targeted method performances, robustness and system suitability during method transfer. PMID:26997704

Replica Analysis for Portfolio Optimization with Single-Factor Model

NASA Astrophysics Data System (ADS)

Shinzato, Takashi

2017-06-01

In this paper, we use replica analysis to investigate the influence of correlation among the return rates of assets on the solution of the portfolio optimization problem. We consider the behavior of an optimal solution for the case where the return rate is described with a single-factor model and compare the findings obtained from our proposed methods with correlated return rates with those obtained with independent return rates. We then analytically assess the increase in the investment risk when correlation is included. Furthermore, we also compare our approach with analytical procedures for minimizing the investment risk from operations research.

Method Development in Forensic Toxicology.

PubMed

Peters, Frank T; Wissenbach, Dirk K; Busardo, Francesco Paolo; Marchei, Emilia; Pichini, Simona

2017-01-01

In the field of forensic toxicology, the quality of analytical methods is of great importance to ensure the reliability of results and to avoid unjustified legal consequences. A key to high quality analytical methods is a thorough method development. The presented article will provide an overview on the process of developing methods for forensic applications. This includes the definition of the method's purpose (e.g. qualitative vs quantitative) and the analytes to be included, choosing an appropriate sample matrix, setting up separation and detection systems as well as establishing a versatile sample preparation. Method development is concluded by an optimization process after which the new method is subject to method validation. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Minimum impulse three-body trajectories.

NASA Technical Reports Server (NTRS)

D'Amario, L.; Edelbaum, T. N.

1973-01-01

A rapid and accurate method of calculating optimal impulsive transfers in the restricted problem of three bodies has been developed. The technique combines a multi-conic method of trajectory integration with primer vector theory and an accelerated gradient method of trajectory optimization. A unique feature is that the state transition matrix and the primer vector are found analytical without additional integrations or differentiations. The method has been applied to the determination of optimal two and three impulse transfers between the L2 libration point and circular orbits about both the earth and the moon.

Swarm intelligence metaheuristics for enhanced data analysis and optimization.

PubMed

Hanrahan, Grady

2011-09-21

The swarm intelligence (SI) computing paradigm has proven itself as a comprehensive means of solving complicated analytical chemistry problems by emulating biologically-inspired processes. As global optimum search metaheuristics, associated algorithms have been widely used in training neural networks, function optimization, prediction and classification, and in a variety of process-based analytical applications. The goal of this review is to provide readers with critical insight into the utility of swarm intelligence tools as methods for solving complex chemical problems. Consideration will be given to algorithm development, ease of implementation and model performance, detailing subsequent influences on a number of application areas in the analytical, bioanalytical and detection sciences.

Utilizing global data to estimate analytical performance on the Sigma scale: A global comparative analysis of methods, instruments, and manufacturers through external quality assurance and proficiency testing programs.

PubMed

Westgard, Sten A

2016-06-01

To assess the analytical performance of instruments and methods through external quality assessment and proficiency testing data on the Sigma scale. A representative report from five different EQA/PT programs around the world (2 US, 1 Canadian, 1 UK, and 1 Australasian) was accessed. The instrument group standard deviations were used as surrogate estimates of instrument imprecision. Performance specifications from the US CLIA proficiency testing criteria were used to establish a common quality goal. Then Sigma-metrics were calculated to grade the analytical performance. Different methods have different Sigma-metrics for each analyte reviewed. Summary Sigma-metrics estimate the percentage of the chemistry analytes that are expected to perform above Five Sigma, which is where optimized QC design can be implemented. The range of performance varies from 37% to 88%, exhibiting significant differentiation between instruments and manufacturers. Median Sigmas for the different manufacturers in three analytes (albumin, glucose, sodium) showed significant differentiation. Chemistry tests are not commodities. Quality varies significantly from manufacturer to manufacturer, instrument to instrument, and method to method. The Sigma-assessments from multiple EQA/PT programs provide more insight into the performance of methods and instruments than any single program by itself. It is possible to produce a ranking of performance by manufacturer, instrument and individual method. Laboratories seeking optimal instrumentation would do well to consult this data as part of their decision-making process. To confirm that these assessments are stable and reliable, a longer term study should be conducted that examines more results over a longer time period. Copyright © 2016 The Canadian Society of Clinical Chemists. Published by Elsevier Inc. All rights reserved.

Results of an integrated structure-control law design sensitivity analysis

NASA Technical Reports Server (NTRS)

Gilbert, Michael G.

1988-01-01

Next generation air and space vehicle designs are driven by increased performance requirements, demanding a high level of design integration between traditionally separate design disciplines. Interdisciplinary analysis capabilities have been developed, for aeroservoelastic aircraft and large flexible spacecraft control for instance, but the requisite integrated design methods are only beginning to be developed. One integrated design method which has received attention is based on hierarchal problem decompositions, optimization, and design sensitivity analyses. This paper highlights a design sensitivity analysis method for Linear Quadratic Cost, Gaussian (LQG) optimal control laws, which predicts change in the optimal control law due to changes in fixed problem parameters using analytical sensitivity equations. Numerical results of a design sensitivity analysis for a realistic aeroservoelastic aircraft example are presented. In this example, the sensitivity of the optimally controlled aircraft's response to various problem formulation and physical aircraft parameters is determined. These results are used to predict the aircraft's new optimally controlled response if the parameter was to have some other nominal value during the control law design process. The sensitivity results are validated by recomputing the optimal control law for discrete variations in parameters, computing the new actual aircraft response, and comparing with the predicted response. These results show an improvement in sensitivity accuracy for integrated design purposes over methods which do not include changess in the optimal control law. Use of the analytical LQG sensitivity expressions is also shown to be more efficient that finite difference methods for the computation of the equivalent sensitivity information.

CALIBRATION OF SEMI-ANALYTIC MODELS OF GALAXY FORMATION USING PARTICLE SWARM OPTIMIZATION

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

Ruiz, Andrés N.; Domínguez, Mariano J.; Yaryura, Yamila

2015-03-10

We present a fast and accurate method to select an optimal set of parameters in semi-analytic models of galaxy formation and evolution (SAMs). Our approach compares the results of a model against a set of observables applying a stochastic technique called Particle Swarm Optimization (PSO), a self-learning algorithm for localizing regions of maximum likelihood in multidimensional spaces that outperforms traditional sampling methods in terms of computational cost. We apply the PSO technique to the SAG semi-analytic model combined with merger trees extracted from a standard Lambda Cold Dark Matter N-body simulation. The calibration is performed using a combination of observedmore » galaxy properties as constraints, including the local stellar mass function and the black hole to bulge mass relation. We test the ability of the PSO algorithm to find the best set of free parameters of the model by comparing the results with those obtained using a MCMC exploration. Both methods find the same maximum likelihood region, however, the PSO method requires one order of magnitude fewer evaluations. This new approach allows a fast estimation of the best-fitting parameter set in multidimensional spaces, providing a practical tool to test the consequences of including other astrophysical processes in SAMs.« less

Four-body trajectory optimization

NASA Technical Reports Server (NTRS)

Pu, C. L.; Edelbaum, T. N.

1974-01-01

A comprehensive optimization program has been developed for computing fuel-optimal trajectories between the earth and a point in the sun-earth-moon system. It presents methods for generating fuel optimal two-impulse trajectories which may originate at the earth or a point in space and fuel optimal three-impulse trajectories between two points in space. The extrapolation of the state vector and the computation of the state transition matrix are accomplished by the Stumpff-Weiss method. The cost and constraint gradients are computed analytically in terms of the terminal state and the state transition matrix. The 4-body Lambert problem is solved by using the Newton-Raphson method. An accelerated gradient projection method is used to optimize a 2-impulse trajectory with terminal constraint. The Davidon's Variance Method is used both in the accelerated gradient projection method and the outer loop of a 3-impulse trajectory optimization problem.

Fast and Efficient Stochastic Optimization for Analytic Continuation

DOE PAGES

Bao, Feng; Zhang, Guannan; Webster, Clayton G; ...

2016-09-28

In this analytic continuation of imaginary-time quantum Monte Carlo data to extract real-frequency spectra remains a key problem in connecting theory with experiment. Here we present a fast and efficient stochastic optimization method (FESOM) as a more accessible variant of the stochastic optimization method introduced by Mishchenko et al. [Phys. Rev. B 62, 6317 (2000)], and we benchmark the resulting spectra with those obtained by the standard maximum entropy method for three representative test cases, including data taken from studies of the two-dimensional Hubbard model. Genearally, we find that our FESOM approach yields spectra similar to the maximum entropy results.more » In particular, while the maximum entropy method yields superior results when the quality of the data is strong, we find that FESOM is able to resolve fine structure with more detail when the quality of the data is poor. In addition, because of its stochastic nature, the method provides detailed information on the frequency-dependent uncertainty of the resulting spectra, while the maximum entropy method does so only for the spectral weight integrated over a finite frequency region. Therefore, we believe that this variant of the stochastic optimization approach provides a viable alternative to the routinely used maximum entropy method, especially for data of poor quality.« less

Analytic solution to variance optimization with no short positions

NASA Astrophysics Data System (ADS)

Kondor, Imre; Papp, Gábor; Caccioli, Fabio

2017-12-01

We consider the variance portfolio optimization problem with a ban on short selling. We provide an analytical solution by means of the replica method for the case of a portfolio of independent, but not identically distributed, assets. We study the behavior of the solution as a function of the ratio r between the number N of assets and the length T of the time series of returns used to estimate risk. The no-short-selling constraint acts as an asymmetric \

Simultaneous determination of fumonisins B1 and B2 in different types of maize by matrix solid phase dispersion and HPLC-MS/MS.

PubMed

de Oliveira, Gabriel Barros; de Castro Gomes Vieira, Carolyne Menezes; Orlando, Ricardo Mathias; Faria, Adriana Ferreira

2017-10-15

This work involved the optimization and validation of a method, according to Directive 2002/657/EC and the Analytical Quality Assurance Manual of Ministério da Agricultura, Pecuária e Abastecimento, Brazil, for simultaneous extraction and determination of fumonisins B1 and B2 in maize. The extraction procedure was based on a matrix solid phase dispersion approach, the optimization of which employed a sequence of different factorial designs. A liquid chromatography-tandem mass spectrometry method was developed for determining these analytes using the selected reaction monitoring mode. The optimized method employed only 1g of silica gel for dispersion and elution with 70% ammonium formate aqueous buffer (50mmolL -1 , pH 9), representing a simple, cheap and chemically friendly sample preparation method. Trueness (recoveries: 86-106%), precision (RSD ≤19%), decision limits, detection capabilities and measurement uncertainties were calculated for the validated method. The method scope was expanded to popcorn kernels, white maize kernels and yellow maize grits. Copyright © 2017 Elsevier Ltd. All rights reserved.

Aerodynamic shape optimization of wing and wing-body configurations using control theory

NASA Technical Reports Server (NTRS)

Reuther, James; Jameson, Antony

1995-01-01

This paper describes the implementation of optimization techniques based on control theory for wing and wing-body design. In previous studies it was shown that control theory could be used to devise an effective optimization procedure for airfoils and wings in which the shape and the surrounding body-fitted mesh are both generated analytically, and the control is the mapping function. Recently, the method has been implemented for both potential flows and flows governed by the Euler equations using an alternative formulation which employs numerically generated grids, so that it can more easily be extended to treat general configurations. Here results are presented both for the optimization of a swept wing using an analytic mapping, and for the optimization of wing and wing-body configurations using a general mesh.

Rapid and sensitive analysis of 27 underivatized free amino acids, dipeptides, and tripeptides in fruits of Siraitia grosvenorii Swingle using HILIC-UHPLC-QTRAP(®)/MS (2) combined with chemometrics methods.

PubMed

Zhou, Guisheng; Wang, Mengyue; Li, Yang; Peng, Ying; Li, Xiaobo

2015-08-01

In the present study, a new strategy based on chemical analysis and chemometrics methods was proposed for the comprehensive analysis and profiling of underivatized free amino acids (FAAs) and small peptides among various Luo-Han-Guo (LHG) samples. Firstly, the ultrasound-assisted extraction (UAE) parameters were optimized using Plackett-Burman (PB) screening and Box-Behnken designs (BBD), and the following optimal UAE conditions were obtained: ultrasound power of 280 W, extraction time of 43 min, and the solid-liquid ratio of 302 mL/g. Secondly, a rapid and sensitive analytical method was developed for simultaneous quantification of 24 FAAs and 3 active small peptides in LHG at trace levels using hydrophilic interaction ultra-performance liquid chromatography coupled with triple-quadrupole linear ion-trap tandem mass spectrometry (HILIC-UHPLC-QTRAP(®)/MS(2)). The analytical method was validated by matrix effects, linearity, LODs, LOQs, precision, repeatability, stability, and recovery. Thirdly, the proposed optimal UAE conditions and analytical methods were applied to measurement of LHG samples. It was shown that LHG was rich in essential amino acids, which were beneficial nutrient substances for human health. Finally, based on the contents of the 27 analytes, the chemometrics methods of unsupervised principal component analysis (PCA) and supervised counter propagation artificial neural network (CP-ANN) were applied to differentiate and classify the 40 batches of LHG samples from different cultivated forms, regions, and varieties. As a result, these samples were mainly clustered into three clusters, which illustrated the cultivating disparity among the samples. In summary, the presented strategy had potential for the investigation of edible plants and agricultural products containing FAAs and small peptides.

Artificial Intelligence Methods in Pursuit Evasion Differential Games

DTIC Science & Technology

1990-07-30

objectives, sometimes with fuzzy ones. Classical optimization, control or game theoretic methods are insufficient for their resolution. I Solution...OVERALL SATISFACTION WITH SCHOOL 120 FIGURE 5.13 EXAMPLE AHP HIERARCHY FOR CHOOSING MOST APPROPRIATE DIFFERENTIAL GAME AND PARAMETRIZATION 125 FIGURE 5.14...the Analytical Hierarchy Process originated by T.L. Saaty of the Wharton School. The Analytic Hierarchy Process ( AHP ) is a general theory of

Approach to method development and validation in capillary electrophoresis for enantiomeric purity testing of active basic pharmaceutical ingredients.

PubMed

Sokoliess, Torsten; Köller, Gerhard

2005-06-01

A chiral capillary electrophoresis system allowing the determination of the enantiomeric purity of an investigational new drug was developed using a generic method development approach for basic analytes. The method was optimized in terms of type and concentration of both cyclodextrin (CD) and electrolyte, buffer pH, temperature, voltage, and rinsing procedure. Optimal chiral separation of the analyte was obtained using an electrolyte with 2.5% carboxymethyl-beta-CD in 25 mM NaH2PO4 (pH 4.0). Interchanging the inlet and outlet vials after each run improved the method's precision. To assure the method's suitability for the control of enantiomeric impurities in pharmaceutical quality control, its specificity, linearity, precision, accuracy, and robustness were validated according to the requirements of the International Conference on Harmonization. The usefulness of our generic method development approach for the validation of robustness was demonstrated.

Branch and bound algorithm for accurate estimation of analytical isotropic bidirectional reflectance distribution function models.

PubMed

Yu, Chanki; Lee, Sang Wook

2016-05-20

We present a reliable and accurate global optimization framework for estimating parameters of isotropic analytical bidirectional reflectance distribution function (BRDF) models. This approach is based on a branch and bound strategy with linear programming and interval analysis. Conventional local optimization is often very inefficient for BRDF estimation since its fitting quality is highly dependent on initial guesses due to the nonlinearity of analytical BRDF models. The algorithm presented in this paper employs L₁-norm error minimization to estimate BRDF parameters in a globally optimal way and interval arithmetic to derive our feasibility problem and lower bounding function. Our method is developed for the Cook-Torrance model but with several normal distribution functions such as the Beckmann, Berry, and GGX functions. Experiments have been carried out to validate the presented method using 100 isotropic materials from the MERL BRDF database, and our experimental results demonstrate that the L₁-norm minimization provides a more accurate and reliable solution than the L₂-norm minimization.

On the Convergence Analysis of the Optimized Gradient Method.

PubMed

Kim, Donghwan; Fessler, Jeffrey A

2017-01-01

This paper considers the problem of unconstrained minimization of smooth convex functions having Lipschitz continuous gradients with known Lipschitz constant. We recently proposed the optimized gradient method for this problem and showed that it has a worst-case convergence bound for the cost function decrease that is twice as small as that of Nesterov's fast gradient method, yet has a similarly efficient practical implementation. Drori showed recently that the optimized gradient method has optimal complexity for the cost function decrease over the general class of first-order methods. This optimality makes it important to study fully the convergence properties of the optimized gradient method. The previous worst-case convergence bound for the optimized gradient method was derived for only the last iterate of a secondary sequence. This paper provides an analytic convergence bound for the primary sequence generated by the optimized gradient method. We then discuss additional convergence properties of the optimized gradient method, including the interesting fact that the optimized gradient method has two types of worstcase functions: a piecewise affine-quadratic function and a quadratic function. These results help complete the theory of an optimal first-order method for smooth convex minimization.

On the Convergence Analysis of the Optimized Gradient Method

PubMed Central

Kim, Donghwan; Fessler, Jeffrey A.

2016-01-01

This paper considers the problem of unconstrained minimization of smooth convex functions having Lipschitz continuous gradients with known Lipschitz constant. We recently proposed the optimized gradient method for this problem and showed that it has a worst-case convergence bound for the cost function decrease that is twice as small as that of Nesterov’s fast gradient method, yet has a similarly efficient practical implementation. Drori showed recently that the optimized gradient method has optimal complexity for the cost function decrease over the general class of first-order methods. This optimality makes it important to study fully the convergence properties of the optimized gradient method. The previous worst-case convergence bound for the optimized gradient method was derived for only the last iterate of a secondary sequence. This paper provides an analytic convergence bound for the primary sequence generated by the optimized gradient method. We then discuss additional convergence properties of the optimized gradient method, including the interesting fact that the optimized gradient method has two types of worstcase functions: a piecewise affine-quadratic function and a quadratic function. These results help complete the theory of an optimal first-order method for smooth convex minimization. PMID:28461707

A novel optimization algorithm for MIMO Hammerstein model identification under heavy-tailed noise.

PubMed

Jin, Qibing; Wang, Hehe; Su, Qixin; Jiang, Beiyan; Liu, Qie

2018-01-01

In this paper, we study the system identification of multi-input multi-output (MIMO) Hammerstein processes under the typical heavy-tailed noise. To the best of our knowledge, there is no general analytical method to solve this identification problem. Motivated by this, we propose a general identification method to solve this problem based on a Gaussian-Mixture Distribution intelligent optimization algorithm (GMDA). The nonlinear part of Hammerstein process is modeled by a Radial Basis Function (RBF) neural network, and the identification problem is converted to an optimization problem. To overcome the drawbacks of analytical identification method in the presence of heavy-tailed noise, a meta-heuristic optimization algorithm, Cuckoo search (CS) algorithm is used. To improve its performance for this identification problem, the Gaussian-mixture Distribution (GMD) and the GMD sequences are introduced to improve the performance of the standard CS algorithm. Numerical simulations for different MIMO Hammerstein models are carried out, and the simulation results verify the effectiveness of the proposed GMDA. Copyright © 2017 ISA. Published by Elsevier Ltd. All rights reserved.

An Active Learning Exercise for Introducing Agent-Based Modeling

ERIC Educational Resources Information Center

Pinder, Jonathan P.

2013-01-01

Recent developments in agent-based modeling as a method of systems analysis and optimization indicate that students in business analytics need an introduction to the terminology, concepts, and framework of agent-based modeling. This article presents an active learning exercise for MBA students in business analytics that demonstrates agent-based…

Analytical Tools to Improve Optimization Procedures for Lateral Flow Assays

PubMed Central

Hsieh, Helen V.; Dantzler, Jeffrey L.; Weigl, Bernhard H.

2017-01-01

Immunochromatographic or lateral flow assays (LFAs) are inexpensive, easy to use, point-of-care medical diagnostic tests that are found in arenas ranging from a doctor’s office in Manhattan to a rural medical clinic in low resource settings. The simplicity in the LFA itself belies the complex task of optimization required to make the test sensitive, rapid and easy to use. Currently, the manufacturers develop LFAs by empirical optimization of material components (e.g., analytical membranes, conjugate pads and sample pads), biological reagents (e.g., antibodies, blocking reagents and buffers) and the design of delivery geometry. In this paper, we will review conventional optimization and then focus on the latter and outline analytical tools, such as dynamic light scattering and optical biosensors, as well as methods, such as microfluidic flow design and mechanistic models. We are applying these tools to find non-obvious optima of lateral flow assays for improved sensitivity, specificity and manufacturing robustness. PMID:28555034

Complex Investigations of Sapphire Crystals Production

NASA Astrophysics Data System (ADS)

Malyukov, S. P.; Klunnikova, Yu V.

The problem of optimum conditions choice for processing sapphire substrates was solved with optimization methods and with combination of analytical simulation methods, experiment and expert system technology. The experimental results and software give rather full information on features of real structure of the sapphire crystal substrates and can be effectively used for optimization of technology of the substrate preparation for electronic devices.

On finding the analytic dependencies of the external field potential on the control function when optimizing the beam dynamics

NASA Astrophysics Data System (ADS)

Ovsyannikov, A. D.; Kozynchenko, S. A.; Kozynchenko, V. A.

2017-12-01

When developing a particle accelerator for generating the high-precision beams, the injection system design is of importance, because it largely determines the output characteristics of the beam. At the present paper we consider the injection systems consisting of electrodes with given potentials. The design of such systems requires carrying out simulation of beam dynamics in the electrostatic fields. For external field simulation we use the new approach, proposed by A.D. Ovsyannikov, which is based on analytical approximations, or finite difference method, taking into account the real geometry of the injection system. The software designed for solving the problems of beam dynamics simulation and optimization in the injection system for non-relativistic beams has been developed. Both beam dynamics and electric field simulations in the injection system which use analytical approach and finite difference method have been made and the results presented in this paper.

Simultaneous determination of macronutrients, micronutrients and trace elements in mineral fertilizers by inductively coupled plasma optical emission spectrometry

NASA Astrophysics Data System (ADS)

de Oliveira Souza, Sidnei; da Costa, Silvânio Silvério Lopes; Santos, Dayane Melo; dos Santos Pinto, Jéssica; Garcia, Carlos Alexandre Borges; Alves, José do Patrocínio Hora; Araujo, Rennan Geovanny Oliveira

2014-06-01

An analytical method for simultaneous determination of macronutrients (Ca, Mg, Na and P), micronutrients (Cu, Fe, Mn and Zn) and trace elements (Al, As, Cd, Pb and V) in mineral fertilizers was optimized. Two-level full factorial design was applied to evaluate the optimal proportions of reagents used in the sample digestion on hot plate. A Doehlert design for two variables was used to evaluate the operating conditions of the inductively coupled plasma optical emission spectrometer in order to accomplish the simultaneous determination of the analyte concentrations. The limits of quantification (LOQs) ranged from 2.0 mg kg- 1 for Mn to 77.3 mg kg- 1 for P. The accuracy and precision of the proposed method were evaluated by analysis of standard reference materials (SRMs) of Western phosphate rock (NIST 694), Florida phosphate rock (NIST 120C) and Trace elements in multi-nutrient fertilizer (NIST 695), considered to be adequate for simultaneous determination. Twenty-one samples of mineral fertilizers collected in Sergipe State, Brazil, were analyzed. For all samples, the As, Ca, Cd and Pb concentrations were below the LOQ values of the analytical method. For As, Cd and Pb the obtained LOQ values were below the maximum limit allowed by the Brazilian Ministry of Agriculture, Livestock and Food Supply (Ministério da Agricultura, Pecuária e Abastecimento - MAPA). The optimized method presented good accuracy and was effectively applied to quantitative simultaneous determination of the analytes in mineral fertilizers by inductively coupled plasma optical emission spectrometry (ICP OES).

A developed nearly analytic discrete method for forward modeling in the frequency domain

NASA Astrophysics Data System (ADS)

Liu, Shaolin; Lang, Chao; Yang, Hui; Wang, Wenshuai

2018-02-01

High-efficiency forward modeling methods play a fundamental role in full waveform inversion (FWI). In this paper, the developed nearly analytic discrete (DNAD) method is proposed to accelerate frequency-domain forward modeling processes. We first derive the discretization of frequency-domain wave equations via numerical schemes based on the nearly analytic discrete (NAD) method to obtain a linear system. The coefficients of numerical stencils are optimized to make the linear system easier to solve and to minimize computing time. Wavefield simulation and numerical dispersion analysis are performed to compare the numerical behavior of DNAD method with that of the conventional NAD method. The results demonstrate the superiority of our proposed method. Finally, the DNAD method is implemented in frequency-domain FWI, and high-resolution inverse results are obtained.

Computer modeling of a two-junction, monolithic cascade solar cell

NASA Technical Reports Server (NTRS)

Lamorte, M. F.; Abbott, D.

1979-01-01

The theory and design criteria for monolithic, two-junction cascade solar cells are described. The departure from the conventional solar cell analytical method and the reasons for using the integral form of the continuity equations are briefly discussed. The results of design optimization are presented. The energy conversion efficiency that is predicted for the optimized structure is greater than 30% at 300 K, AMO and one sun. The analytical method predicts device performance characteristics as a function of temperature. The range is restricted to 300 to 600 K. While the analysis is capable of determining most of the physical processes occurring in each of the individual layers, only the more significant device performance characteristics are presented.

Optimization of the Determination Method for Dissolved Cyanobacterial Toxin BMAA in Natural Water.

PubMed

Yan, Boyin; Liu, Zhiquan; Huang, Rui; Xu, Yongpeng; Liu, Dongmei; Lin, Tsair-Fuh; Cui, Fuyi

2017-10-17

There is a serious dispute on the existence of β-N-methylamino-l-alanine (BMAA) in water, which is a neurotoxin that may cause amyotrophic lateral sclerosis/Parkinson's disease (ALS/PDC) and Alzheimer' disease. It is believed that a reliable and sensitive analytical method for the determination of BMAA is urgently required to resolve this dispute. In the present study, the solid phase extraction (SPE) procedure and the analytical method for dissolved BMAA in water were investigated and optimized. The results showed both derivatized and underivatized methods were qualified for the measurement of BMAA and its isomer in natural water, and the limit of detection and the precision of the two methods were comparable. Cartridge characteristics and SPE conditions could greatly affect the SPE performance, and the competition of natural organic matter is the primary factor causing the low recovery of BMAA, which was reduced from approximately 90% in pure water to 38.11% in natural water. The optimized SPE method for BMAA was a combination of rinsed SPE cartridges, controlled loading/elution rates and elution solution, evaporation at 55 °C, reconstitution of a solution mixture, and filtration by polyvinylidene fluoride membrane. This optimized method achieved > 88% recovery of BMAA in both algal solution and river water. The developed method can provide an efficient way to evaluate the actual concentration levels of BMAA in actual water environments and drinking water systems.

Optimization of analytical parameters for inferring relationships among Escherichia coli isolates from repetitive-element PCR by maximizing correspondence with multilocus sequence typing data.

PubMed

Goldberg, Tony L; Gillespie, Thomas R; Singer, Randall S

2006-09-01

Repetitive-element PCR (rep-PCR) is a method for genotyping bacteria based on the selective amplification of repetitive genetic elements dispersed throughout bacterial chromosomes. The method has great potential for large-scale epidemiological studies because of its speed and simplicity; however, objective guidelines for inferring relationships among bacterial isolates from rep-PCR data are lacking. We used multilocus sequence typing (MLST) as a "gold standard" to optimize the analytical parameters for inferring relationships among Escherichia coli isolates from rep-PCR data. We chose 12 isolates from a large database to represent a wide range of pairwise genetic distances, based on the initial evaluation of their rep-PCR fingerprints. We conducted MLST with these same isolates and systematically varied the analytical parameters to maximize the correspondence between the relationships inferred from rep-PCR and those inferred from MLST. Methods that compared the shapes of densitometric profiles ("curve-based" methods) yielded consistently higher correspondence values between data types than did methods that calculated indices of similarity based on shared and different bands (maximum correspondences of 84.5% and 80.3%, respectively). Curve-based methods were also markedly more robust in accommodating variations in user-specified analytical parameter values than were "band-sharing coefficient" methods, and they enhanced the reproducibility of rep-PCR. Phylogenetic analyses of rep-PCR data yielded trees with high topological correspondence to trees based on MLST and high statistical support for major clades. These results indicate that rep-PCR yields accurate information for inferring relationships among E. coli isolates and that accuracy can be enhanced with the use of analytical methods that consider the shapes of densitometric profiles.

A New Unified Analysis of Estimate Errors by Model-Matching Phase-Estimation Methods for Sensorless Drive of Permanent-Magnet Synchronous Motors and New Trajectory-Oriented Vector Control, Part II

NASA Astrophysics Data System (ADS)

Shinnaka, Shinji

This paper presents a new unified analysis of estimate errors by model-matching extended-back-EMF estimation methods for sensorless drive of permanent-magnet synchronous motors. Analytical solutions about estimate errors, whose validity is confirmed by numerical experiments, are rich in universality and applicability. As an example of universality and applicability, a new trajectory-oriented vector control method is proposed, which can realize directly quasi-optimal strategy minimizing total losses with no additional computational loads by simply orienting one of vector-control coordinates to the associated quasi-optimal trajectory. The coordinate orientation rule, which is analytically derived, is surprisingly simple. Consequently the trajectory-oriented vector control method can be applied to a number of conventional vector control systems using model-matching extended-back-EMF estimation methods.

Andy Walker | NREL

Science.gov Websites

efficiency and renewable energy projects. His patent on the Renewable Energy Optimization (REO) method of distribution function for time-series simulation Analytical and numerical optimization Project delivery with System Operations and Maintenance: 2nd Edition, 2016, NREL/Sandia/Sunspec Alliance SuNLaMP PV O&M

Separation of aromatic carboxylic acids using quaternary ammonium salts on reversed-phase HPLC. 2. Application for the analysis of Loy Yang coal oxidation products

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

Kawamura, K.; Okuwaki, A.; Verheyen, T.V.

In order to develop separation processes and analytical methods for aromatic carboxylic acids for the coal oxidation products, the separation behavior of aromatic carboxylic acids on a reversed-phase HPLC using eluent containing quaternary ammonium salt was optimized using the solvent gradient method. This method was applied for the analysis of Loy Yang coal oxidation products. It was confirmed that the analytical data using this method were consistent with those determined using gas chromatography.

Optimization of two-dimensional gas chromatography time-of-flight mass spectrometry for separation and estimation of the residues of 160 pesticides and 25 persistent organic pollutants in grape and wine.

PubMed

Dasgupta, Soma; Banerjee, Kaushik; Patil, Sangram H; Ghaste, Manoj; Dhumal, K N; Adsule, Pandurang G

2010-06-11

Two-dimensional gas chromatography (GCxGC) coupled with time-of-flight mass spectrometric (TOFMS) method was optimized for simultaneous analysis of 160 pesticides, 12 dioxin-like polychlorinated biphenyls (PCBs), 12 polyaromatic hydrocarbons (PAHs) and bisphenol A in grape and wine. GCxGC-TOFMS could separate all the 185 analytes within 38min with >85% NIST library-based mass spectral confirmations. The matrix effect quantified as the ratio of the slope of matrix-matched to solvent calibrations was within 0.5-1.5 for most analytes. LOQ of most of the analytes was < or =10microg/L with nine exceptions having LOQs of 12.5-25microg/L. Recoveries ranged between 70 and 120% with <20% expanded uncertainties for 151 and 148 compounds in grape and wine, respectively, with intra-laboratory Horwitz ratio <0.2 for all analytes. The method was evaluated in the incurred grape samples where residues of cypermethrin, permethrin, chlorpyriphos, metalaxyl and etophenprox were detected at below MRL. Copyright 2010 Elsevier B.V. All rights reserved.

Improvement of LOD in Fluorescence Detection with Spectrally Nonuniform Background by Optimization of Emission Filtering.

PubMed

Galievsky, Victor A; Stasheuski, Alexander S; Krylov, Sergey N

2017-10-17

The limit-of-detection (LOD) in analytical instruments with fluorescence detection can be improved by reducing noise of optical background. Efficiently reducing optical background noise in systems with spectrally nonuniform background requires complex optimization of an emission filter-the main element of spectral filtration. Here, we introduce a filter-optimization method, which utilizes an expression for the signal-to-noise ratio (SNR) as a function of (i) all noise components (dark, shot, and flicker), (ii) emission spectrum of the analyte, (iii) emission spectrum of the optical background, and (iv) transmittance spectrum of the emission filter. In essence, the noise components and the emission spectra are determined experimentally and substituted into the expression. This leaves a single variable-the transmittance spectrum of the filter-which is optimized numerically by maximizing SNR. Maximizing SNR provides an accurate way of filter optimization, while a previously used approach based on maximizing a signal-to-background ratio (SBR) is the approximation that can lead to much poorer LOD specifically in detection of fluorescently labeled biomolecules. The proposed filter-optimization method will be an indispensable tool for developing new and improving existing fluorescence-detection systems aiming at ultimately low LOD.

Optimization with artificial neural network systems - A mapping principle and a comparison to gradient based methods

NASA Technical Reports Server (NTRS)

Leong, Harrison Monfook

1988-01-01

General formulae for mapping optimization problems into systems of ordinary differential equations associated with artificial neural networks are presented. A comparison is made to optimization using gradient-search methods. The performance measure is the settling time from an initial state to a target state. A simple analytical example illustrates a situation where dynamical systems representing artificial neural network methods would settle faster than those representing gradient-search. Settling time was investigated for a more complicated optimization problem using computer simulations. The problem was a simplified version of a problem in medical imaging: determining loci of cerebral activity from electromagnetic measurements at the scalp. The simulations showed that gradient based systems typically settled 50 to 100 times faster than systems based on current neural network optimization methods.

Global optimization method based on ray tracing to achieve optimum figure error compensation

NASA Astrophysics Data System (ADS)

Liu, Xiaolin; Guo, Xuejia; Tang, Tianjin

2017-02-01

Figure error would degrade the performance of optical system. When predicting the performance and performing system assembly, compensation by clocking of optical components around the optical axis is a conventional but user-dependent method. Commercial optical software cannot optimize this clocking. Meanwhile existing automatic figure-error balancing methods can introduce approximate calculation error and the build process of optimization model is complex and time-consuming. To overcome these limitations, an accurate and automatic global optimization method of figure error balancing is proposed. This method is based on precise ray tracing to calculate the wavefront error, not approximate calculation, under a given elements' rotation angles combination. The composite wavefront error root-mean-square (RMS) acts as the cost function. Simulated annealing algorithm is used to seek the optimal combination of rotation angles of each optical element. This method can be applied to all rotational symmetric optics. Optimization results show that this method is 49% better than previous approximate analytical method.

Formulation and application of optimal homotopty asymptotic method to coupled differential-difference equations.

PubMed

Ullah, Hakeem; Islam, Saeed; Khan, Ilyas; Shafie, Sharidan; Fiza, Mehreen

2015-01-01

In this paper we applied a new analytic approximate technique Optimal Homotopy Asymptotic Method (OHAM) for treatment of coupled differential-difference equations (DDEs). To see the efficiency and reliability of the method, we consider Relativistic Toda coupled nonlinear differential-difference equation. It provides us a convenient way to control the convergence of approximate solutions when it is compared with other methods of solution found in the literature. The obtained solutions show that OHAM is effective, simpler, easier and explicit.

Formulation and Application of Optimal Homotopty Asymptotic Method to Coupled Differential - Difference Equations

PubMed Central

Ullah, Hakeem; Islam, Saeed; Khan, Ilyas; Shafie, Sharidan; Fiza, Mehreen

2015-01-01

In this paper we applied a new analytic approximate technique Optimal Homotopy Asymptotic Method (OHAM) for treatment of coupled differential- difference equations (DDEs). To see the efficiency and reliability of the method, we consider Relativistic Toda coupled nonlinear differential-difference equation. It provides us a convenient way to control the convergence of approximate solutions when it is compared with other methods of solution found in the literature. The obtained solutions show that OHAM is effective, simpler, easier and explicit. PMID:25874457

Optimization of magnet end-winding geometry

NASA Astrophysics Data System (ADS)

Reusch, Michael F.; Weissenburger, Donald W.; Nearing, James C.

1994-03-01

A simple, almost entirely analytic, method for the optimization of stress-reduced magnet-end winding paths for ribbon-like superconducting cable is presented. This technique is based on characterization of these paths as developable surfaces, i.e., surfaces whose intrinsic geometry is flat. The method is applicable to winding mandrels of arbitrary geometry. Computational searches for optimal winding paths are easily implemented via the technique. Its application to the end configuration of cylindrical Superconducting Super Collider (SSC)-type magnets is discussed. The method may be useful for other engineering problems involving the placement of thin sheets of material.

Available Resources | Division of Cancer Prevention

Cancer.gov

Preclinical pharmacology and efficacy studies Identification and evaluation of intermediate biomarkers Formulation optimization for enhanced bioavailability and clinical usefulness Analytical method development for investigational agents in bulk form and in biological fluids and tissues PK and PK-PD modeling to optimize dosing regimen Scale-up non-cGMP and cGMP production of

Analysis of flavonoids from lotus (Nelumbo nucifera) leaves using high performance liquid chromatography/photodiode array detector tandem electrospray ionization mass spectrometry and an extraction method optimized by orthogonal design.

PubMed

Chen, Sha; Wu, Ben-Hong; Fang, Jin-Bao; Liu, Yan-Ling; Zhang, Hao-Hao; Fang, Lin-Chuan; Guan, Le; Li, Shao-Hua

2012-03-02

The extraction protocol of flavonoids from lotus (Nelumbo nucifera) leaves was optimized through an orthogonal design. The solvent was the most important factor comparing solvent, solvent:tissue ratio, extraction time, and temperature. The highest yield of flavonoids was achieved with 70% methanol-water and a solvent:tissue ratio of 30:1 at 4 °C for 36 h. The optimized analytical method for HPLC was a multi-step gradient elution using 0.5% formic acid (A) and CH₃CN containing 0.1% formic acid (B), at a flow rate of 0.6 mL/min. Using this optimized method, thirteen flavonoids were simultaneously separated and identified by high performance liquid chromatography coupled with photodiode array detection/electrospray ionization mass spectrometry (HPLC/DAD/ESI-MS(n)). Five of the bioactive compounds are reported in lotus leaves for the first time. The flavonoid content of the leaves of three representative cultivars was assessed under the optimized extraction and HPLC analytical conditions, and the seed-producing cultivar 'Baijianlian' had the highest flavonoid content compared with rhizome-producing 'Zhimahuoulian' and wild floral cultivar 'Honglian'. Copyright © 2012 Elsevier B.V. All rights reserved.

Numerical optimization using flow equations.

PubMed

Punk, Matthias

2014-12-01

We develop a method for multidimensional optimization using flow equations. This method is based on homotopy continuation in combination with a maximum entropy approach. Extrema of the optimizing functional correspond to fixed points of the flow equation. While ideas based on Bayesian inference such as the maximum entropy method always depend on a prior probability, the additional step in our approach is to perform a continuous update of the prior during the homotopy flow. The prior probability thus enters the flow equation only as an initial condition. We demonstrate the applicability of this optimization method for two paradigmatic problems in theoretical condensed matter physics: numerical analytic continuation from imaginary to real frequencies and finding (variational) ground states of frustrated (quantum) Ising models with random or long-range antiferromagnetic interactions.

Numerical optimization using flow equations

NASA Astrophysics Data System (ADS)

Punk, Matthias

2014-12-01

We develop a method for multidimensional optimization using flow equations. This method is based on homotopy continuation in combination with a maximum entropy approach. Extrema of the optimizing functional correspond to fixed points of the flow equation. While ideas based on Bayesian inference such as the maximum entropy method always depend on a prior probability, the additional step in our approach is to perform a continuous update of the prior during the homotopy flow. The prior probability thus enters the flow equation only as an initial condition. We demonstrate the applicability of this optimization method for two paradigmatic problems in theoretical condensed matter physics: numerical analytic continuation from imaginary to real frequencies and finding (variational) ground states of frustrated (quantum) Ising models with random or long-range antiferromagnetic interactions.

Exploration Opportunity Search of Near-earth Objects Based on Analytical Gradients

NASA Astrophysics Data System (ADS)

Ren, Yuan; Cui, Ping-Yuan; Luan, En-Jie

2008-07-01

The problem of search of opportunity for the exploration of near-earth minor objects is investigated. For rendezvous missions, the analytical gradients of the performance index with respect to the free parameters are derived using the variational calculus and the theory of state-transition matrix. After generating randomly some initial guesses in the search space, the performance index is optimized, guided by the analytical gradients, leading to the local minimum points representing the potential launch opportunities. This method not only keeps the global-search property of the traditional method, but also avoids the blindness in the latter, thereby increasing greatly the computing speed. Furthermore, with this method, the searching precision could be controlled effectively.

Search of exploration opportunity for near earth objects based on analytical gradients

NASA Astrophysics Data System (ADS)

Ren, Y.; Cui, P. Y.; Luan, E. J.

2008-01-01

The problem of searching for exploration opportunity of near Earth objects is investigated. For rendezvous missions, the analytical gradients of performance index with respect to free parameters are derived by combining the calculus of variation with the theory of state-transition matrix. Then, some initial guesses are generated random in the search space, and the performance index is optimized with the guidance of analytical gradients from these initial guesses. This method not only keeps the property of global search in traditional method, but also avoids the blindness in the traditional exploration opportunity search; hence, the computing speed could be increased greatly. Furthermore, by using this method, the search precision could be controlled effectively.

Optimization of Analytical Potentials for Coarse-Grained Biopolymer Models.

PubMed

Mereghetti, Paolo; Maccari, Giuseppe; Spampinato, Giulia Lia Beatrice; Tozzini, Valentina

2016-08-25

The increasing trend in the recent literature on coarse grained (CG) models testifies their impact in the study of complex systems. However, the CG model landscape is variegated: even considering a given resolution level, the force fields are very heterogeneous and optimized with very different parametrization procedures. Along the road for standardization of CG models for biopolymers, here we describe a strategy to aid building and optimization of statistics based analytical force fields and its implementation in the software package AsParaGS (Assisted Parameterization platform for coarse Grained modelS). Our method is based on the use and optimization of analytical potentials, optimized by targeting internal variables statistical distributions by means of the combination of different algorithms (i.e., relative entropy driven stochastic exploration of the parameter space and iterative Boltzmann inversion). This allows designing a custom model that endows the force field terms with a physically sound meaning. Furthermore, the level of transferability and accuracy can be tuned through the choice of statistical data set composition. The method-illustrated by means of applications to helical polypeptides-also involves the analysis of two and three variable distributions, and allows handling issues related to the FF term correlations. AsParaGS is interfaced with general-purpose molecular dynamics codes and currently implements the "minimalist" subclass of CG models (i.e., one bead per amino acid, Cα based). Extensions to nucleic acids and different levels of coarse graining are in the course.

Mass Spectrometry Parameters Optimization for the 46 Multiclass Pesticides Determination in Strawberries with Gas Chromatography Ion-Trap Tandem Mass Spectrometry

NASA Astrophysics Data System (ADS)

Fernandes, Virgínia C.; Vera, Jose L.; Domingues, Valentina F.; Silva, Luís M. S.; Mateus, Nuno; Delerue-Matos, Cristina

2012-12-01

Multiclass analysis method was optimized in order to analyze pesticides traces by gas chromatography with ion-trap and tandem mass spectrometry (GC-MS/MS). The influence of some analytical parameters on pesticide signal response was explored. Five ion trap mass spectrometry (IT-MS) operating parameters, including isolation time (IT), excitation voltage (EV), excitation time (ET), maximum excitation energy or " q" value (q), and isolation mass window (IMW) were numerically tested in order to maximize the instrument analytical signal response. For this, multiple linear regression was used in data analysis to evaluate the influence of the five parameters on the analytical response in the ion trap mass spectrometer and to predict its response. The assessment of the five parameters based on the regression equations substantially increased the sensitivity of IT-MS/MS in the MS/MS mode. The results obtained show that for most of the pesticides, these parameters have a strong influence on both signal response and detection limit. Using the optimized method, a multiclass pesticide analysis was performed for 46 pesticides in a strawberry matrix. Levels higher than the limit established for strawberries by the European Union were found in some samples.

Performance of local optimization in single-plane fluoroscopic analysis for total knee arthroplasty.

PubMed

Prins, A H; Kaptein, B L; Stoel, B C; Lahaye, D J P; Valstar, E R

2015-11-05

Fluoroscopy-derived joint kinematics plays an important role in the evaluation of knee prostheses. Fluoroscopic analysis requires estimation of the 3D prosthesis pose from its 2D silhouette in the fluoroscopic image, by optimizing a dissimilarity measure. Currently, extensive user-interaction is needed, which makes analysis labor-intensive and operator-dependent. The aim of this study was to review five optimization methods for 3D pose estimation and to assess their performance in finding the correct solution. Two derivative-free optimizers (DHSAnn and IIPM) and three gradient-based optimizers (LevMar, DoNLP2 and IpOpt) were evaluated. For the latter three optimizers two different implementations were evaluated: one with a numerically approximated gradient and one with an analytically derived gradient for computational efficiency. On phantom data, all methods were able to find the 3D pose within 1mm and 1° in more than 85% of cases. IpOpt had the highest success-rate: 97%. On clinical data, the success rates were higher than 85% for the in-plane positions, but not for the rotations. IpOpt was the most expensive method and the application of an analytically derived gradients accelerated the gradient-based methods by a factor 3-4 without any differences in success rate. In conclusion, 85% of the frames can be analyzed automatically in clinical data and only 15% of the frames require manual supervision. The optimal success-rate on phantom data (97% with IpOpt) on phantom data indicates that even less supervision may become feasible. Copyright © 2015 Elsevier Ltd. All rights reserved.

A Novel Consensus-Based Particle Swarm Optimization-Assisted Trust-Tech Methodology for Large-Scale Global Optimization.

PubMed

Zhang, Yong-Feng; Chiang, Hsiao-Dong

2017-09-01

A novel three-stage methodology, termed the "consensus-based particle swarm optimization (PSO)-assisted Trust-Tech methodology," to find global optimal solutions for nonlinear optimization problems is presented. It is composed of Trust-Tech methods, consensus-based PSO, and local optimization methods that are integrated to compute a set of high-quality local optimal solutions that can contain the global optimal solution. The proposed methodology compares very favorably with several recently developed PSO algorithms based on a set of small-dimension benchmark optimization problems and 20 large-dimension test functions from the CEC 2010 competition. The analytical basis for the proposed methodology is also provided. Experimental results demonstrate that the proposed methodology can rapidly obtain high-quality optimal solutions that can contain the global optimal solution. The scalability of the proposed methodology is promising.

Ultra-trace levels analysis of microcystins and nodularin in surface water by on-line solid-phase extraction with high-performance liquid chromatography tandem mass spectrometry.

PubMed

Balest, Lydia; Murgolo, Sapia; Sciancalepore, Lucia; Montemurro, Patrizia; Abis, Pier Paolo; Pastore, Carlo; Mascolo, Giuseppe

2016-06-01

An on-line solid phase extraction coupled with high-performance liquid chromatography in tandem with mass spectrometry (on-line SPE/HPLC/MS-MS) method for the determination of five microcystins and nodularin in surface waters at submicrogram per liter concentrations has been optimized. Maximum recoveries were achieved by carefully optimizing the extraction sample volume, loading solvent, wash solvent, and pH of the sample. The developed method was also validated according to both UNI EN ISO IEC 17025 and UNICHIM guidelines. Specifically, ten analytical runs were performed at three different concentration levels using a reference mix solution containing the six analytes. The method was applied for monitoring the concentrations of microcystins and nodularin in real surface water during a sampling campaign of 9 months in which the ELISA method was used as standard official method. The results of the two methods were compared showing good agreement when the highest concentration values of MCs were found. Graphical abstract An on-line SPE/HPLC/MS-MS method for the determination of five microcystins and nodularin in surface waters at sub μg L(-1) was optimized and compared with ELISA assay method for real samples.

Spectrophotometric determination of sulphate in automotive fuel ethanol by sequential injection analysis using dimethylsulphonazo(III) reaction.

PubMed

de Oliveira, Fabio Santos; Korn, Mauro

2006-01-15

A sensitive SIA method was developed for sulphate determination in automotive fuel ethanol. This method was based on the reaction of sulphate with barium-dimethylsulphonazo(III) leading to a decrease on the magnitude of analytical signal monitored at 665 nm. Alcohol fuel samples were previously burned up to avoid matrix effects for sulphate determinations. Binary sampling and stop-flow strategies were used to increase the sensitivity of the method. The optimization of analytical parameter was performed by response surface method using Box-Behnker and central composite designs. The proposed sequential flow procedure permits to determine up to 10.0mg SO(4)(2-)l(-1) with R.S.D. <2.5% and limit of detection of 0.27 mg l(-1). The method has been successfully applied for sulphate determination in automotive fuel alcohol and the results agreed with the reference volumetric method. In the optimized condition the SIA system carried out 27 samples per hour.

Scalable Rapidly Deployable Convex Optimization for Data Analytics

DTIC Science & Technology

SOCPs , SDPs, exponential cone programs, and power cone programs. CVXPY supports basic methods for distributed optimization, on...multiple heterogenous platforms. We have also done basic research in various application areas , using CVXPY , to demonstrate its usefulness. See attached report for publication information....Over the period of the contract we have developed the full stack for wide use of convex optimization, in machine learning and many other areas .

Using design of experiments to optimize derivatization with methyl chloroformate for quantitative analysis of the aqueous phase from hydrothermal liquefaction of biomass.

PubMed

Madsen, René Bjerregaard; Jensen, Mads Mørk; Mørup, Anders Juul; Houlberg, Kasper; Christensen, Per Sigaard; Klemmer, Maika; Becker, Jacob; Iversen, Bo Brummerstedt; Glasius, Marianne

2016-03-01

Hydrothermal liquefaction is a promising technique for the production of bio-oil. The process produces an oil phase, a gas phase, a solid residue, and an aqueous phase. Gas chromatography coupled with mass spectrometry is used to analyze the complex aqueous phase. Especially small organic acids and nitrogen-containing compounds are of interest. The efficient derivatization reagent methyl chloroformate was used to make analysis of the complex aqueous phase from hydrothermal liquefaction of dried distillers grains with solubles possible. A circumscribed central composite design was used to optimize the responses of both derivatized and nonderivatized analytes, which included small organic acids, pyrazines, phenol, and cyclic ketones. Response surface methodology was used to visualize significant factors and identify optimized derivatization conditions (volumes of methyl chloroformate, NaOH solution, methanol, and pyridine). Twenty-nine analytes of small organic acids, pyrazines, phenol, and cyclic ketones were quantified. An additional three analytes were pseudoquantified with use of standards with similar mass spectra. Calibration curves with high correlation coefficients were obtained, in most cases R (2)  > 0.991. Method validation was evaluated with repeatability, and spike recoveries of all 29 analytes were obtained. The 32 analytes were quantified in samples from the commissioning of a continuous flow reactor and in samples from recirculation experiments involving the aqueous phase. The results indicated when the steady-state condition of the flow reactor was obtained and the effects of recirculation. The validated method will be especially useful for investigations of the effect of small organic acids on the hydrothermal liquefaction process.

Optimism and Physical Health: A Meta-analytic Review

PubMed Central

Rasmussen, Heather N.; Greenhouse, Joel B.

2010-01-01

Background Prior research links optimism to physical health, but the strength of the association has not been systematically evaluated. Purpose The purpose of this study is to conduct a meta-analytic review to determine the strength of the association between optimism and physical health. Methods The findings from 83 studies, with 108 effect sizes (ESs), were included in the analyses, using random-effects models. Results Overall, the mean ES characterizing the relationship between optimism and physical health outcomes was 0.17, p<.001. ESs were larger for studies using subjective (versus objective) measures of physical health. Subsidiary analyses were also conducted grouping studies into those that focused solely on mortality, survival, cardiovascular outcomes, physiological markers (including immune function), immune function only, cancer outcomes, outcomes related to pregnancy, physical symptoms, or pain. In each case, optimism was a significant predictor of health outcomes or markers, all p<.001. Conclusions Optimism is a significant predictor of positive physical health outcomes. PMID:19711142

Multi-disciplinary optimization of aeroservoelastic systems

NASA Technical Reports Server (NTRS)

Karpel, Mordechay

1990-01-01

Efficient analytical and computational tools for simultaneous optimal design of the structural and control components of aeroservoelastic systems are presented. The optimization objective is to achieve aircraft performance requirements and sufficient flutter and control stability margins with a minimal weight penalty and without violating the design constraints. Analytical sensitivity derivatives facilitate an efficient optimization process which allows a relatively large number of design variables. Standard finite element and unsteady aerodynamic routines are used to construct a modal data base. Minimum State aerodynamic approximations and dynamic residualization methods are used to construct a high accuracy, low order aeroservoelastic model. Sensitivity derivatives of flutter dynamic pressure, control stability margins and control effectiveness with respect to structural and control design variables are presented. The performance requirements are utilized by equality constraints which affect the sensitivity derivatives. A gradient-based optimization algorithm is used to minimize an overall cost function. A realistic numerical example of a composite wing with four controls is used to demonstrate the modeling technique, the optimization process, and their accuracy and efficiency.

Multidisciplinary optimization of aeroservoelastic systems using reduced-size models

NASA Technical Reports Server (NTRS)

Karpel, Mordechay

1992-01-01

Efficient analytical and computational tools for simultaneous optimal design of the structural and control components of aeroservoelastic systems are presented. The optimization objective is to achieve aircraft performance requirements and sufficient flutter and control stability margins with a minimal weight penalty and without violating the design constraints. Analytical sensitivity derivatives facilitate an efficient optimization process which allows a relatively large number of design variables. Standard finite element and unsteady aerodynamic routines are used to construct a modal data base. Minimum State aerodynamic approximations and dynamic residualization methods are used to construct a high accuracy, low order aeroservoelastic model. Sensitivity derivatives of flutter dynamic pressure, control stability margins and control effectiveness with respect to structural and control design variables are presented. The performance requirements are utilized by equality constraints which affect the sensitivity derivatives. A gradient-based optimization algorithm is used to minimize an overall cost function. A realistic numerical example of a composite wing with four controls is used to demonstrate the modeling technique, the optimization process, and their accuracy and efficiency.

Automation of POST Cases via External Optimizer and "Artificial p2" Calculation

NASA Technical Reports Server (NTRS)

Dees, Patrick D.; Zwack, Mathew R.; Michelson, Diane K.

2017-01-01

During conceptual design speed and accuracy are often at odds. Specifically in the realm of launch vehicles, optimizing the ascent trajectory requires a larger pool of analytical power and expertise. Experienced analysts working on familiar vehicles can produce optimal trajectories in a short time frame, however whenever either "experienced" or "familiar " is not applicable the optimization process can become quite lengthy. In order to construct a vehicle agnostic method an established global optimization algorithm is needed. In this work the authors develop an "artificial" error term to map arbitrary control vectors to non-zero error by which a global method can operate. Two global methods are compared alongside Design of Experiments and random sampling and are shown to produce comparable results to analysis done by a human expert.

Optimal Low-Thrust Limited-Power Transfers between Arbitrary Elliptic Coplanar Orbits

NASA Technical Reports Server (NTRS)

daSilvaFernandes, Sandro; dasChagasCarvalho, Francisco

2007-01-01

In this work, a complete first order analytical solution, which includes the short periodic terms, for the problem of optimal low-thrust limited-power transfers between arbitrary elliptic coplanar orbits in a Newtonian central gravity field is obtained through Hamilton-Jacobi theory and a perturbation method based on Lie series.

A computational method for optimizing fuel treatment locations

Treesearch

Mark A. Finney

2006-01-01

Modeling and experiments have suggested that spatial fuel treatment patterns can influence the movement of large fires. On simple theoretical landscapes consisting of two fuel types (treated and untreated) optimal patterns can be analytically derived that disrupt fire growth efficiently (i.e. with less area treated than random patterns). Although conceptually simple,...

Engine performance analysis and optimization of a dual-mode scramjet with varied inlet conditions

NASA Astrophysics Data System (ADS)

Tian, Lu; Chen, Li-Hong; Chen, Qiang; Zhong, Feng-Quan; Chang, Xin-Yu

2016-02-01

A dual-mode scramjet can operate in a wide range of flight conditions. Higher thrust can be generated by adopting suitable combustion modes. Based on the net thrust, an analysis and preliminary optimal design of a kerosene-fueled parameterized dual-mode scramjet at a crucial flight Mach number of 6 were investigated by using a modified quasi-one-dimensional method and simulated annealing strategy. Engine structure and heat release distributions, affecting the engine thrust, were chosen as analytical parameters for varied inlet conditions (isolator entrance Mach number: 1.5-3.5). Results show that different optimal heat release distributions and structural conditions can be obtained at five different inlet conditions. The highest net thrust of the parameterized dual-mode engine can be achieved by a subsonic combustion mode at an isolator entrance Mach number of 2.5. Additionally, the effects of heat release and scramjet structure on net thrust have been discussed. The present results and the developed analytical method can provide guidance for the design and optimization of high-performance dual-mode scramjets.

Development and validation of an MEKC method for determination of nitrogen-containing drugs in pharmaceutical preparations.

PubMed

Buiarelli, Francesca; Coccioli, Franco; Jasionowska, Renata; Terracciano, Alessandro

2008-09-01

A fast and accurate micellar electrokinetic capillary chromatography method was developed for quality control of pharmaceutical preparations containing cold remedies as acetaminophen, salicylamide, caffeine, phenylephrine, pseudoephedrine, norephedrine and chlorpheniramine. The method optimization was realized on a Beckman P/ACE System MDQ instrument. The baseline separation of seven analytes was performed in an uncoated fused silica capillary internal diameter (ID)=50 microm using tris-borate (20 mM, pH=8.5) containing sodium dodecyl sulphate 30 mM BGE. On line-UV detection at 214 nm was performed and the applied voltage was 10 kV. The operating temperature was 25 degrees C. After experimental conditions optimization, the proposed method was validated. The evaluated parameters were: precision of migration time and of corrected peak area ratio, linearity range, limit of detection, limit of quantification, accuracy (recovery), ruggedness and applicability. The method was then successfully applied for the analysis of three pharmaceutical preparations containing some of the analytes listed before.

A New Unified Analysis of Estimate Errors by Model-Matching Phase-Estimation Methods for Sensorless Drive of Permanent-Magnet Synchronous Motors and New Trajectory-Oriented Vector Control, Part I

NASA Astrophysics Data System (ADS)

Shinnaka, Shinji; Sano, Kousuke

This paper presents a new unified analysis of estimate errors by model-matching phase-estimation methods such as rotor-flux state-observers, back EMF state-observers, and back EMF disturbance-observers, for sensorless drive of permanent-magnet synchronous motors. Analytical solutions about estimate errors, whose validity is confirmed by numerical experiments, are rich in universality and applicability. As an example of universality and applicability, a new trajectory-oriented vector control method is proposed, which can realize directly quasi-optimal strategy minimizing total losses with no additional computational loads by simply orienting one of vector-control coordinates to the associated quasi-optimal trajectory. The coordinate orientation rule, which is analytically derived, is surprisingly simple. Consequently the trajectory-oriented vector control method can be applied to a number of conventional vector control systems using one of the model-matching phase-estimation methods.

Dynamic multiplexed analysis method using ion mobility spectrometer

DOEpatents

Belov, Mikhail E [Richland, WA

2010-05-18

A method for multiplexed analysis using ion mobility spectrometer in which the effectiveness and efficiency of the multiplexed method is optimized by automatically adjusting rates of passage of analyte materials through an IMS drift tube during operation of the system. This automatic adjustment is performed by the IMS instrument itself after determining the appropriate levels of adjustment according to the method of the present invention. In one example, the adjustment of the rates of passage for these materials is determined by quantifying the total number of analyte molecules delivered to the ion trap in a preselected period of time, comparing this number to the charge capacity of the ion trap, selecting a gate opening sequence; and implementing the selected gate opening sequence to obtain a preselected rate of analytes within said IMS drift tube.

Mass-based design and optimization of wave rotors for gas turbine engine enhancement

NASA Astrophysics Data System (ADS)

Chan, S.; Liu, H.

2017-03-01

An analytic method aiming at mass properties was developed for the preliminary design and optimization of wave rotors. In the present method, we introduce the mass balance principle into the design and thus can predict and optimize the mass qualities as well as the performance of wave rotors. A dedicated least-square method with artificial weighting coefficients was developed to solve the over-constrained system in the mass-based design. This method and the adoption of the coefficients were validated by numerical simulation. Moreover, the problem of fresh air exhaustion (FAE) was put forward and analyzed, and exhaust gas recirculation (EGR) was investigated. Parameter analyses and optimization elucidated which designs would not only achieve the best performance, but also operate with minimum EGR and no FAE.

Improving Free-Piston Stirling Engine Specific Power

NASA Technical Reports Server (NTRS)

Briggs, Maxwell Henry

2014-01-01

This work uses analytical methods to demonstrate the potential benefits of optimizing piston and/or displacer motion in a Stirling Engine. Isothermal analysis was used to show the potential benefits of ideal motion in ideal Stirling engines. Nodal analysis is used to show that ideal piston and displacer waveforms are not optimal in real Stirling engines. Constrained optimization was used to identify piston and displacer waveforms that increase Stirling engine specific power.

Improving Free-Piston Stirling Engine Specific Power

NASA Technical Reports Server (NTRS)

Briggs, Maxwell H.

2015-01-01

This work uses analytical methods to demonstrate the potential benefits of optimizing piston and/or displacer motion in a Stirling engine. Isothermal analysis was used to show the potential benefits of ideal motion in ideal Stirling engines. Nodal analysis is used to show that ideal piston and displacer waveforms are not optimal in real Stirling engines. Constrained optimization was used to identify piston and displacer waveforms that increase Stirling engine specific power.

Sensitive analytical method for simultaneous analysis of some vasoconstrictors with highly overlapped analytical signals

NASA Astrophysics Data System (ADS)

Nikolić, G. S.; Žerajić, S.; Cakić, M.

2011-10-01

Multivariate calibration method is a powerful mathematical tool that can be applied in analytical chemistry when the analytical signals are highly overlapped. The method with regression by partial least squares is proposed for the simultaneous spectrophotometric determination of adrenergic vasoconstrictors in decongestive solution containing two active components: phenyleprine hydrochloride and trimazoline hydrochloride. These sympathomimetic agents are that frequently associated in pharmaceutical formulations against the common cold. The proposed method, which is, simple and rapid, offers the advantages of sensitivity and wide range of determinations without the need for extraction of the vasoconstrictors. In order to minimize the optimal factors necessary to obtain the calibration matrix by multivariate calibration, different parameters were evaluated. The adequate selection of the spectral regions proved to be important on the number of factors. In order to simultaneously quantify both hydrochlorides among excipients, the spectral region between 250 and 290 nm was selected. A recovery for the vasoconstrictor was 98-101%. The developed method was applied to assay of two decongestive pharmaceutical preparations.

Electron Beam Melting and Refining of Metals: Computational Modeling and Optimization

PubMed Central

Vutova, Katia; Donchev, Veliko

2013-01-01

Computational modeling offers an opportunity for a better understanding and investigation of thermal transfer mechanisms. It can be used for the optimization of the electron beam melting process and for obtaining new materials with improved characteristics that have many applications in the power industry, medicine, instrument engineering, electronics, etc. A time-dependent 3D axis-symmetrical heat model for simulation of thermal transfer in metal ingots solidified in a water-cooled crucible at electron beam melting and refining (EBMR) is developed. The model predicts the change in the temperature field in the casting ingot during the interaction of the beam with the material. A modified Pismen-Rekford numerical scheme to discretize the analytical model is developed. These equation systems, describing the thermal processes and main characteristics of the developed numerical method, are presented. In order to optimize the technological regimes, different criteria for better refinement and obtaining dendrite crystal structures are proposed. Analytical problems of mathematical optimization are formulated, discretized and heuristically solved by cluster methods. Using important for the practice simulation results, suggestions can be made for EBMR technology optimization. The proposed tool is important and useful for studying, control, optimization of EBMR process parameters and improving of the quality of the newly produced materials. PMID:28788351

Aerothermodynamic shape optimization of hypersonic blunt bodies

NASA Astrophysics Data System (ADS)

Eyi, Sinan; Yumuşak, Mine

2015-07-01

The aim of this study is to develop a reliable and efficient design tool that can be used in hypersonic flows. The flow analysis is based on the axisymmetric Euler/Navier-Stokes and finite-rate chemical reaction equations. The equations are coupled simultaneously and solved implicitly using Newton's method. The Jacobian matrix is evaluated analytically. A gradient-based numerical optimization is used. The adjoint method is utilized for sensitivity calculations. The objective of the design is to generate a hypersonic blunt geometry that produces the minimum drag with low aerodynamic heating. Bezier curves are used for geometry parameterization. The performances of the design optimization method are demonstrated for different hypersonic flow conditions.

Analytical approximation and numerical simulations for periodic travelling water waves

NASA Astrophysics Data System (ADS)

Kalimeris, Konstantinos

2017-12-01

We present recent analytical and numerical results for two-dimensional periodic travelling water waves with constant vorticity. The analytical approach is based on novel asymptotic expansions. We obtain numerical results in two different ways: the first is based on the solution of a constrained optimization problem, and the second is realized as a numerical continuation algorithm. Both methods are applied on some examples of non-constant vorticity. This article is part of the theme issue 'Nonlinear water waves'.

Simplified analytical model and balanced design approach for light-weight wood-based structural panel in bending

Treesearch

Jinghao Li; John F. Hunt; Shaoqin Gong; Zhiyong Cai

2016-01-01

This paper presents a simplified analytical model and balanced design approach for modeling lightweight wood-based structural panels in bending. Because many design parameters are required to input for the model of finite element analysis (FEA) during the preliminary design process and optimization, the equivalent method was developed to analyze the mechanical...

Optimization of storage tank locations in an urban stormwater drainage system using a two-stage approach.

PubMed

Wang, Mingming; Sun, Yuanxiang; Sweetapple, Chris

2017-12-15

Storage is important for flood mitigation and non-point source pollution control. However, to seek a cost-effective design scheme for storage tanks is very complex. This paper presents a two-stage optimization framework to find an optimal scheme for storage tanks using storm water management model (SWMM). The objectives are to minimize flooding, total suspended solids (TSS) load and storage cost. The framework includes two modules: (i) the analytical module, which evaluates and ranks the flooding nodes with the analytic hierarchy process (AHP) using two indicators (flood depth and flood duration), and then obtains the preliminary scheme by calculating two efficiency indicators (flood reduction efficiency and TSS reduction efficiency); (ii) the iteration module, which obtains an optimal scheme using a generalized pattern search (GPS) method based on the preliminary scheme generated by the analytical module. The proposed approach was applied to a catchment in CZ city, China, to test its capability in choosing design alternatives. Different rainfall scenarios are considered to test its robustness. The results demonstrate that the optimal framework is feasible, and the optimization is fast based on the preliminary scheme. The optimized scheme is better than the preliminary scheme for reducing runoff and pollutant loads under a given storage cost. The multi-objective optimization framework presented in this paper may be useful in finding the best scheme of storage tanks or low impact development (LID) controls. Copyright © 2017 Elsevier Ltd. All rights reserved.

Extraction optimization and identification of anthocyanins from Nitraria tangutorun Bobr. seed meal and establishment of a green analytical method of anthocyanins.

PubMed

Sang, Jun; Sang, Jie; Ma, Qun; Hou, Xiao-Fang; Li, Cui-Qin

2017-03-01

This study aimed to extract and identify anthocyanins from Nitraria tangutorun Bobr. seed meal and establish a green analytical method of anthocyanins. Ultrasound-assisted extraction of anthocyanins from N. tangutorun seed meal was optimized using response surface methodology. Extraction at 70°C for 32.73 min using 51.15% ethanol rendered an extract with 65.04mg/100g of anthocyanins and 947.39mg/100g of polyphenols. An in vitro antioxidant assay showed that the extract exhibited a potent DPPH radical-scavenging capacity. Eight anthocyanins in N. tangutorun seed meal were identified by HPLC-MS, and the main anthocyanin was cyanidin-3-O-(trans-p-coumaroyl)-diglucoside (18.17mg/100g). A green HPLC-DAD method was developed to analyse anthocyanins. A mixtures of ethanol and a 5% (v/v) formic acid aqueous solution at a 20:80 (v/v) ratio was used as the optimized mobile phase. The method was accurate, stable and reliable and could be used to investigate anthocyanins from N. tangutorun seed meal. Copyright © 2016 Elsevier Ltd. All rights reserved.

Air-assisted liquid-liquid microextraction using floating organic droplet solidification for simultaneous extraction and spectrophotometric determination of some drugs in biological samples through chemometrics methods

NASA Astrophysics Data System (ADS)

Farahmand, Farnaz; Ghasemzadeh, Bahar; Naseri, Abdolhossein

2018-01-01

An air assisted liquid-liquid microextraction by applying the solidification of a floating organic droplet method (AALLME-SFOD) coupled with a multivariate calibration method, namely partial least squares (PLS), was introduced for the fast and easy determination of Atenolol (ATE), Propanolol (PRO) and Carvedilol (CAR) in biological samples via a spectrophotometric approach. The analytes would be extracted from neutral aqueous solution into 1-dodecanol as an organic solvent, using AALLME. In this approach a low-density solvent with a melting point close to room temperature was applied as the extraction solvent. The emulsion was immediately formed by repeatedly pulling in and pushing out the aqueous sample solution and extraction solvent mixture via a 10-mL glass syringe for ten times. After centrifugation, the extractant droplet could be simply collected from the aqueous samples by solidifying the emulsion at a lower than the melting point temperature. In the next step, analytes were back extracted simultaneously into the acidic aqueous solution. Derringer and Suich multi-response optimization were utilized for simultaneous optimizing the parameters of three analytes. This method incorporates the benefits of AALLME and dispersive liquid-liquid microextraction considering the solidification of floating organic droplets (DLLME-SFOD). Calibration graphs under optimized conditions were linear in the range of 0.30-6.00, 0.32-2.00 and 0.30-1.40 μg mL- 1 for ATE, CAR and PRO, respectively. Other analytical parameters were obtained as follows: enrichment factors (EFs) were found to be 11.24, 16.55 and 14.90, and limits of detection (LODs) were determined to be 0.09, 0.10 and 0.08 μg mL- 1 for ATE, CAR and PRO, respectively. The proposed method will require neither a highly toxic chlorinated solvent for extraction nor an organic dispersive solvent in the application process; hence, it is more environmentally friendly.

Air-assisted liquid-liquid microextraction using floating organic droplet solidification for simultaneous extraction and spectrophotometric determination of some drugs in biological samples through chemometrics methods.

PubMed

Farahmand, Farnaz; Ghasemzadeh, Bahar; Naseri, Abdolhossein

2018-01-05

An air assisted liquid-liquid microextraction by applying the solidification of a floating organic droplet method (AALLME-SFOD) coupled with a multivariate calibration method, namely partial least squares (PLS), was introduced for the fast and easy determination of Atenolol (ATE), Propanolol (PRO) and Carvedilol (CAR) in biological samples via a spectrophotometric approach. The analytes would be extracted from neutral aqueous solution into 1-dodecanol as an organic solvent, using AALLME. In this approach a low-density solvent with a melting point close to room temperature was applied as the extraction solvent. The emulsion was immediately formed by repeatedly pulling in and pushing out the aqueous sample solution and extraction solvent mixture via a 10-mL glass syringe for ten times. After centrifugation, the extractant droplet could be simply collected from the aqueous samples by solidifying the emulsion at a lower than the melting point temperature. In the next step, analytes were back extracted simultaneously into the acidic aqueous solution. Derringer and Suich multi-response optimization were utilized for simultaneous optimizing the parameters of three analytes. This method incorporates the benefits of AALLME and dispersive liquid-liquid microextraction considering the solidification of floating organic droplets (DLLME-SFOD). Calibration graphs under optimized conditions were linear in the range of 0.30-6.00, 0.32-2.00 and 0.30-1.40μg mL -1 for ATE, CAR and PRO, respectively. Other analytical parameters were obtained as follows: enrichment factors (EFs) were found to be 11.24, 16.55 and 14.90, and limits of detection (LODs) were determined to be 0.09, 0.10 and 0.08μg mL -1 for ATE, CAR and PRO, respectively. The proposed method will require neither a highly toxic chlorinated solvent for extraction nor an organic dispersive solvent in the application process; hence, it is more environmentally friendly. Copyright © 2017 Elsevier B.V. All rights reserved.

Fast determination of pyrethroid pesticides in tobacco by GC-MS-SIM coupled with modified QuEChERS sample preparation procedure.

PubMed

Gao, Yan; Sun, Ying; Jiang, Chunzhu; Yu, Xi; Wang, Yuanpeng; Zhang, Hanqi; Song, Daqian

2013-01-01

An analytical method was developed for the extraction and determination of pyrethroid pesticide residues in tobacco. The modified QuEChERS (Quick, Easy, Cheap, Effective, Rugged and Safe) method was applied for preparing samples. In this study, methyl cyanide (MeCN)-saturated salt aqueous was used as the two-phase extraction solvent for the first time, and a vortex shaker was used for the simultaneous shaking and concentration of the analytes. The effects of experimental parameters on extraction and clean-up efficiency were investigated and optimized. The analytes were determined by gas chromatography-mass spectrometry-selected ion monitoring (GC-MS-SIM). The obtained recoveries of the analytes at three different fortification levels were 76.85-114.1% and relative standard deviations (RSDs) were lower than 15.7%. The limits of quantification (LOQs) were from 1.28 to 26.6 μg kg(-1). This method was also applied to the analysis of actual commercial tobacco products and the analytical results were satisfactory.

A new method to optimize natural convection heat sinks

NASA Astrophysics Data System (ADS)

Lampio, K.; Karvinen, R.

2017-08-01

The performance of a heat sink cooled by natural convection is strongly affected by its geometry, because buoyancy creates flow. Our model utilizes analytical results of forced flow and convection, and only conduction in a solid, i.e., the base plate and fins, is solved numerically. Sufficient accuracy for calculating maximum temperatures in practical applications is proved by comparing the results of our model with some simple analytical and computational fluid dynamics (CFD) solutions. An essential advantage of our model is that it cuts down on calculation CPU time by many orders of magnitude compared with CFD. The shorter calculation time makes our model well suited for multi-objective optimization, which is the best choice for improving heat sink geometry, because many geometrical parameters with opposite effects influence the thermal behavior. In multi-objective optimization, optimal locations of components and optimal dimensions of the fin array can be found by simultaneously minimizing the heat sink maximum temperature, size, and mass. This paper presents the principles of the particle swarm optimization (PSO) algorithm and applies it as a basis for optimizing existing heat sinks.

Design optimization of transmitting antennas for weakly coupled magnetic induction communication systems

PubMed Central

2017-01-01

This work focuses on the design of transmitting coils in weakly coupled magnetic induction communication systems. We propose several optimization methods that reduce the active, reactive and apparent power consumption of the coil. These problems are formulated as minimization problems, in which the power consumed by the transmitting coil is minimized, under the constraint of providing a required magnetic field at the receiver location. We develop efficient numeric and analytic methods to solve the resulting problems, which are of high dimension, and in certain cases non-convex. For the objective of minimal reactive power an analytic solution for the optimal current distribution in flat disc transmitting coils is provided. This problem is extended to general three-dimensional coils, for which we develop an expression for the optimal current distribution. Considering the objective of minimal apparent power, a method is developed to reduce the computational complexity of the problem by transforming it to an equivalent problem of lower dimension, allowing a quick and accurate numeric solution. These results are verified experimentally by testing a number of coil geometries. The results obtained allow reduced power consumption and increased performances in magnetic induction communication systems. Specifically, for wideband systems, an optimal design of the transmitter coil reduces the peak instantaneous power provided by the transmitter circuitry, and thus reduces its size, complexity and cost. PMID:28192463

Analytic hierarchy process-based approach for selecting a Pareto-optimal solution of a multi-objective, multi-site supply-chain planning problem

NASA Astrophysics Data System (ADS)

Ayadi, Omar; Felfel, Houssem; Masmoudi, Faouzi

2017-07-01

The current manufacturing environment has changed from traditional single-plant to multi-site supply chain where multiple plants are serving customer demands. In this article, a tactical multi-objective, multi-period, multi-product, multi-site supply-chain planning problem is proposed. A corresponding optimization model aiming to simultaneously minimize the total cost, maximize product quality and maximize the customer satisfaction demand level is developed. The proposed solution approach yields to a front of Pareto-optimal solutions that represents the trade-offs among the different objectives. Subsequently, the analytic hierarchy process method is applied to select the best Pareto-optimal solution according to the preferences of the decision maker. The robustness of the solutions and the proposed approach are discussed based on a sensitivity analysis and an application to a real case from the textile and apparel industry.

A Nonlinear Programming Perspective on Sensitivity Calculations for Systems Governed by State Equations

NASA Technical Reports Server (NTRS)

Lewis, Robert Michael

1997-01-01

This paper discusses the calculation of sensitivities. or derivatives, for optimization problems involving systems governed by differential equations and other state relations. The subject is examined from the point of view of nonlinear programming, beginning with the analytical structure of the first and second derivatives associated with such problems and the relation of these derivatives to implicit differentiation and equality constrained optimization. We also outline an error analysis of the analytical formulae and compare the results with similar results for finite-difference estimates of derivatives. We then attend to an investigation of the nature of the adjoint method and the adjoint equations and their relation to directions of steepest descent. We illustrate the points discussed with an optimization problem in which the variables are the coefficients in a differential operator.

Quantitative structure-retention relationships applied to development of liquid chromatography gradient-elution method for the separation of sartans.

PubMed

Golubović, Jelena; Protić, Ana; Otašević, Biljana; Zečević, Mira

2016-04-01

QSRR are mathematically derived relationships between the chromatographic parameters determined for a representative series of analytes in given separation systems and the molecular descriptors accounting for the structural differences among the investigated analytes. Artificial neural network is a technique of data analysis, which sets out to emulate the human brain's way of working. The aim of the present work was to optimize separation of six angiotensin receptor antagonists, so-called sartans: losartan, valsartan, irbesartan, telmisartan, candesartan cilexetil and eprosartan in a gradient-elution HPLC method. For this purpose, ANN as a mathematical tool was used for establishing a QSRR model based on molecular descriptors of sartans and varied instrumental conditions. The optimized model can be further used for prediction of an external congener of sartans and analysis of the influence of the analyte structure, represented through molecular descriptors, on retention behaviour. Molecular descriptors included in modelling were electrostatic, geometrical and quantum-chemical descriptors: connolly solvent excluded volume non-1,4 van der Waals energy, octanol/water distribution coefficient, polarizability, number of proton-donor sites and number of proton-acceptor sites. Varied instrumental conditions were gradient time, buffer pH and buffer molarity. High prediction ability of the optimized network enabled complete separation of the analytes within the run time of 15.5 min under following conditions: gradient time of 12.5 min, buffer pH of 3.95 and buffer molarity of 25 mM. Applied methodology showed the potential to predict retention behaviour of an external analyte with the properties within the training space. Connolly solvent excluded volume, polarizability and number of proton-acceptor sites appeared to be most influential paramateres on retention behaviour of the sartans. Copyright © 2015 Elsevier B.V. All rights reserved.

Relative frequencies of constrained events in stochastic processes: An analytical approach.

PubMed

Rusconi, S; Akhmatskaya, E; Sokolovski, D; Ballard, N; de la Cal, J C

2015-10-01

The stochastic simulation algorithm (SSA) and the corresponding Monte Carlo (MC) method are among the most common approaches for studying stochastic processes. They relies on knowledge of interevent probability density functions (PDFs) and on information about dependencies between all possible events. Analytical representations of a PDF are difficult to specify in advance, in many real life applications. Knowing the shapes of PDFs, and using experimental data, different optimization schemes can be applied in order to evaluate probability density functions and, therefore, the properties of the studied system. Such methods, however, are computationally demanding, and often not feasible. We show that, in the case where experimentally accessed properties are directly related to the frequencies of events involved, it may be possible to replace the heavy Monte Carlo core of optimization schemes with an analytical solution. Such a replacement not only provides a more accurate estimation of the properties of the process, but also reduces the simulation time by a factor of order of the sample size (at least ≈10(4)). The proposed analytical approach is valid for any choice of PDF. The accuracy, computational efficiency, and advantages of the method over MC procedures are demonstrated in the exactly solvable case and in the evaluation of branching fractions in controlled radical polymerization (CRP) of acrylic monomers. This polymerization can be modeled by a constrained stochastic process. Constrained systems are quite common, and this makes the method useful for various applications.

Variational Trajectory Optimization Tool Set: Technical description and user's manual

NASA Technical Reports Server (NTRS)

Bless, Robert R.; Queen, Eric M.; Cavanaugh, Michael D.; Wetzel, Todd A.; Moerder, Daniel D.

1993-01-01

The algorithms that comprise the Variational Trajectory Optimization Tool Set (VTOTS) package are briefly described. The VTOTS is a software package for solving nonlinear constrained optimal control problems from a wide range of engineering and scientific disciplines. The VTOTS package was specifically designed to minimize the amount of user programming; in fact, for problems that may be expressed in terms of analytical functions, the user needs only to define the problem in terms of symbolic variables. This version of the VTOTS does not support tabular data; thus, problems must be expressed in terms of analytical functions. The VTOTS package consists of two methods for solving nonlinear optimal control problems: a time-domain finite-element algorithm and a multiple shooting algorithm. These two algorithms, under the VTOTS package, may be run independently or jointly. The finite-element algorithm generates approximate solutions, whereas the shooting algorithm provides a more accurate solution to the optimization problem. A user's manual, some examples with results, and a brief description of the individual subroutines are included.

Development of a dynamic headspace gas chromatography-mass spectrometry method for on-site analysis of sulfur mustard degradation products in sediments.

PubMed

Magnusson, R; Nordlander, T; Östin, A

2016-01-15

Sampling teams performing work at sea in areas where chemical munitions may have been dumped require rapid and reliable analytical methods for verifying sulfur mustard leakage from suspected objects. Here we present such an on-site analysis method based on dynamic headspace GC-MS for analysis of five cyclic sulfur mustard degradation products that have previously been detected in sediments from chemical weapon dumping sites: 1,4-oxathiane, 1,3-dithiolane, 1,4-dithiane, 1,4,5-oxadithiephane, and 1,2,5-trithiephane. An experimental design involving authentic Baltic Sea sediments spiked with the target analytes was used to develop an optimized protocol for sample preparation, headspace extraction and analysis that afforded recoveries of up to 60-90%. The optimized method needs no organic solvents, uses only two grams of sediment on a dry weight basis and involves a unique sample presentation whereby sediment is spread uniformly as a thin layer inside the walls of a glass headspace vial. The method showed good linearity for analyte concentrations of 5-200 ng/g dw, good repeatability, and acceptable carry-over. The method's limits of detection for spiked sediment samples ranged from 2.5 to 11 μg/kg dw, with matrix interference being the main limiting factor. The instrumental detection limits were one to two orders of magnitude lower. Full-scan GC-MS analysis enabled the use of automated mass spectral deconvolution for rapid identification of target analytes. Using this approach, analytes could be identified in spiked sediment samples at concentrations down to 13-65 μg/kg dw. On-site validation experiments conducted aboard the research vessel R/V Oceania demonstrated the method's practical applicability, enabling the successful identification of four cyclic sulfur mustard degradation products at concentrations of 15-308μg/kg in sediments immediately after being collected near a wreck at the Bornholm Deep dumpsite in the Baltic Sea. Copyright © 2015 Elsevier B.V. All rights reserved.

An Analytic Approach for Optimal Geometrical Design of GaAs Nanowires for Maximal Light Harvesting in Photovoltaic Cells

PubMed Central

Wu, Dan; Tang, Xiaohong; Wang, Kai; Li, Xianqiang

2017-01-01

Semiconductor nanowires(NWs) with subwavelength scale diameters have demonstrated superior light trapping features, which unravel a new pathway for low cost and high efficiency future generation solar cells. Unlike other published work, a fully analytic design is for the first time proposed for optimal geometrical parameters of vertically-aligned GaAs NW arrays for maximal energy harvesting. Using photocurrent density as the light absorbing evaluation standard, 2 μm length NW arrays whose multiple diameters and periodicity are quantitatively identified achieving the maximal value of 29.88 mA/cm2 under solar illumination. It also turns out that our method has wide suitability for single, double and four different diameters of NW arrays for highest photon energy harvesting. To validate this analytical method, intensive numerical three-dimensional finite-difference time-domain simulations of the NWs’ light harvesting are also carried out. Compared with the simulation results, the predicted maximal photocurrent densities lie within 1.5% tolerance for all cases. Along with the high accuracy, through directly disclosing the exact geometrical dimensions of NW arrays, this method provides an effective and efficient route for high performance photovoltaic design. PMID:28425488

Analytical method for nitroaromatic explosives in radiologically contaminated soil for ISO/IEC 17025 accreditation

DOE PAGES

Boggess, Andrew; Crump, Stephen; Gregory, Clint; ...

2017-12-06

Here, unique hazards are presented in the analysis of radiologically contaminated samples. Strenuous safety and security precautions must be in place to protect the analyst, laboratory, and instrumentation used to perform analyses. A validated method has been optimized for the analysis of select nitroaromatic explosives and degradative products using gas chromatography/mass spectrometry via sonication extraction of radiologically contaminated soils, for samples requiring ISO/IEC 17025 laboratory conformance. Target analytes included 2-nitrotoluene, 4-nitrotoluene, 2,6-dinitrotoluene, and 2,4,6-trinitrotoluene, as well as the degradative product 4-amino-2,6-dinitrotoluene. Analytes were extracted from soil in methylene chloride by sonication. Administrative and engineering controls, as well as instrument automationmore » and quality control measures, were utilized to minimize potential human exposure to radiation at all times and at all stages of analysis, from receiving through disposition. Though thermal instability increased uncertainties of these selected compounds, a mean lower quantitative limit of 2.37 µg/mL and mean accuracy of 2.3% relative error and 3.1% relative standard deviation were achieved. Quadratic regression was found to be optimal for calibration of all analytes, with compounds of lower hydrophobicity displaying greater parabolic curve. Blind proficiency testing (PT) of spiked soil samples demonstrated a mean relative error of 9.8%. Matrix spiked analyses of PT samples demonstrated that 99% recovery of target analytes was achieved. To the knowledge of the authors, this represents the first safe, accurate, and reproducible quantitative method for nitroaromatic explosives in soil for specific use on radiologically contaminated samples within the constraints of a nuclear analytical lab.« less

Analytical method for nitroaromatic explosives in radiologically contaminated soil for ISO/IEC 17025 accreditation

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

Boggess, Andrew; Crump, Stephen; Gregory, Clint

Here, unique hazards are presented in the analysis of radiologically contaminated samples. Strenuous safety and security precautions must be in place to protect the analyst, laboratory, and instrumentation used to perform analyses. A validated method has been optimized for the analysis of select nitroaromatic explosives and degradative products using gas chromatography/mass spectrometry via sonication extraction of radiologically contaminated soils, for samples requiring ISO/IEC 17025 laboratory conformance. Target analytes included 2-nitrotoluene, 4-nitrotoluene, 2,6-dinitrotoluene, and 2,4,6-trinitrotoluene, as well as the degradative product 4-amino-2,6-dinitrotoluene. Analytes were extracted from soil in methylene chloride by sonication. Administrative and engineering controls, as well as instrument automationmore » and quality control measures, were utilized to minimize potential human exposure to radiation at all times and at all stages of analysis, from receiving through disposition. Though thermal instability increased uncertainties of these selected compounds, a mean lower quantitative limit of 2.37 µg/mL and mean accuracy of 2.3% relative error and 3.1% relative standard deviation were achieved. Quadratic regression was found to be optimal for calibration of all analytes, with compounds of lower hydrophobicity displaying greater parabolic curve. Blind proficiency testing (PT) of spiked soil samples demonstrated a mean relative error of 9.8%. Matrix spiked analyses of PT samples demonstrated that 99% recovery of target analytes was achieved. To the knowledge of the authors, this represents the first safe, accurate, and reproducible quantitative method for nitroaromatic explosives in soil for specific use on radiologically contaminated samples within the constraints of a nuclear analytical lab.« less

Design and fabrication of planar structures with graded electromagnetic properties

NASA Astrophysics Data System (ADS)

Good, Brandon Lowell

Successfully integrating electromagnetic properties in planar structures offers numerous benefits to the microwave and optical communities. This work aims at formulating new analytic and optimized design methods, creating new fabrication techniques for achieving those methods, and matching appropriate implementation of methods to fabrication techniques. The analytic method consists of modifying an approach that realizes perfect antireflective properties from graded profiles. This method is shown for all-dielectric and magneto-dielectric grading profiles. The optimized design methods are applied to transformer (discrete) or taper (continuous) designs. From these methods, a subtractive and an additive manufacturing technique were established and are described. The additive method, dry powder dot deposition, enables three dimensional varying electromagnetic properties in a structural composite. Combining the methods and fabrication is shown in two applied methodologies. The first uses dry powder dot deposition to design one dimensionally graded electromagnetic profiles in a planar fiberglass composite. The second method simultaneously applies antireflective properties and adjusts directivity through a slab through the use of subwavelength structures to achieve a flat antireflective lens. The end result of this work is a complete set of methods, formulations, and fabrication techniques to achieve integrated electromagnetic properties in planar structures.

[Basic research on digital logistic management of hospital].

PubMed

Cao, Hui

2010-05-01

This paper analyzes and explores the possibilities of digital information-based management realized by equipment department, general services department, supply room and other material flow departments in different hospitals in order to optimize the procedures of information-based asset management. There are various analytical methods of medical supplies business models, providing analytical data for correct decisions made by departments and leaders of hospital and the governing authorities.

[Enzymatic analysis of the quality of foodstuffs].

PubMed

Kolesnov, A Iu

1997-01-01

Enzymatic analysis is an independent and separate branch of enzymology and analytical chemistry. It has become one of the most important methodologies used in food analysis. Enzymatic analysis allows the quick, reliable determination of many food ingredients. Often these contents cannot be determined by conventional methods, or if methods are available, they are determined only with limited accuracy. Today, methods of enzymatic analysis are being increasingly used in the investigation of foodstuffs. Enzymatic measurement techniques are used in industry, scientific and food inspection laboratories for quality analysis. This article describes the requirements of an optimal analytical method: specificity, sample preparation, assay performance, precision, sensitivity, time requirement, analysis cost, safety of reagents.

Aerodynamic design optimization using sensitivity analysis and computational fluid dynamics

NASA Technical Reports Server (NTRS)

Baysal, Oktay; Eleshaky, Mohamed E.

1991-01-01

A new and efficient method is presented for aerodynamic design optimization, which is based on a computational fluid dynamics (CFD)-sensitivity analysis algorithm. The method is applied to design a scramjet-afterbody configuration for an optimized axial thrust. The Euler equations are solved for the inviscid analysis of the flow, which in turn provides the objective function and the constraints. The CFD analysis is then coupled with the optimization procedure that uses a constrained minimization method. The sensitivity coefficients, i.e. gradients of the objective function and the constraints, needed for the optimization are obtained using a quasi-analytical method rather than the traditional brute force method of finite difference approximations. During the one-dimensional search of the optimization procedure, an approximate flow analysis (predicted flow) based on a first-order Taylor series expansion is used to reduce the computational cost. Finally, the sensitivity of the optimum objective function to various design parameters, which are kept constant during the optimization, is computed to predict new optimum solutions. The flow analysis of the demonstrative example are compared with the experimental data. It is shown that the method is more efficient than the traditional methods.

Analysis of 40 conventional and emerging disinfection by-products in fresh-cut produce wash water by modified EPA methods.

PubMed

Lee, Wan-Ning; Huang, Ching-Hua; Zhu, Guangxuan

2018-08-01

Chlorine sanitizers used in washing fresh and fresh-cut produce can lead to generation of disinfection by-products (DBPs) that are harmful to human health. Monitoring of DBPs is necessary to protect food safety but comprehensive analytical methods have been lacking. This study has optimized three U.S. Environmental Protection Agency methods for drinking water DBPs to improve their performance for produce wash water. The method development encompasses 40 conventional and emerging DBPs. Good recoveries (60-130%) were achieved for most DBPs in deionized water and in lettuce, strawberry and cabbage wash water. The method detection limits are in the range of 0.06-0.58 μg/L for most DBPs and 10-24 ng/L for nitrosamines in produce wash water. Preliminary results revealed the formation of many DBPs when produce is washed with chlorine. The optimized analytical methods by this study effectively reduce matrix interference and can serve as useful tools for future research on food DBPs. Copyright © 2018 Elsevier Ltd. All rights reserved.

Decision support for environmental management of industrial non-hazardous secondary materials: New analytical methods combined with simulation and optimization modeling.

PubMed

Little, Keith W; Koralegedara, Nadeesha H; Northeim, Coleen M; Al-Abed, Souhail R

2017-07-01

Non-hazardous solid materials from industrial processes, once regarded as waste and disposed in landfills, offer numerous environmental and economic advantages when put to beneficial uses (BUs). Proper management of these industrial non-hazardous secondary materials (INSM) requires estimates of their probable environmental impacts among disposal as well as BU options. The U.S. Environmental Protection Agency (EPA) has recently approved new analytical methods (EPA Methods 1313-1316) to assess leachability of constituents of potential concern in these materials. These new methods are more realistic for many disposal and BU options than historical methods, such as the toxicity characteristic leaching protocol. Experimental data from these new methods are used to parameterize a chemical fate and transport (F&T) model to simulate long-term environmental releases from flue gas desulfurization gypsum (FGDG) when disposed of in an industrial landfill or beneficially used as an agricultural soil amendment. The F&T model is also coupled with optimization algorithms, the Beneficial Use Decision Support System (BUDSS), under development by EPA to enhance INSM management. Published by Elsevier Ltd.

Simultaneous determination of PPCPs, EDCs, and artificial sweeteners in environmental water samples using a single-step SPE coupled with HPLC-MS/MS and isotope dilution.

PubMed

Tran, Ngoc Han; Hu, Jiangyong; Ong, Say Leong

2013-09-15

A high-throughput method for the simultaneous determination of 24 pharmaceuticals and personal care products (PPCPs), endocrine disrupting chemicals (EDCs) and artificial sweeteners (ASs) was developed. The method was based on a single-step solid phase extraction (SPE) coupled with high performance liquid chromatography-tandem mass spectrometry (HPLC-MS/MS) and isotope dilution. In this study, a single-step SPE procedure was optimized for simultaneous extraction of all target analytes. Good recoveries (≥ 70%) were observed for all target analytes when extraction was performed using Chromabond(®) HR-X (500 mg, 6 mL) cartridges under acidic condition (pH 2). HPLC-MS/MS parameters were optimized for the simultaneous analysis of 24 PPCPs, EDCs and ASs in a single injection. Quantification was performed by using 13 isotopically labeled internal standards (ILIS), which allows correcting efficiently the loss of the analytes during SPE procedure, matrix effects during HPLC-MS/MS and fluctuation in MS/MS signal intensity due to instrument. Method quantification limit (MQL) for most of the target analytes was below 10 ng/L in all water samples. The method was successfully applied for the simultaneous determination of PPCPs, EDCs and ASs in raw wastewater, surface water and groundwater samples collected in a local catchment area in Singapore. In conclusion, the developed method provided a valuable tool for investigating the occurrence, behavior, transport, and the fate of PPCPs, EDCs and ASs in the aquatic environment. Copyright © 2013 Elsevier B.V. All rights reserved.

Systematic Development and Validation of a Thin-Layer Densitometric Bioanalytical Method for Estimation of Mangiferin Employing Analytical Quality by Design (AQbD) Approach

PubMed Central

Khurana, Rajneet Kaur; Rao, Satish; Beg, Sarwar; Katare, O.P.; Singh, Bhupinder

2016-01-01

The present work aims at the systematic development of a simple, rapid and highly sensitive densitometry-based thin-layer chromatographic method for the quantification of mangiferin in bioanalytical samples. Initially, the quality target method profile was defined and critical analytical attributes (CAAs) earmarked, namely, retardation factor (Rf), peak height, capacity factor, theoretical plates and separation number. Face-centered cubic design was selected for optimization of volume loaded and plate dimensions as the critical method parameters selected from screening studies employing D-optimal and Plackett–Burman design studies, followed by evaluating their effect on the CAAs. The mobile phase containing a mixture of ethyl acetate : acetic acid : formic acid : water in a 7 : 1 : 1 : 1 (v/v/v/v) ratio was finally selected as the optimized solvent for apt chromatographic separation of mangiferin at 262 nm with Rf 0.68 ± 0.02 and all other parameters within the acceptance limits. Method validation studies revealed high linearity in the concentration range of 50–800 ng/band for mangiferin. The developed method showed high accuracy, precision, ruggedness, robustness, specificity, sensitivity, selectivity and recovery. In a nutshell, the bioanalytical method for analysis of mangiferin in plasma revealed the presence of well-resolved peaks and high recovery of mangiferin. PMID:26912808

An analytical fuzzy-based approach to ?-gain optimal control of input-affine nonlinear systems using Newton-type algorithm

NASA Astrophysics Data System (ADS)

Milic, Vladimir; Kasac, Josip; Novakovic, Branko

2015-10-01

This paper is concerned with ?-gain optimisation of input-affine nonlinear systems controlled by analytic fuzzy logic system. Unlike the conventional fuzzy-based strategies, the non-conventional analytic fuzzy control method does not require an explicit fuzzy rule base. As the first contribution of this paper, we prove, by using the Stone-Weierstrass theorem, that the proposed fuzzy system without rule base is universal approximator. The second contribution of this paper is an algorithm for solving a finite-horizon minimax problem for ?-gain optimisation. The proposed algorithm consists of recursive chain rule for first- and second-order derivatives, Newton's method, multi-step Adams method and automatic differentiation. Finally, the results of this paper are evaluated on a second-order nonlinear system.

Designing stellarator coils by a modified Newton method using FOCUS

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

Zhu, Caoxiang; Hudson, Stuart R.; Song, Yuntao

To find the optimal coils for stellarators, nonlinear optimization algorithms are applied in existing coil design codes. However, none of these codes have used the information from the second-order derivatives. In this paper, we present a modified Newton method in the recently developed code FOCUS. The Hessian matrix is calculated with analytically derived equations. Its inverse is approximated by a modified Cholesky factorization and applied in the iterative scheme of a classical Newton method. Using this method, FOCUS is able to recover the W7-X modular coils starting from a simple initial guess. Results demonstrate significant advantages.

Designing stellarator coils by a modified Newton method using FOCUS

NASA Astrophysics Data System (ADS)

Zhu, Caoxiang; Hudson, Stuart R.; Song, Yuntao; Wan, Yuanxi

2018-06-01

To find the optimal coils for stellarators, nonlinear optimization algorithms are applied in existing coil design codes. However, none of these codes have used the information from the second-order derivatives. In this paper, we present a modified Newton method in the recently developed code FOCUS. The Hessian matrix is calculated with analytically derived equations. Its inverse is approximated by a modified Cholesky factorization and applied in the iterative scheme of a classical Newton method. Using this method, FOCUS is able to recover the W7-X modular coils starting from a simple initial guess. Results demonstrate significant advantages.

Designing stellarator coils by a modified Newton method using FOCUS

DOE PAGES

Zhu, Caoxiang; Hudson, Stuart R.; Song, Yuntao; ...

2018-03-22

To find the optimal coils for stellarators, nonlinear optimization algorithms are applied in existing coil design codes. However, none of these codes have used the information from the second-order derivatives. In this paper, we present a modified Newton method in the recently developed code FOCUS. The Hessian matrix is calculated with analytically derived equations. Its inverse is approximated by a modified Cholesky factorization and applied in the iterative scheme of a classical Newton method. Using this method, FOCUS is able to recover the W7-X modular coils starting from a simple initial guess. Results demonstrate significant advantages.

Optimal guidance law development for an advanced launch system

NASA Technical Reports Server (NTRS)

Calise, Anthony J.; Hodges, Dewey H.; Leung, Martin S.; Bless, Robert R.

1991-01-01

The proposed investigation on a Matched Asymptotic Expansion (MAE) method was carried out. It was concluded that the method of MAE is not applicable to launch vehicle ascent trajectory optimization due to a lack of a suitable stretched variable. More work was done on the earlier regular perturbation approach using a piecewise analytic zeroth order solution to generate a more accurate approximation. In the meantime, a singular perturbation approach using manifold theory is also under current investigation. Work on a general computational environment based on the use of MACSYMA and the weak Hamiltonian finite element method continued during this period. This methodology is capable of the solution of a large class of optimal control problems.

Optimal optical filters of fluorescence excitation and emission for poultry fecal detection

USDA-ARS?s Scientific Manuscript database

Purpose: An analytic method to design excitation and emission filters of a multispectral fluorescence imaging system is proposed and was demonstrated in an application to poultry fecal inspection. Methods: A mathematical model of a multispectral imaging system is proposed and its system parameters, ...

Optical characterization of nonimaging dish concentrator for the application of dense-array concentrator photovoltaic system.

PubMed

Tan, Ming-Hui; Chong, Kok-Keong; Wong, Chee-Woon

2014-01-20

Optimization of the design of a nonimaging dish concentrator (NIDC) for a dense-array concentrator photovoltaic system is presented. A new algorithm has been developed to determine configuration of facet mirrors in a NIDC. Analytical formulas were derived to analyze the optical performance of a NIDC and then compared with a simulated result obtained from a numerical method. Comprehensive analysis of optical performance via analytical method has been carried out based on facet dimension and focal distance of the concentrator with a total reflective area of 120 m2. The result shows that a facet dimension of 49.8 cm, focal distance of 8 m, and solar concentration ratio of 411.8 suns is the most optimized design for the lowest cost-per-output power, which is US$1.93 per watt.

Simplex optimization of headspace factors for headspace gas chromatography determination of residual solvents in pharmaceutical products.

PubMed

Grodowska, Katarzyna; Parczewski, Andrzej

2013-01-01

The purpose of the present work was to find optimum conditions of headspace gas chromatography (HS-GC) determination of residual solvents which usually appear in pharmaceutical products. Two groups of solvents were taken into account in the present examination. Group I consisted of isopropanol, n-propanol, isobutanol, n-butanol and 1,4-dioxane and group II included cyclohexane, n-hexane and n-heptane. The members of the groups were selected in previous investigations in which experimental design and chemometric methods were applied. Four factors were taken into consideration in optimization which describe HS conditions: sample volume, equilibration time, equilibrium temperature and NaCl concentration in a sample. The relative GC peak area served as an optimization criterion which was considered separately for each analyte. Sequential variable size simplex optimization strategy was used and the progress of optimization was traced and visualized in various ways simultaneously. The optimum HS conditions appeared different for the groups of solvents tested, which proves that influence of experimental conditions (factors) depends on analyte properties. The optimization resulted in significant signal increase (from seven to fifteen times).

Application of analytical quality by design principles for the determination of alkyl p-toluenesulfonates impurities in Aprepitant by HPLC. Validation using total-error concept.

PubMed

Zacharis, Constantinos K; Vastardi, Elli

2018-02-20

In the research presented we report the development of a simple and robust liquid chromatographic method for the quantification of two genotoxic alkyl sulphonate impurities (namely methyl p-toluenesulfonate and isopropyl p-toluenesulfonate) in Aprepitant API substances using the Analytical Quality by Design (AQbD) approach. Following the steps of AQbD protocol, the selected critical method attributes (CMAs) were the separation criterions between the critical peak pairs, the analysis time and the peak efficiencies of the analytes. The critical method parameters (CMPs) included the flow rate, the gradient slope and the acetonitrile content at the first step of the gradient elution program. Multivariate experimental designs namely Plackett-Burman and Box-Behnken designs were conducted sequentially for factor screening and optimization of the method parameters. The optimal separation conditions were estimated using the desirability function. The method was fully validated in the range of 10-200% of the target concentration limit of the analytes using the "total error" approach. Accuracy profiles - a graphical decision making tool - were constructed using the results of the validation procedures. The β-expectation tolerance intervals did not exceed the acceptance criteria of±10%, meaning that 95% of future results will be included in the defined bias limits. The relative bias ranged between - 1.3-3.8% for both analytes, while the RSD values for repeatability and intermediate precision were less than 1.9% in all cases. The achieved limit of detection (LOD) and the limit of quantification (LOQ) were adequate for the specific purpose and found to be 0.02% (corresponding to 48μgg -1 in sample) for both methyl and isopropyl p-toluenesulfonate. As proof-of-concept, the validated method was successfully applied in the analysis of several Aprepitant batches indicating that this methodology could be used for routine quality control analyses. Copyright © 2017 Elsevier B.V. All rights reserved.

Novel and sensitive reversed-phase high-pressure liquid chromatography method with electrochemical detection for the simultaneous and fast determination of eight biogenic amines and metabolites in human brain tissue.

PubMed

Van Dam, Debby; Vermeiren, Yannick; Aerts, Tony; De Deyn, Peter Paul

2014-08-01

A fast and simple RP-HPLC method with electrochemical detection (ECD) and ion pair chromatography was developed, optimized and validated in order to simultaneously determine eight different biogenic amines and metabolites in post-mortem human brain tissue in a single-run analytical approach. The compounds of interest are the indolamine serotonin (5-hydroxytryptamine, 5-HT), the catecholamines dopamine (DA) and (nor)epinephrine ((N)E), as well as their respective metabolites, i.e. 3,4-dihydroxyphenylacetic acid (DOPAC) and homovanillic acid (HVA), 5-hydroxy-3-indoleacetic acid (5-HIAA) and 3-methoxy-4-hydroxyphenylglycol (MHPG). A two-level fractional factorial experimental design was applied to study the effect of five experimental factors (i.e. the ion-pair counter concentration, the level of organic modifier, the pH of the mobile phase, the temperature of the column, and the voltage setting of the detector) on the chromatographic behaviour. The cross effect between the five quantitative factors and the capacity and separation factors of the analytes were then analysed using a Standard Least Squares model. The optimized method was fully validated according to the requirements of SFSTP (Société Française des Sciences et Techniques Pharmaceutiques). Our human brain tissue sample preparation procedure is straightforward and relatively short, which allows samples to be loaded onto the HPLC system within approximately 4h. Additionally, a high sample throughput was achieved after optimization due to a total runtime of maximally 40min per sample. The conditions and settings of the HPLC system were found to be accurate with high intra and inter-assay repeatability, recovery and accuracy rates. The robust analytical method results in very low detection limits and good separation for all of the eight biogenic amines and metabolites in this complex mixture of biological analytes. Copyright © 2014 Elsevier B.V. All rights reserved.

Thermal-Structural Optimization of Integrated Cryogenic Propellant Tank Concepts for a Reusable Launch Vehicle

NASA Technical Reports Server (NTRS)

Johnson, Theodore F.; Waters, W. Allen; Singer, Thomas N.; Haftka, Raphael T.

2004-01-01

A next generation reusable launch vehicle (RLV) will require thermally efficient and light-weight cryogenic propellant tank structures. Since these tanks will be weight-critical, analytical tools must be developed to aid in sizing the thickness of insulation layers and structural geometry for optimal performance. Finite element method (FEM) models of the tank and insulation layers were created to analyze the thermal performance of the cryogenic insulation layer and thermal protection system (TPS) of the tanks. The thermal conditions of ground-hold and re-entry/soak-through for a typical RLV mission were used in the thermal sizing study. A general-purpose nonlinear FEM analysis code, capable of using temperature and pressure dependent material properties, was used as the thermal analysis code. Mechanical loads from ground handling and proof-pressure testing were used to size the structural geometry of an aluminum cryogenic tank wall. Nonlinear deterministic optimization and reliability optimization techniques were the analytical tools used to size the geometry of the isogrid stiffeners and thickness of the skin. The results from the sizing study indicate that a commercial FEM code can be used for thermal analyses to size the insulation thicknesses where the temperature and pressure were varied. The results from the structural sizing study show that using combined deterministic and reliability optimization techniques can obtain alternate and lighter designs than the designs obtained from deterministic optimization methods alone.

Sensitive determination of estrogens in environmental waters treated with polymeric ionic liquid-based stir cake sorptive extraction and liquid chromatographic analysis.

PubMed

Chen, Lei; Mei, Meng; Huang, Xiaojia; Yuan, Dongxing

2016-05-15

A simple, sensitive and environmentally friendly method using polymeric ionic liquid-based stir cake sorptive extraction followed by high performance liquid chromatography with diode array detection (HPLC/DAD) has been developed for efficient quantification of six selected estrogens in environmental waters. To extract trace estrogens effectively, a poly (1-ally-3-vinylimidazolium chloride-co-ethylene dimethacrylate) monolithic cake was prepared and used as the sorbent of stir cake sorptive extraction (SCSE). The effects of preparation conditions of sorbent and extraction parameters of SCSE for estrogens were investigated and optimized. Under optimal conditions, the developed method showed satisfactory analytical performance for targeted analytes. Low limits of detection (S/N=3) and quantification limits (S/N=10) were achieved within the range of 0.024-0.057 µg/L and 0.08-0.19 µg/L, respectively. Good linearity of method was obtained for analytes with the correlation coefficients (R(2)) above 0.99. At the same time, satisfactory method repeatability and reproducibility was achieved in terms of intra- and inter-day precisions, respectively. Finally, the established SCSE-HPLC/DAD method was successfully applied for the determination of estrogens in different environmental water samples. Recoveries obtained for the determination of estrogens in spiked samples ranged from 71.2% to 108%, with RSDs below 10% in all cases. Copyright © 2016 Elsevier B.V. All rights reserved.

Rapid and sensitive analysis of polychlorinated biphenyls and acrylamide in food samples using ionic liquid-based in situ dispersive liquid-liquid microextraction coupled to headspace gas chromatography.

PubMed

Zhang, Cheng; Cagliero, Cecilia; Pierson, Stephen A; Anderson, Jared L

2017-01-20

A simple and rapid ionic liquid (IL)-based in situ dispersive liquid-liquid microextraction (DLLME) method was developed and coupled to headspace gas chromatography (HS-GC) employing electron capture (ECD) and mass spectrometry (MS) detection for the analysis of polychlorinated biphenyls (PCBs) and acrylamide at trace levels from milk and coffee samples. The chemical structures of the halide-based ILs were tailored by introducing various functional groups to the cations to evaluate the effect of different structural features on the extraction efficiency of the target analytes. Extraction parameters including the molar ratio of IL to metathesis reagent and IL mass were optimized. The effects of HS oven temperature and the HS sample vial volume on the analyte response were also evaluated. The optimized in situ DLLME method exhibited good analytical precision, good linearity, and provided detection limits down to the low ppt level for PCBs and the low ppb level for acrylamide in aqueous samples. The matrix-compatibility of the developed method was also established by quantifying acrylamide in brewed coffee samples. This method is much simpler and faster compared to previously reported GC-MS methods using solid-phase microextraction (SPME) for the extraction/preconcentration of PCBs and acrylamide from complex food samples. Copyright © 2016 Elsevier B.V. All rights reserved.

Analytic strategies to evaluate the association of time-varying exposures to HIV-related outcomes: Alcohol consumption as an example.

PubMed

Cook, Robert L; Kelso, Natalie E; Brumback, Babette A; Chen, Xinguang

2016-01-01

As persons with HIV are living longer, there is a growing need to investigate factors associated with chronic disease, rate of disease progression and survivorship. Many risk factors for this high-risk population change over time, such as participation in treatment, alcohol consumption and drug abuse. Longitudinal datasets are increasingly available, particularly clinical data that contain multiple observations of health exposures and outcomes over time. Several analytic options are available for assessment of longitudinal data; however, it can be challenging to choose the appropriate analytic method for specific combinations of research questions and types of data. The purpose of this review is to help researchers choose the appropriate methods to analyze longitudinal data, using alcohol consumption as an example of a time-varying exposure variable. When selecting the optimal analytic method, one must consider aspects of exposure (e.g. timing, pattern, and amount) and outcome (fixed or time-varying), while also addressing minimizing bias. In this article, we will describe several analytic approaches for longitudinal data, including developmental trajectory analysis, generalized estimating equations, and mixed effect models. For each analytic strategy, we describe appropriate situations to use the method and provide an example that demonstrates the use of the method. Clinical data related to alcohol consumption and HIV are used to illustrate these methods.

Portfolio optimization problem with nonidentical variances of asset returns using statistical mechanical informatics.

PubMed

Shinzato, Takashi

2016-12-01

The portfolio optimization problem in which the variances of the return rates of assets are not identical is analyzed in this paper using the methodology of statistical mechanical informatics, specifically, replica analysis. We defined two characteristic quantities of an optimal portfolio, namely, minimal investment risk and investment concentration, in order to solve the portfolio optimization problem and analytically determined their asymptotical behaviors using replica analysis. Numerical experiments were also performed, and a comparison between the results of our simulation and those obtained via replica analysis validated our proposed method.

Portfolio optimization problem with nonidentical variances of asset returns using statistical mechanical informatics

NASA Astrophysics Data System (ADS)

Shinzato, Takashi

2016-12-01

The portfolio optimization problem in which the variances of the return rates of assets are not identical is analyzed in this paper using the methodology of statistical mechanical informatics, specifically, replica analysis. We defined two characteristic quantities of an optimal portfolio, namely, minimal investment risk and investment concentration, in order to solve the portfolio optimization problem and analytically determined their asymptotical behaviors using replica analysis. Numerical experiments were also performed, and a comparison between the results of our simulation and those obtained via replica analysis validated our proposed method.

Optimal cure cycle design of a resin-fiber composite laminate

NASA Technical Reports Server (NTRS)

Hou, Jean W.; Sheen, Jeenson

1987-01-01

A unified computed aided design method was studied for the cure cycle design that incorporates an optimal design technique with the analytical model of a composite cure process. The preliminary results of using this proposed method for optimal cure cycle design are reported and discussed. The cure process of interest is the compression molding of a polyester which is described by a diffusion reaction system. The finite element method is employed to convert the initial boundary value problem into a set of first order differential equations which are solved simultaneously by the DE program. The equations for thermal design sensitivities are derived by using the direct differentiation method and are solved by the DE program. A recursive quadratic programming algorithm with an active set strategy called a linearization method is used to optimally design the cure cycle, subjected to the given design performance requirements. The difficulty of casting the cure cycle design process into a proper mathematical form is recognized. Various optimal design problems are formulated to address theses aspects. The optimal solutions of these formulations are compared and discussed.

Method validation using weighted linear regression models for quantification of UV filters in water samples.

PubMed

da Silva, Claudia Pereira; Emídio, Elissandro Soares; de Marchi, Mary Rosa Rodrigues

2015-01-01

This paper describes the validation of a method consisting of solid-phase extraction followed by gas chromatography-tandem mass spectrometry for the analysis of the ultraviolet (UV) filters benzophenone-3, ethylhexyl salicylate, ethylhexyl methoxycinnamate and octocrylene. The method validation criteria included evaluation of selectivity, analytical curve, trueness, precision, limits of detection and limits of quantification. The non-weighted linear regression model has traditionally been used for calibration, but it is not necessarily the optimal model in all cases. Because the assumption of homoscedasticity was not met for the analytical data in this work, a weighted least squares linear regression was used for the calibration method. The evaluated analytical parameters were satisfactory for the analytes and showed recoveries at four fortification levels between 62% and 107%, with relative standard deviations less than 14%. The detection limits ranged from 7.6 to 24.1 ng L(-1). The proposed method was used to determine the amount of UV filters in water samples from water treatment plants in Araraquara and Jau in São Paulo, Brazil. Copyright © 2014 Elsevier B.V. All rights reserved.

Intuitionistic fuzzy analytical hierarchical processes for selecting the paradigms of mangroves in municipal wastewater treatment.

PubMed

Ouyang, Xiaoguang; Guo, Fen

2018-04-01

Municipal wastewater discharge is widespread and one of the sources of coastal eutrophication, and is especially uncontrolled in developing and undeveloped coastal regions. Mangrove forests are natural filters of pollutants in wastewater. There are three paradigms of mangroves for municipal wastewater treatment and the selection of the optimal one is a multi-criteria decision-making problem. Combining intuitionistic fuzzy theory, the Fuzzy Delphi Method and the fuzzy analytical hierarchical process (AHP), this study develops an intuitionistic fuzzy AHP (IFAHP) method. For the Fuzzy Delphi Method, the judgments of experts and representatives on criterion weights are made by linguistic variables and quantified by intuitionistic fuzzy theory, which is also used to weight the importance of experts and representatives. This process generates the entropy weights of criteria, which are combined with indices values and weights to rank the alternatives by the fuzzy AHP method. The IFAHP method was used to select the optimal paradigm of mangroves for treating municipal wastewater. The entropy weights were entrained by the valid evaluation of 64 experts and representatives via online survey. Natural mangroves were found to be the optimal paradigm for municipal wastewater treatment. By assigning different weights to the criteria, sensitivity analysis shows that natural mangroves remain to be the optimal paradigm under most scenarios. This study stresses the importance of mangroves for wastewater treatment. Decision-makers need to contemplate mangrove reforestation projects, especially where mangroves are highly deforested but wastewater discharge is uncontrolled. The IFAHP method is expected to be applied in other multi-criteria decision-making cases. Copyright © 2017 Elsevier Ltd. All rights reserved.

Measurement of nicotine in household dust

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

Kim, Sungroul; Department of Environmental Health Sciences, Johns Hopkins Bloomberg School of Public Health, Baltimore, MD 21205; Aung, Ther

An analytical method of measuring nicotine in house dust was optimized and associations among three secondhand smoking exposure markers were evaluated, i.e., nicotine concentrations of both house dust and indoor air, and the self-reported number of cigarettes smoked daily in a household. We obtained seven house dust samples from self-reported nonsmoking homes and 30 samples from smoking homes along with the information on indoor air nicotine concentrations and the number of cigarettes smoked daily from an asthma cohort study conducted by the Johns Hopkins Center for Childhood Asthma in the Urban Environment. House dust nicotine was analyzed by isotope dilutionmore » gas chromatography-mass spectrometry (GC/MS). Using our optimized method, the median concentration of nicotine in the dust of self-reported nonsmoking homes was 11.7 ng/mg while that of smoking homes was 43.4 ng/mg. We found a substantially positive association (r=0.67, P<0.0001) between house dust nicotine concentrations and the numbers of cigarettes smoked daily. Optimized analytical methods showed a feasibility to detect nicotine in house dust. Our results indicated that the measurement of nicotine in house dust can be used potentially as a marker of longer term SHS exposure.« less

Advances in Adaptive Control Methods

NASA Technical Reports Server (NTRS)

Nguyen, Nhan

2009-01-01

This poster presentation describes recent advances in adaptive control technology developed by NASA. Optimal Control Modification is a novel adaptive law that can improve performance and robustness of adaptive control systems. A new technique has been developed to provide an analytical method for computing time delay stability margin for adaptive control systems.

Validation in context of bioanalytical research papers.

PubMed

Rogatsky, Eduard; Tomuta, Vlad; Stein, Daniel T

2006-11-01

We have noticed the growing amount of application papers, mainly focused on detailed description of analytical assay validation with limited discussion of method development and optimization in top-ranked chromatographic journals. We analyze the implications of this trend and suggest a re-emphasis on the intellectual component in method development.

Developing analytical approaches to explore the connectionbetween endocrine-active pharmaceuticals in waterto effects in fish

EPA Science Inventory

The emphasis of this research project was to develop, and optimize, a solid-phase extraction (SPE) method and high performance liquid chromatography-electrospray ionization- mass spectrometry (LC-MS/MS) method, such that a linkage between the detection of endocrine active pharma...

Optimal design of damping layers in SMA/GFRP laminated hybrid composites

NASA Astrophysics Data System (ADS)

Haghdoust, P.; Cinquemani, S.; Lo Conte, A.; Lecis, N.

2017-10-01

This work describes the optimization of the shape profiles for shape memory alloys (SMA) sheets in hybrid layered composite structures, i.e. slender beams or thinner plates, designed for the passive attenuation of flexural vibrations. The paper starts with the description of the material and architecture of the investigated hybrid layered composite. An analytical method, for evaluating the energy dissipation inside a vibrating cantilever beam is developed. The analytical solution is then followed by a shape profile optimization of the inserts, using a genetic algorithm to minimize the SMA material layer usage, while maintaining target level of structural damping. Delamination problem at SMA/glass fiber reinforced polymer interface is discussed. At the end, the proposed methodology has been applied to study the hybridization of a wind turbine layered structure blade with SMA material, in order to increase its passive damping.

A hybrid approach to near-optimal launch vehicle guidance

NASA Technical Reports Server (NTRS)

Leung, Martin S. K.; Calise, Anthony J.

1992-01-01

This paper evaluates a proposed hybrid analytical/numerical approach to launch-vehicle guidance for ascent to orbit injection. The feedback-guidance approach is based on a piecewise nearly analytic zero-order solution evaluated using a collocation method. The zero-order solution is then improved through a regular perturbation analysis, wherein the neglected dynamics are corrected in the first-order term. For real-time implementation, the guidance approach requires solving a set of small dimension nonlinear algebraic equations and performing quadrature. Assessment of performance and reliability are carried out through closed-loop simulation for a vertically launched 2-stage heavy-lift capacity vehicle to a low earth orbit. The solutions are compared with optimal solutions generated from a multiple shooting code. In the example the guidance approach delivers over 99.9 percent of optimal performance and terminal constraint accuracy.

Design optimization of an axial-field eddy-current magnetic coupling based on magneto-thermal analytical model

NASA Astrophysics Data System (ADS)

Fontchastagner, Julien; Lubin, Thierry; Mezani, Smaïl; Takorabet, Noureddine

2018-03-01

This paper presents a design optimization of an axial-flux eddy-current magnetic coupling. The design procedure is based on a torque formula derived from a 3D analytical model and a population algorithm method. The main objective of this paper is to determine the best design in terms of magnets volume in order to transmit a torque between two movers, while ensuring a low slip speed and a good efficiency. The torque formula is very accurate and computationally efficient, and is valid for any slip speed values. Nevertheless, in order to solve more realistic problems, and then, take into account the thermal effects on the torque value, a thermal model based on convection heat transfer coefficients is also established and used in the design optimization procedure. Results show the effectiveness of the proposed methodology.

A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches

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

Sharada, Shaama Mallikarjun; Bell, Alexis T., E-mail: mhg@bastille.cchem.berkeley.edu, E-mail: bell@cchem.berkeley.edu; Head-Gordon, Martin, E-mail: mhg@bastille.cchem.berkeley.edu, E-mail: bell@cchem.berkeley.edu

2014-04-28

The cost of calculating nuclear hessians, either analytically or by finite difference methods, during the course of quantum chemical analyses can be prohibitive for systems containing hundreds of atoms. In many applications, though, only a few eigenvalues and eigenvectors, and not the full hessian, are required. For instance, the lowest one or two eigenvalues of the full hessian are sufficient to characterize a stationary point as a minimum or a transition state (TS), respectively. We describe here a method that can eliminate the need for hessian calculations for both the characterization of stationary points as well as searches for saddlemore » points. A finite differences implementation of the Davidson method that uses only first derivatives of the energy to calculate the lowest eigenvalues and eigenvectors of the hessian is discussed. This method can be implemented in conjunction with geometry optimization methods such as partitioned-rational function optimization (P-RFO) to characterize stationary points on the potential energy surface. With equal ease, it can be combined with interpolation methods that determine TS guess structures, such as the freezing string method, to generate approximate hessian matrices in lieu of full hessians as input to P-RFO for TS optimization. This approach is shown to achieve significant cost savings relative to exact hessian calculation when applied to both stationary point characterization as well as TS optimization. The basic reason is that the present approach scales one power of system size lower since the rate of convergence is approximately independent of the size of the system. Therefore, the finite-difference Davidson method is a viable alternative to full hessian calculation for stationary point characterization and TS search particularly when analytical hessians are not available or require substantial computational effort.« less

Optimization of complex slater-type functions with analytic derivative methods for describing photoionization differential cross sections.

PubMed

Matsuzaki, Rei; Yabushita, Satoshi

2017-05-05

The complex basis function (CBF) method applied to various atomic and molecular photoionization problems can be interpreted as an L2 method to solve the driven-type (inhomogeneous) Schrödinger equation, whose driven term being dipole operator times the initial state wave function. However, efficient basis functions for representing the solution have not fully been studied. Moreover, the relation between their solution and that of the ordinary Schrödinger equation has been unclear. For these reasons, most previous applications have been limited to total cross sections. To examine the applicability of the CBF method to differential cross sections and asymmetry parameters, we show that the complex valued solution to the driven-type Schrödinger equation can be variationally obtained by optimizing the complex trial functions for the frequency dependent polarizability. In the test calculations made for the hydrogen photoionization problem with five or six complex Slater-type orbitals (cSTOs), their complex valued expansion coefficients and the orbital exponents have been optimized with the analytic derivative method. Both the real and imaginary parts of the solution have been obtained accurately in a wide region covering typical molecular regions. Their phase shifts and asymmetry parameters are successfully obtained by extrapolating the CBF solution from the inner matching region to the asymptotic region using WKB method. The distribution of the optimized orbital exponents in the complex plane is explained based on the close connection between the CBF method and the driven-type equation method. The obtained information is essential to constructing the appropriate basis sets in future molecular applications. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Near-Optimal Guidance Method for Maximizing the Reachable Domain of Gliding Aircraft

NASA Astrophysics Data System (ADS)

Tsuchiya, Takeshi

This paper proposes a guidance method for gliding aircraft by using onboard computers to calculate a near-optimal trajectory in real-time, and thereby expanding the reachable domain. The results are applicable to advanced aircraft and future space transportation systems that require high safety. The calculation load of the optimal control problem that is used to maximize the reachable domain is too large for current computers to calculate in real-time. Thus the optimal control problem is divided into two problems: a gliding distance maximization problem in which the aircraft motion is limited to a vertical plane, and an optimal turning flight problem in a horizontal direction. First, the former problem is solved using a shooting method. It can be solved easily because its scale is smaller than that of the original problem, and because some of the features of the optimal solution are obtained in the first part of this paper. Next, in the latter problem, the optimal bank angle is computed from the solution of the former; this is an analytical computation, rather than an iterative computation. Finally, the reachable domain obtained from the proposed near-optimal guidance method is compared with that obtained from the original optimal control problem.

Development of a validated liquid chromatographic method for quantification of sorafenib tosylate in the presence of stress-induced degradation products and in biological matrix employing analytical quality by design approach.

PubMed

Sharma, Teenu; Khurana, Rajneet Kaur; Jain, Atul; Katare, O P; Singh, Bhupinder

2018-05-01

The current research work envisages an analytical quality by design-enabled development of a simple, rapid, sensitive, specific, robust and cost-effective stability-indicating reversed-phase high-performance liquid chromatographic method for determining stress-induced forced-degradation products of sorafenib tosylate (SFN). An Ishikawa fishbone diagram was constructed to embark upon analytical target profile and critical analytical attributes, i.e. peak area, theoretical plates, retention time and peak tailing. Factor screening using Taguchi orthogonal arrays and quality risk assessment studies carried out using failure mode effect analysis aided the selection of critical method parameters, i.e. mobile phase ratio and flow rate potentially affecting the chosen critical analytical attributes. Systematic optimization using response surface methodology of the chosen critical method parameters was carried out employing a two-factor-three-level-13-run, face-centered cubic design. A method operable design region was earmarked providing optimum method performance using numerical and graphical optimization. The optimum method employed a mobile phase composition consisting of acetonitrile and water (containing orthophosphoric acid, pH 4.1) at 65:35 v/v at a flow rate of 0.8 mL/min with UV detection at 265 nm using a C 18 column. Response surface methodology validation studies confirmed good efficiency and sensitivity of the developed method for analysis of SFN in mobile phase as well as in human plasma matrix. The forced degradation studies were conducted under different recommended stress conditions as per ICH Q1A (R2). Mass spectroscopy studies showed that SFN degrades in strongly acidic, alkaline and oxidative hydrolytic conditions at elevated temperature, while the drug was per se found to be photostable. Oxidative hydrolysis using 30% H 2 O 2 showed maximum degradation with products at retention times of 3.35, 3.65, 4.20 and 5.67 min. The absence of any significant change in the retention time of SFN and degradation products, formed under different stress conditions, ratified selectivity and specificity of the systematically developed method. Copyright © 2017 John Wiley & Sons, Ltd.

Parameter Optimization for Feature and Hit Generation in a General Unknown Screening Method-Proof of Concept Study Using a Design of Experiment Approach for a High Resolution Mass Spectrometry Procedure after Data Independent Acquisition.

PubMed

Elmiger, Marco P; Poetzsch, Michael; Steuer, Andrea E; Kraemer, Thomas

2018-03-06

High resolution mass spectrometry and modern data independent acquisition (DIA) methods enable the creation of general unknown screening (GUS) procedures. However, even when DIA is used, its potential is far from being exploited, because often, the untargeted acquisition is followed by a targeted search. Applying an actual GUS (including untargeted screening) produces an immense amount of data that must be dealt with. An optimization of the parameters regulating the feature detection and hit generation algorithms of the data processing software could significantly reduce the amount of unnecessary data and thereby the workload. Design of experiment (DoE) approaches allow a simultaneous optimization of multiple parameters. In a first step, parameters are evaluated (crucial or noncrucial). Second, crucial parameters are optimized. The aim in this study was to reduce the number of hits, without missing analytes. The obtained parameter settings from the optimization were compared to the standard settings by analyzing a test set of blood samples spiked with 22 relevant analytes as well as 62 authentic forensic cases. The optimization lead to a marked reduction of workload (12.3 to 1.1% and 3.8 to 1.1% hits for the test set and the authentic cases, respectively) while simultaneously increasing the identification rate (68.2 to 86.4% and 68.8 to 88.1%, respectively). This proof of concept study emphasizes the great potential of DoE approaches to master the data overload resulting from modern data independent acquisition methods used for general unknown screening procedures by optimizing software parameters.

Application of the optimal homotopy asymptotic method to nonlinear Bingham fluid dampers

NASA Astrophysics Data System (ADS)

Marinca, Vasile; Ene, Remus-Daniel; Bereteu, Liviu

2017-10-01

Dynamic response time is an important feature for determining the performance of magnetorheological (MR) dampers in practical civil engineering applications. The objective of this paper is to show how to use the Optimal Homotopy Asymptotic Method (OHAM) to give approximate analytical solutions of the nonlinear differential equation of a modified Bingham model with non-viscous exponential damping. Our procedure does not depend upon small parameters and provides us with a convenient way to optimally control the convergence of the approximate solutions. OHAM is very efficient in practice for ensuring very rapid convergence of the solution after only one iteration and with a small number of steps.

Analysis and optimization of hybrid excitation permanent magnet synchronous generator for stand-alone power system

NASA Astrophysics Data System (ADS)

Wang, Huijun; Qu, Zheng; Tang, Shaofei; Pang, Mingqi; Zhang, Mingju

2017-08-01

In this paper, electromagnetic design and permanent magnet shape optimization for permanent magnet synchronous generator with hybrid excitation are investigated. Based on generator structure and principle, design outline is presented for obtaining high efficiency and low voltage fluctuation. In order to realize rapid design, equivalent magnetic circuits for permanent magnet and iron poles are developed. At the same time, finite element analysis is employed. Furthermore, by means of design of experiment (DOE) method, permanent magnet is optimized to reduce voltage waveform distortion. Finally, the validity of proposed design methods is validated by the analytical and experimental results.

An analytical optimization model for infrared image enhancement via local context

NASA Astrophysics Data System (ADS)

Xu, Yongjian; Liang, Kun; Xiong, Yiru; Wang, Hui

2017-12-01

The requirement for high-quality infrared images is constantly increasing in both military and civilian areas, and it is always associated with little distortion and appropriate contrast, while infrared images commonly have some shortcomings such as low contrast. In this paper, we propose a novel infrared image histogram enhancement algorithm based on local context. By constraining the enhanced image to have high local contrast, a regularized analytical optimization model is proposed to enhance infrared images. The local contrast is determined by evaluating whether two intensities are neighbors and calculating their differences. The comparison on 8-bit images shows that the proposed method can enhance the infrared images with more details and lower noise.

Neural Network and Regression Methods Demonstrated in the Design Optimization of a Subsonic Aircraft

NASA Technical Reports Server (NTRS)

Hopkins, Dale A.; Lavelle, Thomas M.; Patnaik, Surya

2003-01-01

The neural network and regression methods of NASA Glenn Research Center s COMETBOARDS design optimization testbed were used to generate approximate analysis and design models for a subsonic aircraft operating at Mach 0.85 cruise speed. The analytical model is defined by nine design variables: wing aspect ratio, engine thrust, wing area, sweep angle, chord-thickness ratio, turbine temperature, pressure ratio, bypass ratio, fan pressure; and eight response parameters: weight, landing velocity, takeoff and landing field lengths, approach thrust, overall efficiency, and compressor pressure and temperature. The variables were adjusted to optimally balance the engines to the airframe. The solution strategy included a sensitivity model and the soft analysis model. Researchers generated the sensitivity model by training the approximators to predict an optimum design. The trained neural network predicted all response variables, within 5-percent error. This was reduced to 1 percent by the regression method. The soft analysis model was developed to replace aircraft analysis as the reanalyzer in design optimization. Soft models have been generated for a neural network method, a regression method, and a hybrid method obtained by combining the approximators. The performance of the models is graphed for aircraft weight versus thrust as well as for wing area and turbine temperature. The regression method followed the analytical solution with little error. The neural network exhibited 5-percent maximum error over all parameters. Performance of the hybrid method was intermediate in comparison to the individual approximators. Error in the response variable is smaller than that shown in the figure because of a distortion scale factor. The overall performance of the approximators was considered to be satisfactory because aircraft analysis with NASA Langley Research Center s FLOPS (Flight Optimization System) code is a synthesis of diverse disciplines: weight estimation, aerodynamic analysis, engine cycle analysis, propulsion data interpolation, mission performance, airfield length for landing and takeoff, noise footprint, and others.

Rapid determination of tartaric acid in wines.

PubMed

Bastos, Sandra S T; Tafulo, Paula A R; Queirós, Raquel B; Matos, Cristina D; Sales, M Goreti F

2009-08-01

A flow-spectrophotometric method is proposed for the routine determination of tartaric acid in wines. The reaction between tartaric acid and vanadate in acetic media is carried out in flowing conditions and the subsequent colored complex is monitored at 475 nm. The stability of the complex and the corresponding formation constant are presented. The effect of wavelength and pH was evaluated by batch experiments. The selected conditions were transposed to a flow-injection analytical system. Optimization of several flow parameters such as reactor lengths, flow-rate and injection volume was carried out. Using optimized conditions, a linear behavior was observed up to 1000 microg mL(-1) tartaric acid, with a molar extinction coefficient of 450 L mg(-1) cm(-1) and +/- 1 % repeatability. Sample throughput was 25 samples per hour. The flow-spectrophotometric method was satisfactorily applied to the quantification of TA in wines from different sources. Its accuracy was confirmed by statistical comparison to the conventional Rebelein procedure and to a certified analytical method carried out in a routine laboratory.

Analytical approximation schemes for solving exact renormalization group equations in the local potential approximation

NASA Astrophysics Data System (ADS)

Bervillier, C.; Boisseau, B.; Giacomini, H.

2008-02-01

The relation between the Wilson-Polchinski and the Litim optimized ERGEs in the local potential approximation is studied with high accuracy using two different analytical approaches based on a field expansion: a recently proposed genuine analytical approximation scheme to two-point boundary value problems of ordinary differential equations, and a new one based on approximating the solution by generalized hypergeometric functions. A comparison with the numerical results obtained with the shooting method is made. A similar accuracy is reached in each case. Both two methods appear to be more efficient than the usual field expansions frequently used in the current studies of ERGEs (in particular for the Wilson-Polchinski case in the study of which they fail).

Artificial immune system for effective properties optimization of magnetoelectric composites

NASA Astrophysics Data System (ADS)

Poteralski, Arkadiusz; Dziatkiewicz, Grzegorz

2018-01-01

The optimization problem of the effective properties for magnetoelectric composites is considered. The effective properties are determined by the semi-analytical Mori-Tanaka approach. The generalized Eshelby tensor components are calculated numerically by using the Gauss quadrature method for the integral representation of the inclusion problem. The linear magnetoelectric constitutive equation is used. The effect of orientation of the electromagnetic materials components is taken into account. The optimization problem of the design is formulated and the artificial immune system is applied to solve it.

Neighboring extremal optimal control design including model mismatch errors

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

Kim, T.J.; Hull, D.G.

1994-11-01

The mismatch control technique that is used to simplify model equations of motion in order to determine analytic optimal control laws is extended using neighboring extremal theory. The first variation optimal control equations are linearized about the extremal path to account for perturbations in the initial state and the final constraint manifold. A numerical example demonstrates that the tuning procedure inherent in the mismatch control method increases the performance of the controls to the level of a numerically-determined piecewise-linear controller.

Determination of Aluminum in Dialysis Concentrates by Atomic Absorption Spectrometry after Coprecipitation with Lanthanum Phosphate.

PubMed

Selvi, Emine Kılıçkaya; Şahin, Uğur; Şahan, Serkan

2017-01-01

This method was developed for the determination of trace amounts of aluminum(III) in dialysis concentrates using atomic absorption spectrometry after coprecipitation with lanthanum phosphate. The analytical parameters that influenced the quantitative coprecipitation of analyte including amount of lanthanum, amount of phosfate, pH and duration time were optimized. The % recoveries of the analyte ion were in the range of 95-105 % with limit of detection (3s) of 0.5 µg l -1 . Preconcentration factor was found as 1000 and Relative Standard Deviation (RSD) % value obtained from model solutions was 2.5% for 0.02 mg L -1 . The accuracy of the method was evaluated with standard reference material (CWW-TMD Waste Water). The method was also applied to most concentrated acidic and basic dialysis concentrates with satisfactory results.

From nonlinear optimization to convex optimization through firefly algorithm and indirect approach with applications to CAD/CAM.

PubMed

Gálvez, Akemi; Iglesias, Andrés

2013-01-01

Fitting spline curves to data points is a very important issue in many applied fields. It is also challenging, because these curves typically depend on many continuous variables in a highly interrelated nonlinear way. In general, it is not possible to compute these parameters analytically, so the problem is formulated as a continuous nonlinear optimization problem, for which traditional optimization techniques usually fail. This paper presents a new bioinspired method to tackle this issue. In this method, optimization is performed through a combination of two techniques. Firstly, we apply the indirect approach to the knots, in which they are not initially the subject of optimization but precomputed with a coarse approximation scheme. Secondly, a powerful bioinspired metaheuristic technique, the firefly algorithm, is applied to optimization of data parameterization; then, the knot vector is refined by using De Boor's method, thus yielding a better approximation to the optimal knot vector. This scheme converts the original nonlinear continuous optimization problem into a convex optimization problem, solved by singular value decomposition. Our method is applied to some illustrative real-world examples from the CAD/CAM field. Our experimental results show that the proposed scheme can solve the original continuous nonlinear optimization problem very efficiently.

From Nonlinear Optimization to Convex Optimization through Firefly Algorithm and Indirect Approach with Applications to CAD/CAM

PubMed Central

Gálvez, Akemi; Iglesias, Andrés

2013-01-01

Fitting spline curves to data points is a very important issue in many applied fields. It is also challenging, because these curves typically depend on many continuous variables in a highly interrelated nonlinear way. In general, it is not possible to compute these parameters analytically, so the problem is formulated as a continuous nonlinear optimization problem, for which traditional optimization techniques usually fail. This paper presents a new bioinspired method to tackle this issue. In this method, optimization is performed through a combination of two techniques. Firstly, we apply the indirect approach to the knots, in which they are not initially the subject of optimization but precomputed with a coarse approximation scheme. Secondly, a powerful bioinspired metaheuristic technique, the firefly algorithm, is applied to optimization of data parameterization; then, the knot vector is refined by using De Boor's method, thus yielding a better approximation to the optimal knot vector. This scheme converts the original nonlinear continuous optimization problem into a convex optimization problem, solved by singular value decomposition. Our method is applied to some illustrative real-world examples from the CAD/CAM field. Our experimental results show that the proposed scheme can solve the original continuous nonlinear optimization problem very efficiently. PMID:24376380

Optimal clinical trial design based on a dichotomous Markov-chain mixed-effect sleep model.

PubMed

Steven Ernest, C; Nyberg, Joakim; Karlsson, Mats O; Hooker, Andrew C

2014-12-01

D-optimal designs for discrete-type responses have been derived using generalized linear mixed models, simulation based methods and analytical approximations for computing the fisher information matrix (FIM) of non-linear mixed effect models with homogeneous probabilities over time. In this work, D-optimal designs using an analytical approximation of the FIM for a dichotomous, non-homogeneous, Markov-chain phase advanced sleep non-linear mixed effect model was investigated. The non-linear mixed effect model consisted of transition probabilities of dichotomous sleep data estimated as logistic functions using piecewise linear functions. Theoretical linear and nonlinear dose effects were added to the transition probabilities to modify the probability of being in either sleep stage. D-optimal designs were computed by determining an analytical approximation the FIM for each Markov component (one where the previous state was awake and another where the previous state was asleep). Each Markov component FIM was weighted either equally or by the average probability of response being awake or asleep over the night and summed to derive the total FIM (FIM(total)). The reference designs were placebo, 0.1, 1-, 6-, 10- and 20-mg dosing for a 2- to 6-way crossover study in six dosing groups. Optimized design variables were dose and number of subjects in each dose group. The designs were validated using stochastic simulation/re-estimation (SSE). Contrary to expectations, the predicted parameter uncertainty obtained via FIM(total) was larger than the uncertainty in parameter estimates computed by SSE. Nevertheless, the D-optimal designs decreased the uncertainty of parameter estimates relative to the reference designs. Additionally, the improvement for the D-optimal designs were more pronounced using SSE than predicted via FIM(total). Through the use of an approximate analytic solution and weighting schemes, the FIM(total) for a non-homogeneous, dichotomous Markov-chain phase advanced sleep model was computed and provided more efficient trial designs and increased nonlinear mixed-effects modeling parameter precision.

Information Based Numerical Practice.

DTIC Science & Technology

1987-02-01

characterization by comparative computational studies of various benchmark problems. See e.g. [MacNeal, Harder (1985)], [Robinson, Blackham (1981)] any...FOR NONADAPTIVE METHODS 2.1. THE QUADRATURE FORMULA The simplest example studied in detail in the literature is the problem of the optimal quadrature...formulae and the functional analytic prerequisites for the study of optimal formulae, we refer to the large monography (808 p) of [Sobolev (1974)]. Let us

An electromechanical coupling model of a bending vibration type piezoelectric ultrasonic transducer.

PubMed

Zhang, Qiang; Shi, Shengjun; Chen, Weishan

2016-03-01

An electromechanical coupling model of a bending vibration type piezoelectric ultrasonic transducer is proposed. The transducer is a Langevin type transducer which is composed of an exponential horn, four groups of PZT ceramics and a back beam. The exponential horn can focus the vibration energy, and can enlarge vibration amplitude and velocity efficiently. A bending vibration model of the transducer is first constructed, and subsequently an electromechanical coupling model is constructed based on the vibration model. In order to obtain the most suitable excitation position of the PZT ceramics, the effective electromechanical coupling coefficient is optimized by means of the quadratic interpolation method. When the effective electromechanical coupling coefficient reaches the peak value of 42.59%, the optimal excitation position (L1=22.52 mm) is found. The FEM method and the experimental method are used to validate the developed analytical model. Two groups of the FEM model (the Group A center bolt is not considered, and but the Group B center bolt is considered) are constructed and separately compared with the analytical model and the experimental model. Four prototype transducers around the peak value are fabricated and tested to validate the analytical model. A scanning laser Doppler vibrometer is employed to test the bending vibration shape and resonance frequency. Finally, the electromechanical coupling coefficient is tested indirectly through an impedance analyzer. Comparisons of the analytical results, FEM results and experiment results are presented, and the results show good agreement. Copyright © 2015 Elsevier B.V. All rights reserved.

On-line solid-phase microextraction of triclosan, bisphenol A, chlorophenols, and selected pharmaceuticals in environmental water samples by high-performance liquid chromatography-ultraviolet detection.

PubMed

Kim, Dalho; Han, Jungho; Choi, Yongwook

2013-01-01

A method using on-line solid-phase microextraction (SPME) on a carbowax-templated fiber followed by liquid chromatography (LC) with ultraviolet (UV) detection was developed for the determination of triclosan in environmental water samples. Along with triclosan, other selected phenolic compounds, bisphenol A, and acidic pharmaceuticals were studied. Previous SPME/LC or stir-bar sorptive extraction/LC-UV for polar analytes showed lack of sensitivity. In this study, the calculated octanol-water distribution coefficient (log D) values of the target analytes at different pH values were used to estimate polarity of the analytes. The lack of sensitivity observed in earlier studies is identified as a lack of desorption by strong polar-polar interactions between analyte and solid-phase. Calculated log D values were useful to understand or predict the interaction between analyte and solid phase. Under the optimized conditions, the method detection limit of selected analytes by using on-line SPME-LC-UV method ranged from 5 to 33 ng L(-1), except for very polar 3-chlorophenol and 2,4-dichlorophenol which was obscured in wastewater samples by an interfering substance. This level of detection represented a remarkable improvement over the conventional existing methods. The on-line SPME-LC-UV method, which did not require derivatization of analytes, was applied to the determination of TCS including phenolic compounds and acidic pharmaceuticals in tap water and river water and municipal wastewater samples.

Quantification of Carbohydrates in Grape Tissues Using Capillary Zone Electrophoresis

PubMed Central

Zhao, Lu; Chanon, Ann M.; Chattopadhyay, Nabanita; Dami, Imed E.; Blakeslee, Joshua J.

2016-01-01

Soluble sugars play an important role in freezing tolerance in both herbaceous and woody plants, functioning in both the reduction of freezing-induced dehydration and the cryoprotection of cellular constituents. The quantification of soluble sugars in plant tissues is, therefore, essential in understanding freezing tolerance. While a number of analytical techniques and methods have been used to quantify sugars, most of these are expensive and time-consuming due to complex sample preparation procedures which require the derivatization of the carbohydrates being analyzed. Analysis of soluble sugars using capillary zone electrophoresis (CZE) under alkaline conditions with direct UV detection has previously been used to quantify simple sugars in fruit juices. However, it was unclear whether CZE-based methods could be successfully used to quantify the broader range of sugars present in complex plant extracts. Here, we present the development of an optimized CZE method capable of separating and quantifying mono-, di-, and tri-saccharides isolated from plant tissues. This optimized CZE method employs a column electrolyte buffer containing 130 mM NaOH, pH 13.0, creating a current of 185 μA when a separation voltage of 10 kV is employed. The optimized CZE method provides limits-of-detection (an average of 1.5 ng/μL) for individual carbohydrates comparable or superior to those obtained using gas chromatography–mass spectrometry, and allows resolution of non-structural sugars and cell wall components (structural sugars). The optimized CZE method was successfully used to quantify sugars from grape leaves and buds, and is a robust tool for the quantification of plant sugars found in vegetative and woody tissues. The increased analytical efficiency of this CZE method makes it ideal for use in high-throughput metabolomics studies designed to quantify plant sugars. PMID:27379118

General method for extracting the quantum efficiency of dispersive qubit readout in circuit QED

NASA Astrophysics Data System (ADS)

Bultink, C. C.; Tarasinski, B.; Haandbæk, N.; Poletto, S.; Haider, N.; Michalak, D. J.; Bruno, A.; DiCarlo, L.

2018-02-01

We present and demonstrate a general three-step method for extracting the quantum efficiency of dispersive qubit readout in circuit QED. We use active depletion of post-measurement photons and optimal integration weight functions on two quadratures to maximize the signal-to-noise ratio of the non-steady-state homodyne measurement. We derive analytically and demonstrate experimentally that the method robustly extracts the quantum efficiency for arbitrary readout conditions in the linear regime. We use the proven method to optimally bias a Josephson traveling-wave parametric amplifier and to quantify different noise contributions in the readout amplification chain.

Ultrasound-assisted extraction of azadirachtin from dried entire fruits of Azadirachta indica A. Juss. (Meliaceae) and its determination by a validated HPLC-PDA method.

PubMed

de Paula, Joelma Abadia Marciano; Brito, Lucas Ferreira; Caetano, Karen Lorena Ferreira Neves; de Morais Rodrigues, Mariana Cristina; Borges, Leonardo Luiz; da Conceição, Edemilson Cardoso

2016-01-01

Azadirachta indica A. Juss., also known as neem, is a Meliaceae family tree from India. It is globally known for the insecticidal properties of its limonoid tetranortriterpenoid derivatives, such as azadirachtin. This work aimed to optimize the azadirachtin ultrasound-assisted extraction (UAE) and validate the HPLC-PDA analytical method for the measurement of this marker in neem dried fruit extracts. Box-Behnken design and response surface methodology (RSM) were used to investigate the effect of process variables on the UAE. Three independent variables, including ethanol concentration (%, w/w), temperature (°C), and material-to-solvent ratio (gmL(-1)), were studied. The azadirachtin content (µgmL(-1)), i.e., dependent variable, was quantified by the HPLC-PDA analytical method. Isocratic reversed-phase chromatography was performed using acetonitrile/water (40:60), a flow of 1.0mLmin(-1), detection at 214nm, and C18 column (250×4.6mm(2), 5µm). The primary validation parameters were determined according to ICH guidelines and Brazilian legislation. The results demonstrated that the optimal UAE condition was obtained with ethanol concentration range of 75-80% (w/w), temperature of 30°C, and material-to-solvent ratio of 0.55gmL(-1). The HPLC-PDA analytical method proved to be simple, selective, linear, precise, accurate and robust. The experimental values of azadirachtin content under optimal UAE conditions were in good agreement with the RSM predicted values and were superior to the azadirachtin content of percolated extract. Such findings suggest that UAE is a more efficient extractive process in addition to being simple, fast, and inexpensive. Copyright © 2015 Elsevier B.V. All rights reserved.

Dominating Scale-Free Networks Using Generalized Probabilistic Methods

PubMed Central

Molnár,, F.; Derzsy, N.; Czabarka, É.; Székely, L.; Szymanski, B. K.; Korniss, G.

2014-01-01

We study ensemble-based graph-theoretical methods aiming to approximate the size of the minimum dominating set (MDS) in scale-free networks. We analyze both analytical upper bounds of dominating sets and numerical realizations for applications. We propose two novel probabilistic dominating set selection strategies that are applicable to heterogeneous networks. One of them obtains the smallest probabilistic dominating set and also outperforms the deterministic degree-ranked method. We show that a degree-dependent probabilistic selection method becomes optimal in its deterministic limit. In addition, we also find the precise limit where selecting high-degree nodes exclusively becomes inefficient for network domination. We validate our results on several real-world networks, and provide highly accurate analytical estimates for our methods. PMID:25200937

Systematic Development and Validation of a Thin-Layer Densitometric Bioanalytical Method for Estimation of Mangiferin Employing Analytical Quality by Design (AQbD) Approach.

PubMed

Khurana, Rajneet Kaur; Rao, Satish; Beg, Sarwar; Katare, O P; Singh, Bhupinder

2016-01-01

The present work aims at the systematic development of a simple, rapid and highly sensitive densitometry-based thin-layer chromatographic method for the quantification of mangiferin in bioanalytical samples. Initially, the quality target method profile was defined and critical analytical attributes (CAAs) earmarked, namely, retardation factor (Rf), peak height, capacity factor, theoretical plates and separation number. Face-centered cubic design was selected for optimization of volume loaded and plate dimensions as the critical method parameters selected from screening studies employing D-optimal and Plackett-Burman design studies, followed by evaluating their effect on the CAAs. The mobile phase containing a mixture of ethyl acetate : acetic acid : formic acid : water in a 7 : 1 : 1 : 1 (v/v/v/v) ratio was finally selected as the optimized solvent for apt chromatographic separation of mangiferin at 262 nm withRf 0.68 ± 0.02 and all other parameters within the acceptance limits. Method validation studies revealed high linearity in the concentration range of 50-800 ng/band for mangiferin. The developed method showed high accuracy, precision, ruggedness, robustness, specificity, sensitivity, selectivity and recovery. In a nutshell, the bioanalytical method for analysis of mangiferin in plasma revealed the presence of well-resolved peaks and high recovery of mangiferin. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementation.

PubMed

Bozkaya, Uğur

2018-03-15

Efficient implementations of analytic gradients for the orbital-optimized MP3 and MP2.5 and their standard versions with the density-fitting approximation, which are denoted as DF-MP3, DF-MP2.5, DF-OMP3, and DF-OMP2.5, are presented. The DF-MP3, DF-MP2.5, DF-OMP3, and DF-OMP2.5 methods are applied to a set of alkanes and noncovalent interaction complexes to compare the computational cost with the conventional MP3, MP2.5, OMP3, and OMP2.5. Our results demonstrate that density-fitted perturbation theory (DF-MP) methods considered substantially reduce the computational cost compared to conventional MP methods. The efficiency of our DF-MP methods arise from the reduced input/output (I/O) time and the acceleration of gradient related terms, such as computations of particle density and generalized Fock matrices (PDMs and GFM), solution of the Z-vector equation, back-transformations of PDMs and GFM, and evaluation of analytic gradients in the atomic orbital basis. Further, application results show that errors introduced by the DF approach are negligible. Mean absolute errors for bond lengths of a molecular set, with the cc-pCVQZ basis set, is 0.0001-0.0002 Å. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Multiclass screening method based on solvent extraction and liquid chromatography-tandem mass spectrometry for the determination of antimicrobials and mycotoxins in egg.

PubMed

Capriotti, Anna Laura; Cavaliere, Chiara; Piovesana, Susy; Samperi, Roberto; Laganà, Aldo

2012-12-14

A QuEChERS (Quick Easy Cheap Effective Rugged Safe)-like extraction method was developed for the simultaneous analysis of veterinary drugs and mycotoxins in hen eggs by liquid chromatography-tandem mass spectrometry (LC-MS/MS) with electrospray (ESI) source. Various classes of antimicrobials (tetracyclines, ionophores, coccidiostats, penicillins, cephalosporins, fluoroquinolones, sulfonamides) and mycotoxins (enniatins, beauvericin, ochratoxins, aflatoxins) were considered for the development of this method. Particular attention was devoted to extraction optimization: different solvents (acetone, acetonitrile and methanol), different pH values and different sample to extracting volume ratios were tested and evaluated in terms of recovery, relative standard deviation (RSD) and ESI signal suppression due to matrix effect. Chromatographic and mass spectrometric conditions were optimized to obtain the best instrumental performances for most of the analytes. Quantitative analysis was performed by means of matrix-matched calibration, in a range that varied depending on the analyte and its established maximum limit, when there was one. Recoveries at 100 μg kg(-1) spiking level were >62% (3

Accuracy verification and identification of matrix effects. The College of American Pathologists' Protocol.

PubMed

Eckfeldt, J H; Copeland, K R

1993-04-01

Proficiency testing using stabilized control materials has been used for decades as a means of monitoring and improving performance in the clinical laboratory. Often, the commonly used proficiency testing materials exhibit "matrix effects" that cause them to behave differently from fresh human specimens in certain clinical analytic systems. Because proficiency testing is the primary method in which regulatory agencies have chosen to evaluate clinical laboratory performance, the College of American Pathologists (CAP) has proposed guidelines for investigating the influence of matrix effects on their Survey results. The purpose of this investigation was to determine the feasibility, usefulness, and potential problems associated with this CAP Matrix Effect Analytical Protocol, in which fresh patient specimens and CAP proficiency specimens are analyzed simultaneously by a field method and a definitive, reference, or other comparative method. The optimal outcome would be that both the fresh human and CAP Survey specimens agree closely with the comparative method result. However, this was not always the case. Using several different analytic configurations, we were able to demonstrate matrix and calibration biases for several of the analytes investigated.

Optimization and evaluation of multi-bed adsorbent tube method in collection of volatile organic compounds

NASA Astrophysics Data System (ADS)

Ho, Steven Sai Hang; Wang, Liqin; Chow, Judith C.; Watson, John G.; Xue, Yonggang; Huang, Yu; Qu, Linli; Li, Bowei; Dai, Wenting; Li, Lijuan; Cao, Junji

2018-04-01

The feasibility of using adsorbent tubes to collect volatile organic compounds (VOCs) has been demonstrated since the 1990's and standardized as Compendium Method TO-17 by the U.S. Environmental Protection Agency (U.S EPA). This paper investigates sampling and analytical variables on concentrations of 57 ozone (O3) precursors (C2-C12 aliphatic and aromatic VOCs) specified for the Photochemical Assessment Monitoring Station (PAMS). Laboratory and field tests examined multi-bed adsorbent tubes containing a sorbate combination of Tenax TA, Carbograph 1 TD, and Carboxen 1003. Analyte stabilities were influenced by both collection tube temperature and ambient O3 concentrations. Analytes degraded during storage, while blank levels were elevated by passive adsorption. Adsorbent tube storage under cold temperatures (- 10 °C) in a preservation container filled with solid silica gel and anhydrous calcium sulfate (CaSO4) ensured sample integrity. A high efficiency (> 99%) O3 scrubber (i.e., copper coil tube filled with saturated potassium iodide [KI]) removed O3 (i.e., < 200 ppbv) from the air stream with a sampling capacity of 30 h. Water vapor scrubbers interfered with VOC measurements. The optimal thermal desorption-gas chromatography/mass spectrometry (TD-GC/MS) desorption time of 8 min was found at 330 °C. Good linearity (R2 > 0.995) was achieved for individual analyte calibrations (with the exception of acetylene) for mixing ratios of 0.08-1.96 ppbv. The method detection limits (MDLs) were below 0.055 ppbv for a 3 L sample volume. Replicate analyses showed relative standard deviations (RSDs) of < 10%, with the majority of the analytes within < 5%.

Constrained Optimization Methods in Health Services Research-An Introduction: Report 1 of the ISPOR Optimization Methods Emerging Good Practices Task Force.

PubMed

Crown, William; Buyukkaramikli, Nasuh; Thokala, Praveen; Morton, Alec; Sir, Mustafa Y; Marshall, Deborah A; Tosh, Jon; Padula, William V; Ijzerman, Maarten J; Wong, Peter K; Pasupathy, Kalyan S

2017-03-01

Providing health services with the greatest possible value to patients and society given the constraints imposed by patient characteristics, health care system characteristics, budgets, and so forth relies heavily on the design of structures and processes. Such problems are complex and require a rigorous and systematic approach to identify the best solution. Constrained optimization is a set of methods designed to identify efficiently and systematically the best solution (the optimal solution) to a problem characterized by a number of potential solutions in the presence of identified constraints. This report identifies 1) key concepts and the main steps in building an optimization model; 2) the types of problems for which optimal solutions can be determined in real-world health applications; and 3) the appropriate optimization methods for these problems. We first present a simple graphical model based on the treatment of "regular" and "severe" patients, which maximizes the overall health benefit subject to time and budget constraints. We then relate it back to how optimization is relevant in health services research for addressing present day challenges. We also explain how these mathematical optimization methods relate to simulation methods, to standard health economic analysis techniques, and to the emergent fields of analytics and machine learning. Copyright © 2017 International Society for Pharmacoeconomics and Outcomes Research (ISPOR). Published by Elsevier Inc. All rights reserved.

Advanced methods of structural and trajectory analysis for transport aircraft

NASA Technical Reports Server (NTRS)

Ardema, Mark D.

1995-01-01

This report summarizes the efforts in two areas: (1) development of advanced methods of structural weight estimation, and (2) development of advanced methods of trajectory optimization. The majority of the effort was spent in the structural weight area. A draft of 'Analytical Fuselage and Wing Weight Estimation of Transport Aircraft', resulting from this research, is included as an appendix.

Analytical method development for the determination of emerging contaminants in water using supercritical-fluid chromatography coupled with diode-array detection.

PubMed

Del Carmen Salvatierra-Stamp, Vilma; Ceballos-Magaña, Silvia G; Gonzalez, Jorge; Ibarra-Galván, Valentin; Muñiz-Valencia, Roberto

2015-05-01

An analytical method using supercritical-fluid chromatography coupled with diode-array detection for the determination of seven emerging contaminants-two pharmaceuticals (carbamazepine and glyburide), three endocrine disruptors (17α-ethinyl estradiol, bisphenol A, and 17β-estradiol), one bactericide (triclosan), and one pesticide (diuron)-was developed and validated. These contaminants were chosen because of their frequency of use and their toxic effects on both humans and the environment. The optimized chromatographic separation on a Viridis BEH 2-EP column achieved baseline resolution for all compounds in less than 10 min. This separation was applied to environmental water samples after sample preparation. The optimized sample treatment involved a preconcentration step by means of solid-phase extraction using C18-OH cartridges. The proposed method was validated, finding recoveries higher than 94 % and limits of detection and limits of quantification in the range of 0.10-1.59 μg L(-1) and 0.31-4.83 μg L(-1), respectively. Method validation established the proposed method to be selective, linear, accurate, and precise. Finally, the method was successfully applied to environmental water samples.

Interplanetary Program to Optimize Simulated Trajectories (IPOST). Volume 2: Analytic manual

NASA Technical Reports Server (NTRS)

Hong, P. E.; Kent, P. D.; Olson, D. W.; Vallado, C. A.

1992-01-01

The Interplanetary Program to Optimize Space Trajectories (IPOST) is intended to support many analysis phases, from early interplanetary feasibility studies through spacecraft development and operations. The IPOST output provides information for sizing and understanding mission impacts related to propulsion, guidance, communications, sensor/actuators, payload, and other dynamic and geometric environments. IPOST models three degree of freedom trajectory events, such as launch/ascent, orbital coast, propulsive maneuvering (impulsive and finite burn), gravity assist, and atmospheric entry. Trajectory propagation is performed using a choice of Cowell, Encke, Multiconic, Onestep, or Conic methods. The user identifies a desired sequence of trajectory events, and selects which parameters are independent (controls) and dependent (targets), as well as other constraints and the cost function. Targeting and optimization is performed using the Stanford NPSOL algorithm. IPOST structure allows subproblems within a master optimization problem to aid in the general constrained parameter optimization solution. An alternate optimization method uses implicit simulation and collocation techniques.

Symmetric tridiagonal structure preserving finite element model updating problem for the quadratic model

NASA Astrophysics Data System (ADS)

Rakshit, Suman; Khare, Swanand R.; Datta, Biswa Nath

2018-07-01

One of the most important yet difficult aspect of the Finite Element Model Updating Problem is to preserve the finite element inherited structures in the updated model. Finite element matrices are in general symmetric, positive definite (or semi-definite) and banded (tridiagonal, diagonal, penta-diagonal, etc.). Though a large number of papers have been published in recent years on various aspects of solutions of this problem, papers dealing with structure preservation almost do not exist. A novel optimization based approach that preserves the symmetric tridiagonal structures of the stiffness and damping matrices is proposed in this paper. An analytical expression for the global minimum solution of the associated optimization problem along with the results of numerical experiments obtained by both the analytical expressions and by an appropriate numerical optimization algorithm are presented. The results of numerical experiments support the validity of the proposed method.

Responding to Harmful Algal Blooms: Treatment Optimization

EPA Science Inventory

This presentation discusses: (1) analytical methods for toxins and cyanobacteria within the context of monitoring a treatment process, (2) toxin and cell removal capacities for common drinking water treatment processes, (3) issues to consider when evaluating a treatment facility...

Modern Optimization Methods in Minimum Weight Design of Elastic Annular Rotating Disk with Variable Thickness

NASA Astrophysics Data System (ADS)

Jafari, S.; Hojjati, M. H.

2011-12-01

Rotating disks work mostly at high angular velocity and this results a large centrifugal force and consequently induce large stresses and deformations. Minimizing weight of such disks yields to benefits such as low dead weights and lower costs. This paper aims at finding an optimal disk thickness profile for minimum weight design using the simulated annealing (SA) and particle swarm optimization (PSO) as two modern optimization techniques. In using semi-analytical the radial domain of the disk is divided into some virtual sub-domains as rings where the weight of each rings must be minimized. Inequality constrain equation used in optimization is to make sure that maximum von Mises stress is always less than yielding strength of the material of the disk and rotating disk does not fail. The results show that the minimum weight obtained for all two methods is almost identical. The PSO method gives a profile with slightly less weight (6.9% less than SA) while the implementation of both PSO and SA methods are easy and provide more flexibility compared with classical methods.

Consensus Classification Using Non-Optimized Classifiers.

PubMed

Brownfield, Brett; Lemos, Tony; Kalivas, John H

2018-04-03

Classifying samples into categories is a common problem in analytical chemistry and other fields. Classification is usually based on only one method, but numerous classifiers are available with some being complex, such as neural networks, and others are simple, such as k nearest neighbors. Regardless, most classification schemes require optimization of one or more tuning parameters for best classification accuracy, sensitivity, and specificity. A process not requiring exact selection of tuning parameter values would be useful. To improve classification, several ensemble approaches have been used in past work to combine classification results from multiple optimized single classifiers. The collection of classifications for a particular sample are then combined by a fusion process such as majority vote to form the final classification. Presented in this Article is a method to classify a sample by combining multiple classification methods without specifically classifying the sample by each method, that is, the classification methods are not optimized. The approach is demonstrated on three analytical data sets. The first is a beer authentication set with samples measured on five instruments, allowing fusion of multiple instruments by three ways. The second data set is composed of textile samples from three classes based on Raman spectra. This data set is used to demonstrate the ability to classify simultaneously with different data preprocessing strategies, thereby reducing the need to determine the ideal preprocessing method, a common prerequisite for accurate classification. The third data set contains three wine cultivars for three classes measured at 13 unique chemical and physical variables. In all cases, fusion of nonoptimized classifiers improves classification. Also presented are atypical uses of Procrustes analysis and extended inverted signal correction (EISC) for distinguishing sample similarities to respective classes.

Optimization and single-laboratory validation of a method for the determination of flavonolignans in milk thistle seeds by high-performance liquid chromatography with ultraviolet detection.

PubMed

Mudge, Elizabeth; Paley, Lori; Schieber, Andreas; Brown, Paula N

2015-10-01

Seeds of milk thistle, Silybum marianum (L.) Gaertn., are used for treatment and prevention of liver disorders and were identified as a high priority ingredient requiring a validated analytical method. An AOAC International expert panel reviewed existing methods and made recommendations concerning method optimization prior to validation. A series of extraction and separation studies were undertaken on the selected method for determining flavonolignans from milk thistle seeds and finished products to address the review panel recommendations. Once optimized, a single-laboratory validation study was conducted. The method was assessed for repeatability, accuracy, selectivity, LOD, LOQ, analyte stability, and linearity. Flavonolignan content ranged from 1.40 to 52.86% in raw materials and dry finished products and ranged from 36.16 to 1570.7 μg/mL in liquid tinctures. Repeatability for the individual flavonolignans in raw materials and finished products ranged from 1.03 to 9.88% RSDr, with HorRat values between 0.21 and 1.55. Calibration curves for all flavonolignan concentrations had correlation coefficients of >99.8%. The LODs for the flavonolignans ranged from 0.20 to 0.48 μg/mL at 288 nm. Based on the results of this single-laboratory validation, this method is suitable for the quantitation of the six major flavonolignans in milk thistle raw materials and finished products, as well as multicomponent products containing dandelion, schizandra berry, and artichoke extracts. It is recommended that this method be adopted as First Action Official Method status by AOAC International.

Optimal guidance law development for an advanced launch system

NASA Technical Reports Server (NTRS)

Calise, Anthony J.; Leung, Martin S. K.

1995-01-01

The objective of this research effort was to develop a real-time guidance approach for launch vehicles ascent to orbit injection. Various analytical approaches combined with a variety of model order and model complexity reduction have been investigated. Singular perturbation methods were first attempted and found to be unsatisfactory. The second approach based on regular perturbation analysis was subsequently investigated. It also fails because the aerodynamic effects (ignored in the zero order solution) are too large to be treated as perturbations. Therefore, the study demonstrates that perturbation methods alone (both regular and singular perturbations) are inadequate for use in developing a guidance algorithm for the atmospheric flight phase of a launch vehicle. During a second phase of the research effort, a hybrid analytic/numerical approach was developed and evaluated. The approach combines the numerical methods of collocation and the analytical method of regular perturbations. The concept of choosing intelligent interpolating functions is also introduced. Regular perturbation analysis allows the use of a crude representation for the collocation solution, and intelligent interpolating functions further reduce the number of elements without sacrificing the approximation accuracy. As a result, the combined method forms a powerful tool for solving real-time optimal control problems. Details of the approach are illustrated in a fourth order nonlinear example. The hybrid approach is then applied to the launch vehicle problem. The collocation solution is derived from a bilinear tangent steering law, and results in a guidance solution for the entire flight regime that includes both atmospheric and exoatmospheric flight phases.

Constrained Multi-Level Algorithm for Trajectory Optimization

NASA Astrophysics Data System (ADS)

Adimurthy, V.; Tandon, S. R.; Jessy, Antony; Kumar, C. Ravi

The emphasis on low cost access to space inspired many recent developments in the methodology of trajectory optimization. Ref.1 uses a spectral patching method for optimization, where global orthogonal polynomials are used to describe the dynamical constraints. A two-tier approach of optimization is used in Ref.2 for a missile mid-course trajectory optimization. A hybrid analytical/numerical approach is described in Ref.3, where an initial analytical vacuum solution is taken and gradually atmospheric effects are introduced. Ref.4 emphasizes the fact that the nonlinear constraints which occur in the initial and middle portions of the trajectory behave very nonlinearly with respect the variables making the optimization very difficult to solve in the direct and indirect shooting methods. The problem is further made complex when different phases of the trajectory have different objectives of optimization and also have different path constraints. Such problems can be effectively addressed by multi-level optimization. In the multi-level methods reported so far, optimization is first done in identified sub-level problems, where some coordination variables are kept fixed for global iteration. After all the sub optimizations are completed, higher-level optimization iteration with all the coordination and main variables is done. This is followed by further sub system optimizations with new coordination variables. This process is continued until convergence. In this paper we use a multi-level constrained optimization algorithm which avoids the repeated local sub system optimizations and which also removes the problem of non-linear sensitivity inherent in the single step approaches. Fall-zone constraints, structural load constraints and thermal constraints are considered. In this algorithm, there is only a single multi-level sequence of state and multiplier updates in a framework of an augmented Lagrangian. Han Tapia multiplier updates are used in view of their special role in diagonalised methods, being the only single update with quadratic convergence. For a single level, the diagonalised multiplier method (DMM) is described in Ref.5. The main advantage of the two-level analogue of the DMM approach is that it avoids the inner loop optimizations required in the other methods. The scheme also introduces a gradient change measure to reduce the computational time needed to calculate the gradients. It is demonstrated that the new multi-level scheme leads to a robust procedure to handle the sensitivity of the constraints, and the multiple objectives of different trajectory phases. Ref. 1. Fahroo, F and Ross, M., " A Spectral Patching Method for Direct Trajectory Optimization" The Journal of the Astronautical Sciences, Vol.48, 2000, pp.269-286 Ref. 2. Phililps, C.A. and Drake, J.C., "Trajectory Optimization for a Missile using a Multitier Approach" Journal of Spacecraft and Rockets, Vol.37, 2000, pp.663-669 Ref. 3. Gath, P.F., and Calise, A.J., " Optimization of Launch Vehicle Ascent Trajectories with Path Constraints and Coast Arcs", Journal of Guidance, Control, and Dynamics, Vol. 24, 2001, pp.296-304 Ref. 4. Betts, J.T., " Survey of Numerical Methods for Trajectory Optimization", Journal of Guidance, Control, and Dynamics, Vol.21, 1998, pp. 193-207 Ref. 5. Adimurthy, V., " Launch Vehicle Trajectory Optimization", Acta Astronautica, Vol.15, 1987, pp.845-850.

Orbital-optimized MP2.5 and its analytic gradients: Approaching CCSD(T) quality for noncovalent interactions

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

Bozkaya, Uğur, E-mail: ugur.bozkaya@atauni.edu.tr; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332; Sherrill, C. David

2014-11-28

Orbital-optimized MP2.5 [or simply “optimized MP2.5,” OMP2.5, for short] and its analytic energy gradients are presented. The cost of the presented method is as much as that of coupled-cluster singles and doubles (CCSD) [O(N{sup 6}) scaling] for energy computations. However, for analytic gradient computations the OMP2.5 method is only half as expensive as CCSD because there is no need to solve λ{sub 2}-amplitude equations for OMP2.5. The performance of the OMP2.5 method is compared with that of the standard second-order Møller–Plesset perturbation theory (MP2), MP2.5, CCSD, and coupled-cluster singles and doubles with perturbative triples (CCSD(T)) methods for equilibrium geometries, hydrogenmore » transfer reactions between radicals, and noncovalent interactions. For bond lengths of both closed and open-shell molecules, the OMP2.5 method improves upon MP2.5 and CCSD by 38%–43% and 31%–28%, respectively, with Dunning's cc-pCVQZ basis set. For complete basis set (CBS) predictions of hydrogen transfer reaction energies, the OMP2.5 method exhibits a substantially better performance than MP2.5, providing a mean absolute error of 1.1 kcal mol{sup −1}, which is more than 10 times lower than that of MP2.5 (11.8 kcal mol{sup −1}), and comparing to MP2 (14.6 kcal mol{sup −1}) there is a more than 12-fold reduction in errors. For noncovalent interaction energies (at CBS limits), the OMP2.5 method maintains the very good performance of MP2.5 for closed-shell systems, and for open-shell systems it significantly outperforms MP2.5 and CCSD, and approaches CCSD(T) quality. The MP2.5 errors decrease by a factor of 5 when the optimized orbitals are used for open-shell noncovalent interactions, and comparing to CCSD there is a more than 3-fold reduction in errors. Overall, the present application results indicate that the OMP2.5 method is very promising for open-shell noncovalent interactions and other chemical systems with difficult electronic structures.« less

Analytical sizing methods for behind-the-meter battery storage

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

Wu, Di; Kintner-Meyer, Michael; Yang, Tao

In behind-the-meter application, battery storage system (BSS) is utilized to reduce a commercial or industrial customer’s payment for electricity use, including energy charge and demand charge. The potential value of BSS in payment reduction and the most economic size can be determined by formulating and solving standard mathematical programming problems. In this method, users input system information such as load profiles, energy/demand charge rates, and battery characteristics to construct a standard programming problem that typically involve a large number of constraints and decision variables. Such a large scale programming problem is then solved by optimization solvers to obtain numerical solutions.more » Such a method cannot directly link the obtained optimal battery sizes to input parameters and requires case-by-case analysis. In this paper, we present an objective quantitative analysis of costs and benefits of customer-side energy storage, and thereby identify key factors that affect battery sizing. Based on the analysis, we then develop simple but effective guidelines that can be used to determine the most cost-effective battery size or guide utility rate design for stimulating energy storage development. The proposed analytical sizing methods are innovative, and offer engineering insights on how the optimal battery size varies with system characteristics. We illustrate the proposed methods using practical building load profile and utility rate. The obtained results are compared with the ones using mathematical programming based methods for validation.« less

The Analytic Methods of Operations Research

DTIC Science & Technology

1977-01-01

stock market behavior (Fama, 1970), but few other applications . A 2*1 - --- 41 12. QUEUEING THEORY The study of congestion in service...Behavior," by T. von Neumann and 0. MHrgenstern, and an esoteric j - 2 paperbrtk by Charnes. Cooper, and Henderson on the optimal mixing of peanuKs and...2nd-order conditions, then i X is also globally optimal . This enables one to use local exploration to lead to the global

Analytical and numerical analysis of inverse optimization problems: conditions of uniqueness and computational methods

PubMed Central

Zatsiorsky, Vladimir M.

2011-01-01

One of the key problems of motor control is the redundancy problem, in particular how the central nervous system (CNS) chooses an action out of infinitely many possible. A promising way to address this question is to assume that the choice is made based on optimization of a certain cost function. A number of cost functions have been proposed in the literature to explain performance in different motor tasks: from force sharing in grasping to path planning in walking. However, the problem of uniqueness of the cost function(s) was not addressed until recently. In this article, we analyze two methods of finding additive cost functions in inverse optimization problems with linear constraints, so-called linear-additive inverse optimization problems. These methods are based on the Uniqueness Theorem for inverse optimization problems that we proved recently (Terekhov et al., J Math Biol 61(3):423–453, 2010). Using synthetic data, we show that both methods allow for determining the cost function. We analyze the influence of noise on the both methods. Finally, we show how a violation of the conditions of the Uniqueness Theorem may lead to incorrect solutions of the inverse optimization problem. PMID:21311907

Reliability-based structural optimization: A proposed analytical-experimental study

NASA Technical Reports Server (NTRS)

Stroud, W. Jefferson; Nikolaidis, Efstratios

1993-01-01

An analytical and experimental study for assessing the potential of reliability-based structural optimization is proposed and described. In the study, competing designs obtained by deterministic and reliability-based optimization are compared. The experimental portion of the study is practical because the structure selected is a modular, actively and passively controlled truss that consists of many identical members, and because the competing designs are compared in terms of their dynamic performance and are not destroyed if failure occurs. The analytical portion of this study is illustrated on a 10-bar truss example. In the illustrative example, it is shown that reliability-based optimization can yield a design that is superior to an alternative design obtained by deterministic optimization. These analytical results provide motivation for the proposed study, which is underway.

Immunoanalysis Methods for the Detection of Dioxins and Related Chemicals

PubMed Central

Tian, Wenjing; Xie, Heidi Qunhui; Fu, Hualing; Pei, Xinhui; Zhao, Bin

2012-01-01

With the development of biotechnology, approaches based on antibodies, such as enzyme-linked immunosorbent assay (ELISA), active aryl hydrocarbon immunoassay (Ah-I) and other multi-analyte immunoassays, have been utilized as alternatives to the conventional techniques based on gas chromatography and mass spectroscopy for the analysis of dioxin and dioxin-like compounds in environmental and biological samples. These screening methods have been verified as rapid, simple and cost-effective. This paper provides an overview on the development and application of antibody-based approaches, such as ELISA, Ah-I, and multi-analyte immunoassays, covering the sample extraction and cleanup, antigen design, antibody preparation and immunoanalysis. However, in order to meet the requirements for on-site fast detection and relative quantification of dioxins in the environment, further optimization is needed to make these immuno-analytical methods more sensitive and easy to use. PMID:23443395

A rapid method for optimization of the rocket propulsion system for single-stage-to-orbit vehicles

NASA Technical Reports Server (NTRS)

Eldred, C. H.; Gordon, S. V.

1976-01-01

A rapid analytical method for the optimization of rocket propulsion systems is presented for a vertical take-off, horizontal landing, single-stage-to-orbit launch vehicle. This method utilizes trade-offs between propulsion characteristics affecting flight performance and engine system mass. The performance results from a point-mass trajectory optimization program are combined with a linearized sizing program to establish vehicle sizing trends caused by propulsion system variations. The linearized sizing technique was developed for the class of vehicle systems studied herein. The specific examples treated are the optimization of nozzle expansion ratio and lift-off thrust-to-weight ratio to achieve either minimum gross mass or minimum dry mass. Assumed propulsion system characteristics are high chamber pressure, liquid oxygen and liquid hydrogen propellants, conventional bell nozzles, and the same fixed nozzle expansion ratio for all engines on a vehicle.

Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory

NASA Astrophysics Data System (ADS)

Bozkaya, Uǧur

2013-09-01

Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory (OMP3) [U. Bozkaya, J. Chem. Phys. 135, 224103 (2011)], 10.1063/1.3665134 are presented. The OMP3 method is applied to problematic chemical systems with challenging electronic structures. The performance of the OMP3 method is compared with those of canonical second-order Møller-Plesset perturbation theory (MP2), third-order Møller-Plesset perturbation theory (MP3), coupled-cluster singles and doubles (CCSD), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] for investigating equilibrium geometries, vibrational frequencies, and open-shell reaction energies. For bond lengths, the performance of OMP3 is in between those of MP3 and CCSD. For harmonic vibrational frequencies, the OMP3 method significantly eliminates the singularities arising from the abnormal response contributions observed for MP3 in case of symmetry-breaking problems, and provides noticeably improved vibrational frequencies for open-shell molecules. For open-shell reaction energies, OMP3 exhibits a better performance than MP3 and CCSD as in case of barrier heights and radical stabilization energies. As discussed in previous studies, the OMP3 method is several times faster than CCSD in energy computations. Further, in analytic gradient computations for the CCSD method one needs to solve λ-amplitude equations, however for OMP3 one does not since λ _{ab}^{ij(1)} = t_{ij}^{ab(1)} and λ _{ab}^{ij(2)} = t_{ij}^{ab(2)}. Additionally, one needs to solve orbital Z-vector equations for CCSD, but for OMP3 orbital response contributions are zero owing to the stationary property of OMP3. Overall, for analytic gradient computations the OMP3 method is several times less expensive than CCSD (roughly ˜4-6 times). Considering the balance of computational cost and accuracy we conclude that the OMP3 method emerges as a very useful tool for the study of electronically challenging chemical systems.

Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory.

PubMed

Bozkaya, Uğur

2013-09-14

Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory (OMP3) [U. Bozkaya, J. Chem. Phys. 135, 224103 (2011)] are presented. The OMP3 method is applied to problematic chemical systems with challenging electronic structures. The performance of the OMP3 method is compared with those of canonical second-order Møller-Plesset perturbation theory (MP2), third-order Møller-Plesset perturbation theory (MP3), coupled-cluster singles and doubles (CCSD), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] for investigating equilibrium geometries, vibrational frequencies, and open-shell reaction energies. For bond lengths, the performance of OMP3 is in between those of MP3 and CCSD. For harmonic vibrational frequencies, the OMP3 method significantly eliminates the singularities arising from the abnormal response contributions observed for MP3 in case of symmetry-breaking problems, and provides noticeably improved vibrational frequencies for open-shell molecules. For open-shell reaction energies, OMP3 exhibits a better performance than MP3 and CCSD as in case of barrier heights and radical stabilization energies. As discussed in previous studies, the OMP3 method is several times faster than CCSD in energy computations. Further, in analytic gradient computations for the CCSD method one needs to solve λ-amplitude equations, however for OMP3 one does not since λ(ab)(ij(1))=t(ij)(ab(1)) and λ(ab)(ij(2))=t(ij)(ab(2)). Additionally, one needs to solve orbital Z-vector equations for CCSD, but for OMP3 orbital response contributions are zero owing to the stationary property of OMP3. Overall, for analytic gradient computations the OMP3 method is several times less expensive than CCSD (roughly ~4-6 times). Considering the balance of computational cost and accuracy we conclude that the OMP3 method emerges as a very useful tool for the study of electronically challenging chemical systems.

Data analytics and optimization of an ice-based energy storage system for commercial buildings

DOE PAGES

Luo, Na; Hong, Tianzhen; Li, Hui; ...

2017-07-25

Ice-based thermal energy storage (TES) systems can shift peak cooling demand and reduce operational energy costs (with time-of-use rates) in commercial buildings. The accurate prediction of the cooling load, and the optimal control strategy for managing the charging and discharging of a TES system, are two critical elements to improving system performance and achieving energy cost savings. This study utilizes data-driven analytics and modeling to holistically understand the operation of an ice–based TES system in a shopping mall, calculating the system’s performance using actual measured data from installed meters and sensors. Results show that there is significant savings potential whenmore » the current operating strategy is improved by appropriately scheduling the operation of each piece of equipment of the TES system, as well as by determining the amount of charging and discharging for each day. A novel optimal control strategy, determined by an optimization algorithm of Sequential Quadratic Programming, was developed to minimize the TES system’s operating costs. Three heuristic strategies were also investigated for comparison with our proposed strategy, and the results demonstrate the superiority of our method to the heuristic strategies in terms of total energy cost savings. Specifically, the optimal strategy yields energy costs of up to 11.3% per day and 9.3% per month compared with current operational strategies. A one-day-ahead hourly load prediction was also developed using machine learning algorithms, which facilitates the adoption of the developed data analytics and optimization of the control strategy in a real TES system operation.« less

Data analytics and optimization of an ice-based energy storage system for commercial buildings

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

Luo, Na; Hong, Tianzhen; Li, Hui

Ice-based thermal energy storage (TES) systems can shift peak cooling demand and reduce operational energy costs (with time-of-use rates) in commercial buildings. The accurate prediction of the cooling load, and the optimal control strategy for managing the charging and discharging of a TES system, are two critical elements to improving system performance and achieving energy cost savings. This study utilizes data-driven analytics and modeling to holistically understand the operation of an ice–based TES system in a shopping mall, calculating the system’s performance using actual measured data from installed meters and sensors. Results show that there is significant savings potential whenmore » the current operating strategy is improved by appropriately scheduling the operation of each piece of equipment of the TES system, as well as by determining the amount of charging and discharging for each day. A novel optimal control strategy, determined by an optimization algorithm of Sequential Quadratic Programming, was developed to minimize the TES system’s operating costs. Three heuristic strategies were also investigated for comparison with our proposed strategy, and the results demonstrate the superiority of our method to the heuristic strategies in terms of total energy cost savings. Specifically, the optimal strategy yields energy costs of up to 11.3% per day and 9.3% per month compared with current operational strategies. A one-day-ahead hourly load prediction was also developed using machine learning algorithms, which facilitates the adoption of the developed data analytics and optimization of the control strategy in a real TES system operation.« less

Screen-printed electrode-based electrochemical detector coupled with in-situ ionic-liquid-assisted dispersive liquid-liquid microextraction for determination of 2,4,6-trinitrotoluene.

PubMed

Fernández, Elena; Vidal, Lorena; Iniesta, Jesús; Metters, Jonathan P; Banks, Craig E; Canals, Antonio

2014-03-01

A novel method is reported, whereby screen-printed electrodes (SPELs) are combined with dispersive liquid-liquid microextraction. In-situ ionic liquid (IL) formation was used as an extractant phase in the microextraction technique and proved to be a simple, fast and inexpensive analytical method. This approach uses miniaturized systems both in sample preparation and in the detection stage, helping to develop environmentally friendly analytical methods and portable devices to enable rapid and onsite measurement. The microextraction method is based on a simple metathesis reaction, in which a water-immiscible IL (1-hexyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide, [Hmim][NTf2]) is formed from a water-miscible IL (1-hexyl-3-methylimidazolium chloride, [Hmim][Cl]) and an ion-exchange reagent (lithium bis[(trifluoromethyl)sulfonyl]imide, LiNTf2) in sample solutions. The explosive 2,4,6-trinitrotoluene (TNT) was used as a model analyte to develop the method. The electrochemical behavior of TNT in [Hmim][NTf2] has been studied in SPELs. The extraction method was first optimized by use of a two-step multivariate optimization strategy, using Plackett-Burman and central composite designs. The method was then evaluated under optimum conditions and a good level of linearity was obtained, with a correlation coefficient of 0.9990. Limits of detection and quantification were 7 μg L(-1) and 9 μg L(-1), respectively. The repeatability of the proposed method was evaluated at two different spiking levels (20 and 50 μg L(-1)), and coefficients of variation of 7 % and 5 % (n = 5) were obtained. Tap water and industrial wastewater were selected as real-world water samples to assess the applicability of the method.

Dynamic Network Selection for Multicast Services in Wireless Cooperative Networks

NASA Astrophysics Data System (ADS)

Chen, Liang; Jin, Le; He, Feng; Cheng, Hanwen; Wu, Lenan

In next generation mobile multimedia communications, different wireless access networks are expected to cooperate. However, it is a challenging task to choose an optimal transmission path in this scenario. This paper focuses on the problem of selecting the optimal access network for multicast services in the cooperative mobile and broadcasting networks. An algorithm is proposed, which considers multiple decision factors and multiple optimization objectives. An analytic hierarchy process (AHP) method is applied to schedule the service queue and an artificial neural network (ANN) is used to improve the flexibility of the algorithm. Simulation results show that by applying the AHP method, a group of weight ratios can be obtained to improve the performance of multiple objectives. And ANN method is effective to adaptively adjust weight ratios when users' new waiting threshold is generated.

Reversed-phase single drop microextraction followed by high-performance liquid chromatography with fluorescence detection for the quantification of synthetic phenolic antioxidants in edible oil samples.

PubMed

Farajmand, Bahman; Esteki, Mahnaz; Koohpour, Elham; Salmani, Vahid

2017-04-01

The reversed-phase mode of single drop microextraction has been used as a preparation method for the extraction of some phenolic antioxidants from edible oil samples. Butylated hydroxyl anisole, tert-butylhydroquinone and butylated hydroxytoluene were employed as target compounds for this study. High-performance liquid chromatography followed by fluorescence detection was applied for final determination of target compounds. The most interesting feature of this study is the application of a disposable insulin syringe with some modification for microextraction procedure that efficiently improved the volume and stability of the solvent microdrop. Different parameters such as the type and volume of solvent, sample stirring rate, extraction temperature, and time were investigated and optimized. Analytical performances of the method were evaluated under optimized conditions. Under the optimal conditions, relative standard deviations were between 4.4 and 10.2%. Linear dynamic ranges were 20-10 000 to 2-1000 μg/g (depending on the analytes). Detection limits were 5-670 ng/g. Finally, the proposed method was successfully used for quantification of the antioxidants in some edible oil samples prepared from market. Relative recoveries were achieved from 88 to 111%. The proposed method had a simplicity of operation, low cost, and successful application for real samples. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Integrated analysis and design of thick composite structures for optimal passive damping characteristics

NASA Technical Reports Server (NTRS)

Saravanos, D. A.

1993-01-01

The development of novel composite mechanics for the analysis of damping in composite laminates and structures and the more significant results of this effort are summarized. Laminate mechanics based on piecewise continuous in-plane displacement fields are described that can represent both intralaminar stresses and interlaminar shear stresses and the associated effects on the stiffness and damping characteristics of a composite laminate. Among other features, the mechanics can accurately model the static and damped dynamic response of either thin or thick composite laminates, as well as, specialty laminates with embedded compliant damping layers. The discrete laminate damping theory is further incorporated into structural analysis methods. In this context, an exact semi-analytical method for the simulation of the damped dynamic response of composite plates was developed. A finite element based method and a specialty four-node plate element were also developed for the analysis of composite structures of variable shape and boundary conditions. Numerous evaluations and applications demonstrate the quality and superiority of the mechanics in predicting the damped dynamic characteristics of composite structures. Finally, additional development was focused on the development of optimal tailoring methods for the design of thick composite structures based on the developed analytical capability. Applications on composite plates illustrated the influence of composite mechanics in the optimal design of composites and the potential for significant deviations in the resultant designs when more simplified (classical) laminate theories are used.

Singular perturbation analysis of AOTV-related trajectory optimization problems

NASA Technical Reports Server (NTRS)

Calise, Anthony J.; Bae, Gyoung H.

1990-01-01

The problem of real time guidance and optimal control of Aeroassisted Orbit Transfer Vehicles (AOTV's) was addressed using singular perturbation theory as an underlying method of analysis. Trajectories were optimized with the objective of minimum energy expenditure in the atmospheric phase of the maneuver. Two major problem areas were addressed: optimal reentry, and synergetic plane change with aeroglide. For the reentry problem, several reduced order models were analyzed with the objective of optimal changes in heading with minimum energy loss. It was demonstrated that a further model order reduction to a single state model is possible through the application of singular perturbation theory. The optimal solution for the reduced problem defines an optimal altitude profile dependent on the current energy level of the vehicle. A separate boundary layer analysis is used to account for altitude and flight path angle dynamics, and to obtain lift and bank angle control solutions. By considering alternative approximations to solve the boundary layer problem, three guidance laws were derived, each having an analytic feedback form. The guidance laws were evaluated using a Maneuvering Reentry Research Vehicle model and all three laws were found to be near optimal. For the problem of synergetic plane change with aeroglide, a difficult terminal boundary layer control problem arises which to date is found to be analytically intractable. Thus a predictive/corrective solution was developed to satisfy the terminal constraints on altitude and flight path angle. A composite guidance solution was obtained by combining the optimal reentry solution with the predictive/corrective guidance method. Numerical comparisons with the corresponding optimal trajectory solutions show that the resulting performance is very close to optimal. An attempt was made to obtain numerically optimized trajectories for the case where heating rate is constrained. A first order state variable inequality constraint was imposed on the full order AOTV point mass equations of motion, using a simple aerodynamic heating rate model.

Ruggedness testing and validation of a practical analytical method for > 100 veterinary drug residues in bovine muscle by ultrahigh performance liquid chromatography – tandem mass spectrometry

USDA-ARS?s Scientific Manuscript database

In this study, optimization, extension, and validation of a streamlined, qualitative and quantitative multiclass, multiresidue method was conducted to monitor great than100 veterinary drug residues in meat using ultrahigh-performance liquid chromatography – tandem mass spectrometry (UHPLC-MS/MS). I...

Analytical method development of nifedipine and its degradants binary mixture using high performance liquid chromatography through a quality by design approach

NASA Astrophysics Data System (ADS)

Choiri, S.; Ainurofiq, A.; Ratri, R.; Zulmi, M. U.

2018-03-01

Nifedipin (NIF) is a photo-labile drug that easily degrades when it exposures a sunlight. This research aimed to develop of an analytical method using a high-performance liquid chromatography and implemented a quality by design approach to obtain effective, efficient, and validated analytical methods of NIF and its degradants. A 22 full factorial design approach with a curvature as a center point was applied to optimize of the analytical condition of NIF and its degradants. Mobile phase composition (MPC) and flow rate (FR) as factors determined on the system suitability parameters. The selected condition was validated by cross-validation using a leave one out technique. Alteration of MPC affected on time retention significantly. Furthermore, an increase of FR reduced the tailing factor. In addition, the interaction of both factors affected on an increase of the theoretical plates and resolution of NIF and its degradants. The selected analytical condition of NIF and its degradants has been validated at range 1 – 16 µg/mL that had good linearity, precision, accuration and efficient due to an analysis time within 10 min.

Optimal Futility Interim Design: A Predictive Probability of Success Approach with Time-to-Event Endpoint.

PubMed

Tang, Zhongwen

2015-01-01

An analytical way to compute predictive probability of success (PPOS) together with credible interval at interim analysis (IA) is developed for big clinical trials with time-to-event endpoints. The method takes account of the fixed data up to IA, the amount of uncertainty in future data, and uncertainty about parameters. Predictive power is a special type of PPOS. The result is confirmed by simulation. An optimal design is proposed by finding optimal combination of analysis time and futility cutoff based on some PPOS criteria.

Spin bearing retainer design optimization

NASA Technical Reports Server (NTRS)

Boesiger, Edward A.; Warner, Mark H.

1991-01-01

The dynamics behavior of spin bearings for momentum wheels (control-moment gyroscope, reaction wheel assembly) is critical to satellite stability and life. Repeated bearing retainer instabilities hasten lubricant deterioration and can lead to premature bearing failure and/or unacceptable vibration. These instabilities are typically distinguished by increases in torque, temperature, audible noise, and vibration induced by increases into the bearing cartridge. Ball retainer design can be optimized to minimize these occurrences. A retainer was designed using a previously successful smaller retainer as an example. Analytical methods were then employed to predict its behavior and optimize its configuration.

Multivariate Approaches for Simultaneous Determination of Avanafil and Dapoxetine by UV Chemometrics and HPLC-QbD in Binary Mixtures and Pharmaceutical Product.

PubMed

2016-04-07

Multivariate UV-spectrophotometric methods and Quality by Design (QbD) HPLC are described for concurrent estimation of avanafil (AV) and dapoxetine (DP) in the binary mixture and in the dosage form. Chemometric methods have been developed, including classical least-squares, principal component regression, partial least-squares, and multiway partial least-squares. Analytical figures of merit, such as sensitivity, selectivity, analytical sensitivity, LOD, and LOQ were determined. QbD consists of three steps, starting with the screening approach to determine the critical process parameter and response variables. This is followed by understanding of factors and levels, and lastly the application of a Box-Behnken design containing four critical factors that affect the method. From an Ishikawa diagram and a risk assessment tool, four main factors were selected for optimization. Design optimization, statistical calculation, and final-condition optimization of all the reactions were Carried out. Twenty-five experiments were done, and a quadratic model was used for all response variables. Desirability plot, surface plot, design space, and three-dimensional plots were calculated. In the optimized condition, HPLC separation was achieved on Phenomenex Gemini C18 column (250 × 4.6 mm, 5 μm) using acetonitrile-buffer (ammonium acetate buffer at pH 3.7 with acetic acid) as a mobile phase at flow rate of 0.7 mL/min. Quantification was done at 239 nm, and temperature was set at 20°C. The developed methods were validated and successfully applied for simultaneous determination of AV and DP in the dosage form.

Determination of glucosinolates in rapeseed and Thlaspi caerulescens plants by liquid chromatography-atmospheric pressure chemical ionization mass spectrometry.

PubMed

Tolrà, R P; Alonso, R; Poschenrieder, C; Barceló, D; Barceló, J

2000-08-11

Liquid chromatography-atmospheric pressure chemical ionization mass spectrometry was used to identify glucosinolates in plant extracts. Optimization of the analytical conditions and the determination of the method detection limit was performed using commercial 2-propenylglucosinolate (sinigrin). Optimal values for the following parameters were determined: nebulization pressure, gas temperature, flux of drying gas, capillar voltage, corona current and fragmentor conditions. The method detection limit for sinigrin was 2.85 ng. For validation of the method the glucosinolates in reference material (rapeseed) from the Community Bureau of Reference Materials (BCR) were analyzed. The method was applied for the determination of glucosinolates in Thlaspi caerulescens plants.

Trajectories for High Specific Impulse High Specific Power Deep Space Exploration

NASA Technical Reports Server (NTRS)

Polsgrove, T.; Adams, R. B.; Brady, Hugh J. (Technical Monitor)

2002-01-01

Preliminary results are presented for two methods to approximate the mission performance of high specific impulse high specific power vehicles. The first method is based on an analytical approximation derived by Williams and Shepherd and can be used to approximate mission performance to outer planets and interstellar space. The second method is based on a parametric analysis of trajectories created using the well known trajectory optimization code, VARITOP. This parametric analysis allows the reader to approximate payload ratios and optimal power requirements for both one-way and round-trip missions. While this second method only addresses missions to and from Jupiter, future work will encompass all of the outer planet destinations and some interstellar precursor missions.

Rapid Method Development in Hydrophilic Interaction Liquid Chromatography for Pharmaceutical Analysis Using a Combination of Quantitative Structure-Retention Relationships and Design of Experiments.

PubMed

Taraji, Maryam; Haddad, Paul R; Amos, Ruth I J; Talebi, Mohammad; Szucs, Roman; Dolan, John W; Pohl, Chris A

2017-02-07

A design-of-experiment (DoE) model was developed, able to describe the retention times of a mixture of pharmaceutical compounds in hydrophilic interaction liquid chromatography (HILIC) under all possible combinations of acetonitrile content, salt concentration, and mobile-phase pH with R 2 > 0.95. Further, a quantitative structure-retention relationship (QSRR) model was developed to predict retention times for new analytes, based only on their chemical structures, with a root-mean-square error of prediction (RMSEP) as low as 0.81%. A compound classification based on the concept of similarity was applied prior to QSRR modeling. Finally, we utilized a combined QSRR-DoE approach to propose an optimal design space in a quality-by-design (QbD) workflow to facilitate the HILIC method development. The mathematical QSRR-DoE model was shown to be highly predictive when applied to an independent test set of unseen compounds in unseen conditions with a RMSEP value of 5.83%. The QSRR-DoE computed retention time of pharmaceutical test analytes and subsequently calculated separation selectivity was used to optimize the chromatographic conditions for efficient separation of targets. A Monte Carlo simulation was performed to evaluate the risk of uncertainty in the model's prediction, and to define the design space where the desired quality criterion was met. Experimental realization of peak selectivity between targets under the selected optimal working conditions confirmed the theoretical predictions. These results demonstrate how discovery of optimal conditions for the separation of new analytes can be accelerated by the use of appropriate theoretical tools.

Analytical modeling and feasibility study of a multi-GPU cloud-based server (MGCS) framework for non-voxel-based dose calculations.

PubMed

Neylon, J; Min, Y; Kupelian, P; Low, D A; Santhanam, A

2017-04-01

In this paper, a multi-GPU cloud-based server (MGCS) framework is presented for dose calculations, exploring the feasibility of remote computing power for parallelization and acceleration of computationally and time intensive radiotherapy tasks in moving toward online adaptive therapies. An analytical model was developed to estimate theoretical MGCS performance acceleration and intelligently determine workload distribution. Numerical studies were performed with a computing setup of 14 GPUs distributed over 4 servers interconnected by a 1 Gigabits per second (Gbps) network. Inter-process communication methods were optimized to facilitate resource distribution and minimize data transfers over the server interconnect. The analytically predicted computation time predicted matched experimentally observations within 1-5 %. MGCS performance approached a theoretical limit of acceleration proportional to the number of GPUs utilized when computational tasks far outweighed memory operations. The MGCS implementation reproduced ground-truth dose computations with negligible differences, by distributing the work among several processes and implemented optimization strategies. The results showed that a cloud-based computation engine was a feasible solution for enabling clinics to make use of fast dose calculations for advanced treatment planning and adaptive radiotherapy. The cloud-based system was able to exceed the performance of a local machine even for optimized calculations, and provided significant acceleration for computationally intensive tasks. Such a framework can provide access to advanced technology and computational methods to many clinics, providing an avenue for standardization across institutions without the requirements of purchasing, maintaining, and continually updating hardware.

A simple analytical aerodynamic model of Langley Winged-Cone Aerospace Plane concept

NASA Technical Reports Server (NTRS)

Pamadi, Bandu N.

1994-01-01

A simple three DOF analytical aerodynamic model of the Langley Winged-Coned Aerospace Plane concept is presented in a form suitable for simulation, trajectory optimization, and guidance and control studies. The analytical model is especially suitable for methods based on variational calculus. Analytical expressions are presented for lift, drag, and pitching moment coefficients from subsonic to hypersonic Mach numbers and angles of attack up to +/- 20 deg. This analytical model has break points at Mach numbers of 1.0, 1.4, 4.0, and 6.0. Across these Mach number break points, the lift, drag, and pitching moment coefficients are made continuous but their derivatives are not. There are no break points in angle of attack. The effect of control surface deflection is not considered. The present analytical model compares well with the APAS calculations and wind tunnel test data for most angles of attack and Mach numbers.

Qualitative and quantitative measurement of cannabinoids in cannabis using modified HPLC/DAD method.

PubMed

Patel, Bhupendra; Wene, Daniel; Fan, Zhihua Tina

2017-11-30

This study presents an accurate and high throughput method for the quantitative determination of various cannabinoids in cannabis plant material using high pressure liquid chromatography (HPLC) with a diode array detector (DAD). Sample extraction and chromatographic analysis conditions for the measurement of cannabinoids in the complex cannabis plant material matrix were optimized. The Agilent Poroshell 120 SB-C18 column provided high resolution for all target analytes with a short run time (10minutes) given the core shell technology. The aqueous buffer mobile phase was optimized with ammonium acetate at pH 4.75. The change in the mobile phase and the new column ensured a separation between cannabidiol (CBD and cannabigerol (CBG) along with cannabigerol and tetrahydrocannabinolic acid (THCA), which were not well separated by previous publications, improved buffering capacity, and provided analytical performance stability. Moreover, baseline drifting was significantly minimized by the use of a low concentration buffer solution (25mM ammonium acetate). In addition, evaporation and reconstitution of the sample residue with a methanol-organic pure (OP) water solution (65:35) significantly reduced the matrix interference. The modified extraction produced good recoveries (>91%) for each of the eight cannabinoids. The optimized method was validated for specificity, linearity, sensitivity, precision, accuracy, and stability. The combined relative standard deviation (%RSD) for intra-day and inter-day precision for all eight analytes varied from 2.5% to 5.2% and 0.28% to 5.5%, respectively. The %RSD for the repeatability study varied from 1.1% to 5.5%. The recoveries from spiked cannabis matrix samples were greater than 90% for all analytes, except delta-8-tetrahydrocannabinol (Δ 8 -THC), which was 80%. The recoveries varied from 81% to 107% with a precision of 0.7-8.1%RSD. Delta-9-tetrahydrocannabinol (Δ 9 -THC) in all of the cannabis samples (n=635) was less than 10%, which is in compliance with the NJ Medicinal Marijuana regulation. Analysis of samples from two cultivars, which included ten individual samples, four composite samples, seven calibration standards, and four quality control standards, can be performed within 24hours by this high throughput method. Published by Elsevier B.V.

Determination of alternative preservatives in cosmetic products by chromophoric derivatization followed by vortex-assisted liquid-liquid semimicroextraction and liquid chromatography.

PubMed

Miralles, Pablo; Vrouvaki, Ilianna; Chisvert, Alberto; Salvador, Amparo

2016-07-01

An analytical method for the simultaneous determination of phenethyl alcohol, methylpropanediol, phenylpropanol, caprylyl glycol, and ethylhexylglycerin, which are used as alternative preservatives in cosmetic products, has been developed. The method is based on liquid chromatography with UV spectrophotometric detection after chromophoric derivatization with benzoyl chloride and vortex-assisted liquid-liquid semimicroextraction. Different chromatographic parameters, derivatization conditions, and sample preparation variables were studied. Under optimized conditions, the limits of detection values for the analytes ranged from 0.02 to 0.06µgmL(-1). The method was validated with good recovery values (84-118%) and precision values (3.9-9.5%). It was successfully applied to 10 commercially available cosmetic samples. The good analytical features of the proposed method besides of its environmentally-friendly characteristics, make it useful to carry out the quality control of cosmetic products containing the target compounds as preservative agents. Copyright © 2016 Elsevier B.V. All rights reserved.

[Developments in preparation and experimental method of solid phase microextraction fibers].

PubMed

Yi, Xu; Fu, Yujie

2004-09-01

Solid phase microextraction (SPME) is a simple and effective adsorption and desorption technique, which concentrates volatile or nonvolatile compounds from liquid samples or headspace of samples. SPME is compatible with analyte separation and detection by gas chromatography, high performance liquid chromatography, and other instrumental methods. It can provide many advantages, such as wide linear scale, low solvent and sample consumption, short analytical times, low detection limits, simple apparatus, and so on. The theory of SPME is introduced, which includes equilibrium theory and non-equilibrium theory. The novel development of fiber preparation methods and relative experimental techniques are discussed. In addition to commercial fiber preparation, different newly developed fabrication techniques, such as sol-gel, electronic deposition, carbon-base adsorption, high-temperature epoxy immobilization, are presented. Effects of extraction modes, selection of fiber coating, optimization of operating conditions, method sensitivity and precision, and systematical automation, are taken into considerations in the analytical process of SPME. A simple perspective of SPME is proposed at last.

Single-Laboratory Validation for the Determination of Flavonoids in Hawthorn Leaves and Finished Products by LC-UV.

PubMed

Mudge, Elizabeth M; Liu, Ying; Lund, Jensen A; Brown, Paula N

2016-11-01

Suitably validated analytical methods that can be used to quantify medicinally active phytochemicals in natural health products are required by regulators, manufacturers, and consumers. Hawthorn ( Crataegus ) is a botanical ingredient in natural health products used for the treatment of cardiovascular disorders. A method for the quantitation of vitexin-2″- O - rhamnoside, vitexin, isovitexin, rutin, and hyperoside in hawthorn leaf and flower raw materials and finished products was optimized and validated according to AOAC International guidelines. A two-level partial factorial study was used to guide the optimization of the sample preparation. The optimal conditions were found to be a 60-minute extraction using 50 : 48 : 2 methanol : water : acetic acid followed by a 25-minute separation using a reversed-phased liquid chromatography column with ultraviolet absorbance detection. The single-laboratory validation study evaluated method selectivity, accuracy, repeatability, linearity, limit of quantitation, and limit of detection. Individual flavonoid content ranged from 0.05 mg/g to 17.5 mg/g in solid dosage forms and raw materials. Repeatability ranged from 0.7 to 11.7 % relative standard deviation corresponding to HorRat ranges from 0.2 to 1.6. Calibration curves for each flavonoid were linear within the analytical ranges with correlation coefficients greater than 99.9 %. Herein is the first report of a validated method that is fit for the purpose of quantifying five major phytochemical marker compounds in both raw materials and finished products made from North American ( Crataegus douglasii ) and European ( Crataegus monogyna and Crataegus laevigata) hawthorn species. The method includes optimized extraction of samples without a prolonged drying process and reduced liquid chromatography separation time. Georg Thieme Verlag KG Stuttgart · New York.

Precision of Sensitivity in the Design Optimization of Indeterminate Structures

NASA Technical Reports Server (NTRS)

Patnaik, Surya N.; Pai, Shantaram S.; Hopkins, Dale A.

2006-01-01

Design sensitivity is central to most optimization methods. The analytical sensitivity expression for an indeterminate structural design optimization problem can be factored into a simple determinate term and a complicated indeterminate component. Sensitivity can be approximated by retaining only the determinate term and setting the indeterminate factor to zero. The optimum solution is reached with the approximate sensitivity. The central processing unit (CPU) time to solution is substantially reduced. The benefit that accrues from using the approximate sensitivity is quantified by solving a set of problems in a controlled environment. Each problem is solved twice: first using the closed-form sensitivity expression, then using the approximation. The problem solutions use the CometBoards testbed as the optimization tool with the integrated force method as the analyzer. The modification that may be required, to use the stiffener method as the analysis tool in optimization, is discussed. The design optimization problem of an indeterminate structure contains many dependent constraints because of the implicit relationship between stresses, as well as the relationship between the stresses and displacements. The design optimization process can become problematic because the implicit relationship reduces the rank of the sensitivity matrix. The proposed approximation restores the full rank and enhances the robustness of the design optimization method.

Fuel management optimization using genetic algorithms and code independence

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

DeChaine, M.D.; Feltus, M.A.

1994-12-31

Fuel management optimization is a hard problem for traditional optimization techniques. Loading pattern optimization is a large combinatorial problem without analytical derivative information. Therefore, methods designed for continuous functions, such as linear programming, do not always work well. Genetic algorithms (GAs) address these problems and, therefore, appear ideal for fuel management optimization. They do not require derivative information and work well with combinatorial. functions. The GAs are a stochastic method based on concepts from biological genetics. They take a group of candidate solutions, called the population, and use selection, crossover, and mutation operators to create the next generation of bettermore » solutions. The selection operator is a {open_quotes}survival-of-the-fittest{close_quotes} operation and chooses the solutions for the next generation. The crossover operator is analogous to biological mating, where children inherit a mixture of traits from their parents, and the mutation operator makes small random changes to the solutions.« less

QbD-oriented development and validation of a bioanalytical method for nevirapine with enhanced liquid-liquid extraction and chromatographic separation.

PubMed

Beg, Sarwar; Chaudhary, Vandna; Sharma, Gajanand; Garg, Babita; Panda, Sagar Suman; Singh, Bhupinder

2016-06-01

The present studies describe the systematic quality by design (QbD)-oriented development and validation of a simple, rapid, sensitive and cost-effective reversed-phase HPLC bioanalytical method for nevirapine in rat plasma. Chromatographic separation was carried out on a C18 column using isocratic 68:9:23% v/v elution of methanol, acetonitrile and water (pH 3, adjusted by orthophosphoric acid) at a flow rate of 1.0 mL/min using UV detection at 230 nm. A Box-Behnken design was applied for chromatographic method optimization taking mobile phase ratio, pH and flow rate as the critical method parameters (CMPs) from screening studies. Peak area, retention time, theoretical plates and peak tailing were measured as the critical analytical attributes (CAAs). Further, the bioanalytical liquid-liquid extraction process was optimized using an optimal design by selecting extraction time, centrifugation speed and temperature as the CMPs for percentage recovery of nevirapine as the CAA. The search for an optimum chromatographic solution was conducted through numerical desirability function. Validation studies performed as per the US Food and Drug Administration requirements revealed results within the acceptance limit. In a nutshell, the studies successfully demonstrate the utility of analytical QbD approach for the rational development of a bioanalytical method with enhanced chromatographic separation and recovery of nevirapine in rat plasma. Copyright © 2015 John Wiley & Sons, Ltd. Copyright © 2015 John Wiley & Sons, Ltd.

An optimization framework for measuring spatial access over healthcare networks.

PubMed

Li, Zihao; Serban, Nicoleta; Swann, Julie L

2015-07-17

Measurement of healthcare spatial access over a network involves accounting for demand, supply, and network structure. Popular approaches are based on floating catchment areas; however the methods can overestimate demand over the network and fail to capture cascading effects across the system. Optimization is presented as a framework to measure spatial access. Questions related to when and why optimization should be used are addressed. The accuracy of the optimization models compared to the two-step floating catchment area method and its variations is analytically demonstrated, and a case study of specialty care for Cystic Fibrosis over the continental United States is used to compare these approaches. The optimization models capture a patient's experience rather than their opportunities and avoid overestimating patient demand. They can also capture system effects due to change based on congestion. Furthermore, the optimization models provide more elements of access than traditional catchment methods. Optimization models can incorporate user choice and other variations, and they can be useful towards targeting interventions to improve access. They can be easily adapted to measure access for different types of patients, over different provider types, or with capacity constraints in the network. Moreover, optimization models allow differences in access in rural and urban areas.

Analytical display design for flight tasks conducted under instrument meteorological conditions. [human factors engineering of pilot performance for display device design in instrument landing systems

NASA Technical Reports Server (NTRS)

Hess, R. A.

1976-01-01

Paramount to proper utilization of electronic displays is a method for determining pilot-centered display requirements. Display design should be viewed fundamentally as a guidance and control problem which has interactions with the designer's knowledge of human psychomotor activity. From this standpoint, reliable analytical models of human pilots as information processors and controllers can provide valuable insight into the display design process. A relatively straightforward, nearly algorithmic procedure for deriving model-based, pilot-centered display requirements was developed and is presented. The optimal or control theoretic pilot model serves as the backbone of the design methodology, which is specifically directed toward the synthesis of head-down, electronic, cockpit display formats. Some novel applications of the optimal pilot model are discussed. An analytical design example is offered which defines a format for the electronic display to be used in a UH-1H helicopter in a landing approach task involving longitudinal and lateral degrees of freedom.

Semidefinite Relaxation-Based Optimization of Multiple-Input Wireless Power Transfer Systems

NASA Astrophysics Data System (ADS)

Lang, Hans-Dieter; Sarris, Costas D.

2017-11-01

An optimization procedure for multi-transmitter (MISO) wireless power transfer (WPT) systems based on tight semidefinite relaxation (SDR) is presented. This method ensures physical realizability of MISO WPT systems designed via convex optimization -- a robust, semi-analytical and intuitive route to optimizing such systems. To that end, the nonconvex constraints requiring that power is fed into rather than drawn from the system via all transmitter ports are incorporated in a convex semidefinite relaxation, which is efficiently and reliably solvable by dedicated algorithms. A test of the solution then confirms that this modified problem is equivalent (tight relaxation) to the original (nonconvex) one and that the true global optimum has been found. This is a clear advantage over global optimization methods (e.g. genetic algorithms), where convergence to the true global optimum cannot be ensured or tested. Discussions of numerical results yielded by both the closed-form expressions and the refined technique illustrate the importance and practicability of the new method. It, is shown that this technique offers a rigorous optimization framework for a broad range of current and emerging WPT applications.

Analytic Approximate Solutions to the Boundary Layer Flow Equation over a Stretching Wall with Partial Slip at the Boundary.

PubMed

Ene, Remus-Daniel; Marinca, Vasile; Marinca, Bogdan

2016-01-01

Analytic approximate solutions using Optimal Homotopy Perturbation Method (OHPM) are given for steady boundary layer flow over a nonlinearly stretching wall in presence of partial slip at the boundary. The governing equations are reduced to nonlinear ordinary differential equation by means of similarity transformations. Some examples are considered and the effects of different parameters are shown. OHPM is a very efficient procedure, ensuring a very rapid convergence of the solutions after only two iterations.

Analytic Approximate Solutions to the Boundary Layer Flow Equation over a Stretching Wall with Partial Slip at the Boundary

PubMed Central

Ene, Remus-Daniel; Marinca, Vasile; Marinca, Bogdan

2016-01-01

Analytic approximate solutions using Optimal Homotopy Perturbation Method (OHPM) are given for steady boundary layer flow over a nonlinearly stretching wall in presence of partial slip at the boundary. The governing equations are reduced to nonlinear ordinary differential equation by means of similarity transformations. Some examples are considered and the effects of different parameters are shown. OHPM is a very efficient procedure, ensuring a very rapid convergence of the solutions after only two iterations. PMID:27031232

Optimization of a new method for extraction of cyanidin chloride and pelargonidin chloride anthocyanins with magnetic solid phase extraction and determination in fruit samples by HPLC with central composite design.

PubMed

Yari, Abdollah; Rashnoo, Saba

2017-11-01

Here, we are reporting a sensitive, simple and rapid method for the analysis of cyanidin chloride and pelargonidin chloride anthocyanins in cherry, sour cherry, pomegranate and barberry produced in Iran. The analytes were extracted with acetonitrile-hydrochloric acid (1% v/v) mixture under optimized pretreatment conditions. Clean-up of the extract from fruits was conducted by magnetic solid phase extraction using salicylic acid functionalized silica-coated magnetite nanoparticles (SCMNPs) as the adsorbent. The optimized conditions searched with central composite design. Working under optimum conditions specified as: SCMNPs modified with salicylic acid, sorbent contact time and sample 10min, mechanical stirring time 57.3min. HPLC with UV-detection was used for determination of the analytes. The limit of detection, LOD, obtained for the two anthocyanins were 0.02 and 0.03μgg -1 , respectively. The ranges of the spiked recoveries were 80.0-97.6 and 72.9-97.2%, with the relative standard deviations (RSD) of 2.1 and 2.5%, respectively. Copyright © 2017 Elsevier B.V. All rights reserved.

Optimization of the Water Volume in the Buckets of Pico Hydro Overshot Waterwheel by Analytical Method

NASA Astrophysics Data System (ADS)

Budiarso; Adanta, Dendy; Warjito; Siswantara, A. I.; Saputra, Pradhana; Dianofitra, Reza

2018-03-01

Rapid economic and population growth in Indonesia lead to increased energy consumption, including electricity needs. Pico hydro is considered as the right solution because the cost of investment and operational cost are fairly low. Additionally, Indonesia has many remote areas with high hydro-energy potential. The overshot waterwheel is one of technology that is suitable to be applied in remote areas due to ease of operation and maintenance. This study attempts to optimize bucket dimensions with the available conditions. In addition, the optimization also has a good impact on the amount of generated power because all available energy is utilized maximally. Analytical method is used to evaluate the volume of water contained in bucket overshot waterwheel. In general, there are two stages performed. First, calculation of the volume of water contained in each active bucket is done. If the amount total of water contained is less than the available discharge in active bucket, recalculation at the width of the wheel is done. Second, calculation of the torque of each active bucket is done to determine the power output. As the result, the mechanical power generated from the waterwheel is 305 Watts with the efficiency value of 28%.

A novel green analytical procedure for monitoring of azoxystrobin in water samples by a flow injection chemiluminescence method with off-line ultrasonic treatment.

PubMed

Yang, Xin-an; Zhang, Wang-bing

2013-01-01

A simple and green flow injection chemiluminescence (FI-CL) method for determination of the fungicide azoxystrobin was described for the first time. CL signal was generated when azoxystrobin was injected into a mixed stream of luminol and KMnO4 . The CL signal of azoxystrobin could be greatly improved when an off-line ultrasonic treatment was adopted. Meanwhile, the signal intensity increases with the analyte concentration proportionally. Several variables, such as the ultrasonic parameters, flow rate of reagents, concentrations of sodium hydroxide solution and CL reagents (potassium permanganate, luminol) were investigated, and the optimal CL conditions were obtained. Under optimal conditions, the linear range of 1-100 ng/mL for azoxystrobin was obtained and the detection limit (3σ) was determined as 0.13 ng/mL. The relative standard deviation was 1.5% for 10 consecutive measurements of 20 ng/mL azoxystrobin. The method has been applied to the determination of azoxystrobin residues in water samples. Copyright © 2012 John Wiley & Sons, Ltd.

Direct sample introduction-gas chromatography-mass spectrometry for the determination of haloanisole compounds in cork stoppers.

PubMed

Cacho, J I; Nicolás, J; Viñas, P; Campillo, N; Hernández-Córdoba, M

2016-12-02

A solventless analytical method is proposed for analyzing the compounds responsible for cork taint in cork stoppers. Direct sample introduction (DSI) is evaluated as a sample introduction system for the gas chromatography-mass spectrometry (GC-MS) determination of four haloanisoles (HAs) in cork samples. Several parameters affecting the DSI step, including desorption temperature and time, gas flow rate and other focusing parameters, were optimized using univariate and multivariate approaches. The proposed method shows high sensitivity and minimises sample handling, with detection limits of 1.6-2.6ngg -1 , depending on the compound. The suitability of the optimized procedure as a screening method was evaluated by obtaining decision limits (CCα) and detection capabilities (CCβ) for each analyte, which were found to be in 6.9-11.8 and 8.7-14.8ngg -1 , respectively, depending on the compound. Twenty-four cork samples were analysed, and 2,4,6-trichloroanisole was found in four of them at levels between 12.6 and 53ngg -1 . Copyright © 2016 Elsevier B.V. All rights reserved.

Systematic optimization of ethyl glucuronide extraction conditions from scalp hair by design of experiments and its potential effect on cut-off values appraisal.

PubMed

Alladio, Eugenio; Biosa, Giulia; Seganti, Fabrizio; Di Corcia, Daniele; Salomone, Alberto; Vincenti, Marco; Baumgartner, Markus R

2018-05-11

The quantitative determination of ethyl glucuronide (EtG) in hair samples is consistently used throughout the world to assess chronic excessive alcohol consumption. For administrative and legal purposes, the analytical results are compared with cut-off values recognized by regulatory authorities and scientific societies. However, it has been recently recognized that the analytical results depend on the hair sample pretreatment procedures, including the crumbling and extraction conditions. A systematic evaluation of the EtG extraction conditions from pulverized scalp hair was conducted by design of experiments (DoE) considering the extraction time, temperature, pH, and solvent composition as potential influencing factors. It was concluded that an overnight extraction at 60°C with pure water at neutral pH represents the most effective conditions to achieve high extraction yields. The absence of differential degradation of the internal standard (isotopically-labeled EtG) under such conditions was confirmed and the overall analytical method was validated according to SGWTOX and ISO17025 criteria. Twenty real hair samples with different EtG content were analyzed with three commonly accepted procedures: (a) hair manually cut in snippets and extracted at room temperature; (b) pulverized hair extracted at room temperature; (c) hair treated with the optimized method. Average increments of EtG concentration around 69% (from a to c) and 29% (from b to c) were recorded. In light of these results, the authors urge the scientific community to undertake an inter-laboratory study with the aim of defining more in detail the optimal hair EtG detection method and verifying the corresponding cut-off level for legal enforcements. This article is protected by copyright. All rights reserved.

Stochastic optimization for modeling physiological time series: application to the heart rate response to exercise

NASA Astrophysics Data System (ADS)

Zakynthinaki, M. S.; Stirling, J. R.

2007-01-01

Stochastic optimization is applied to the problem of optimizing the fit of a model to the time series of raw physiological (heart rate) data. The physiological response to exercise has been recently modeled as a dynamical system. Fitting the model to a set of raw physiological time series data is, however, not a trivial task. For this reason and in order to calculate the optimal values of the parameters of the model, the present study implements the powerful stochastic optimization method ALOPEX IV, an algorithm that has been proven to be fast, effective and easy to implement. The optimal parameters of the model, calculated by the optimization method for the particular athlete, are very important as they characterize the athlete's current condition. The present study applies the ALOPEX IV stochastic optimization to the modeling of a set of heart rate time series data corresponding to different exercises of constant intensity. An analysis of the optimization algorithm, together with an analytic proof of its convergence (in the absence of noise), is also presented.

Analytic solution of field distribution and demagnetization function of ideal hollow cylindrical field source

NASA Astrophysics Data System (ADS)

Xu, Xiaonong; Lu, Dingwei; Xu, Xibin; Yu, Yang; Gu, Min

2017-09-01

The Halbach type hollow cylindrical permanent magnet array (HCPMA) is a volume compact and energy conserved field source, which have attracted intense interests in many practical applications. Here, using the complex variable integration method based on the Biot-Savart Law (including current distributions inside the body and on the surfaces of magnet), we derive analytical field solutions to an ideal multipole HCPMA in entire space including the interior of magnet. The analytic field expression inside the array material is used to construct an analytic demagnetization function, with which we can explain the origin of demagnetization phenomena in HCPMA by taking into account an ideal magnetic hysteresis loop with finite coercivity. These analytical field expressions and demagnetization functions provide deeper insight into the nature of such permanent magnet array systems and offer guidance in designing optimized array system.

Merits and limitations of optimality criteria method for structural optimization

NASA Technical Reports Server (NTRS)

Patnaik, Surya N.; Guptill, James D.; Berke, Laszlo

1993-01-01

The merits and limitations of the optimality criteria (OC) method for the minimum weight design of structures subjected to multiple load conditions under stress, displacement, and frequency constraints were investigated by examining several numerical examples. The examples were solved utilizing the Optimality Criteria Design Code that was developed for this purpose at NASA Lewis Research Center. This OC code incorporates OC methods available in the literature with generalizations for stress constraints, fully utilized design concepts, and hybrid methods that combine both techniques. Salient features of the code include multiple choices for Lagrange multiplier and design variable update methods, design strategies for several constraint types, variable linking, displacement and integrated force method analyzers, and analytical and numerical sensitivities. The performance of the OC method, on the basis of the examples solved, was found to be satisfactory for problems with few active constraints or with small numbers of design variables. For problems with large numbers of behavior constraints and design variables, the OC method appears to follow a subset of active constraints that can result in a heavier design. The computational efficiency of OC methods appears to be similar to some mathematical programming techniques.

Novel analytical model for optimizing the pull-in voltage in a flexured MEMS switch incorporating beam perforation effect

NASA Astrophysics Data System (ADS)

Guha, K.; Laskar, N. M.; Gogoi, H. J.; Borah, A. K.; Baishnab, K. L.; Baishya, S.

2017-11-01

This paper presents a new method for the design, modelling and optimization of a uniform serpentine meander based MEMS shunt capacitive switch with perforation on upper beam. The new approach is proposed to improve the Pull-in Voltage performance in a MEMS switch. First a new analytical model of the Pull-in Voltage is proposed using the modified Mejis-Fokkema capacitance model taking care of the nonlinear electrostatic force, the fringing field effect due to beam thickness and etched holes on the beam simultaneously followed by the validation of same with the simulated results of benchmark full 3D FEM solver CoventorWare in a wide range of structural parameter variations. It shows a good agreement with the simulated results. Secondly, an optimization method is presented to determine the optimum configuration of switch for achieving minimum Pull-in voltage considering the proposed analytical mode as objective function. Some high performance Evolutionary Optimization Algorithms have been utilized to obtain the optimum dimensions with less computational cost and complexity. Upon comparing the applied algorithms between each other, the Dragonfly Algorithm is found to be most suitable in terms of minimum Pull-in voltage and higher convergence speed. Optimized values are validated against the simulated results of CoventorWare which shows a very satisfactory results with a small deviation of 0.223 V. In addition to these, the paper proposes, for the first time, a novel algorithmic approach for uniform arrangement of square holes in a given beam area of RF MEMS switch for perforation. The algorithm dynamically accommodates all the square holes within a given beam area such that the maximum space is utilized. This automated arrangement of perforation holes will further improve the computational complexity and design accuracy of the complex design of perforated MEMS switch.

TSOS and TSOS-FK hybrid methods for modelling the propagation of seismic waves

NASA Astrophysics Data System (ADS)

Ma, Jian; Yang, Dinghui; Tong, Ping; Ma, Xiao

2018-05-01

We develop a new time-space optimized symplectic (TSOS) method for numerically solving elastic wave equations in heterogeneous isotropic media. We use the phase-preserving symplectic partitioned Runge-Kutta method to evaluate the time derivatives and optimized explicit finite-difference (FD) schemes to discretize the space derivatives. We introduce the averaged medium scheme into the TSOS method to further increase its capability of dealing with heterogeneous media and match the boundary-modified scheme for implementing free-surface boundary conditions and the auxiliary differential equation complex frequency-shifted perfectly matched layer (ADE CFS-PML) non-reflecting boundaries with the TSOS method. A comparison of the TSOS method with analytical solutions and standard FD schemes indicates that the waveform generated by the TSOS method is more similar to the analytic solution and has a smaller error than other FD methods, which illustrates the efficiency and accuracy of the TSOS method. Subsequently, we focus on the calculation of synthetic seismograms for teleseismic P- or S-waves entering and propagating in the local heterogeneous region of interest. To improve the computational efficiency, we successfully combine the TSOS method with the frequency-wavenumber (FK) method and apply the ADE CFS-PML to absorb the scattered waves caused by the regional heterogeneity. The TSOS-FK hybrid method is benchmarked against semi-analytical solutions provided by the FK method for a 1-D layered model. Several numerical experiments, including a vertical cross-section of the Chinese capital area crustal model, illustrate that the TSOS-FK hybrid method works well for modelling waves propagating in complex heterogeneous media and remains stable for long-time computation. These numerical examples also show that the TSOS-FK method can tackle the converted and scattered waves of the teleseismic plane waves caused by local heterogeneity. Thus, the TSOS and TSOS-FK methods proposed in this study present an essential tool for the joint inversion of local, regional, and teleseismic waveform data.

Freeze-thaw approach: A practical sample preparation strategy for residue analysis of multi-class veterinary drugs in chicken muscle.

PubMed

Zhang, Meiyu; Li, Erfen; Su, Yijuan; Song, Xuqin; Xie, Jingmeng; Zhang, Yingxia; He, Limin

2018-06-01

Seven drugs from different classes, namely, fluoroquinolones (enrofloxacin, ciprofloxacin, sarafloxacin), sulfonamides (sulfadimidine, sulfamonomethoxine), and macrolides (tilmicosin, tylosin), were used as test compounds in chickens by oral administration, a simple extraction step after cryogenic freezing might allow the effective extraction of multi-class veterinary drug residues from minced chicken muscles by mix vortexing. On basis of the optimized freeze-thaw approach, a convenient, selective, and reproducible liquid chromatography with tandem mass spectrometry method was developed. At three spiking levels in blank chicken and medicated chicken muscles, average recoveries of the analytes were in the range of 71-106 and 63-119%, respectively. All the relative standard deviations were <20%. The limits of quantification of analytes were 0.2-5.0 ng/g. Regardless of the chicken levels, there were no significant differences (P > 0.05) in the average contents of almost any of the analytes in medicated chickens between this method and specific methods in the literature for the determination of specific analytes. Finally, the developed method was successfully extended to the monitoring of residues of 55 common veterinary drugs in food animal muscles. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

New trends in astrodynamics and applications: optimal trajectories for space guidance.

PubMed

Azimov, Dilmurat; Bishop, Robert

2005-12-01

This paper represents recent results on the development of optimal analytic solutions to the variation problem of trajectory optimization and their application in the construction of on-board guidance laws. The importance of employing the analytically integrated trajectories in a mission design is discussed. It is assumed that the spacecraft is equipped with a power-limited propulsion and moving in a central Newtonian field. Satisfaction of the necessary and sufficient conditions for optimality of trajectories is analyzed. All possible thrust arcs and corresponding classes of the analytical solutions are classified based on the propulsion system parameters and performance index of the problem. The solutions are presented in a form convenient for applications in escape, capture, and interorbital transfer problems. Optimal guidance and neighboring optimal guidance problems are considered. It is shown that the analytic solutions can be used as reference trajectories in constructing the guidance algorithms for the maneuver problems mentioned above. An illustrative example of a spiral trajectory that terminates on a given elliptical parking orbit is discussed.

Study and characterization of a MEMS micromirror device

NASA Astrophysics Data System (ADS)

Furlong, Cosme; Pryputniewicz, Ryszard J.

2004-08-01

In this paper, advances in our study and characterization of a MEMS micromirror device are presented. The micromirror device, of 510 mm characteristic length, operates in a dynamic mode with a maximum displacement on the order of 10 mm along its principal optical axis and oscillation frequencies of up to 1.3 kHz. Developments are carried on by analytical, computational, and experimental methods. Analytical and computational nonlinear geometrical models are developed in order to determine the optimal loading-displacement operational characteristics of the micromirror. Due to the operational mode of the micromirror, the experimental characterization of its loading-displacement transfer function requires utilization of advanced optical metrology methods. Optoelectronic holography (OEH) methodologies based on multiple wavelengths that we are developing to perform such characterization are described. It is shown that the analytical, computational, and experimental approach is effective in our developments.

Design and Optimization Method of a Two-Disk Rotor System

NASA Astrophysics Data System (ADS)

Huang, Jingjing; Zheng, Longxi; Mei, Qing

2016-04-01

An integrated analytical method based on multidisciplinary optimization software Isight and general finite element software ANSYS was proposed in this paper. Firstly, a two-disk rotor system was established and the mode, humorous response and transient response at acceleration condition were analyzed with ANSYS. The dynamic characteristics of the two-disk rotor system were achieved. On this basis, the two-disk rotor model was integrated to the multidisciplinary design optimization software Isight. According to the design of experiment (DOE) and the dynamic characteristics, the optimization variables, optimization objectives and constraints were confirmed. After that, the multi-objective design optimization of the transient process was carried out with three different global optimization algorithms including Evolutionary Optimization Algorithm, Multi-Island Genetic Algorithm and Pointer Automatic Optimizer. The optimum position of the two-disk rotor system was obtained at the specified constraints. Meanwhile, the accuracy and calculation numbers of different optimization algorithms were compared. The optimization results indicated that the rotor vibration reached the minimum value and the design efficiency and quality were improved by the multidisciplinary design optimization in the case of meeting the design requirements, which provided the reference to improve the design efficiency and reliability of the aero-engine rotor.

Analysis of Fluorotelomer Alcohols in Soils: Optimization of Extraction and Chromatography

EPA Science Inventory

This article describes the development of an analytical method for the determination of fluorotelomer alcohols (FTOHs) in soil. The sensitive and selective determination of the telomer alcohols was performed by extraction with mthyl tert-butyl ether (MTBE) and analysis of the ext...

Selection of reference standard during method development using the analytical hierarchy process.

PubMed

Sun, Wan-yang; Tong, Ling; Li, Dong-xiang; Huang, Jing-yi; Zhou, Shui-ping; Sun, Henry; Bi, Kai-shun

2015-03-25

Reference standard is critical for ensuring reliable and accurate method performance. One important issue is how to select the ideal one from the alternatives. Unlike the optimization of parameters, the criteria of the reference standard are always immeasurable. The aim of this paper is to recommend a quantitative approach for the selection of reference standard during method development based on the analytical hierarchy process (AHP) as a decision-making tool. Six alternative single reference standards were assessed in quantitative analysis of six phenolic acids from Salvia Miltiorrhiza and its preparations by using ultra-performance liquid chromatography. The AHP model simultaneously considered six criteria related to reference standard characteristics and method performance, containing feasibility to obtain, abundance in samples, chemical stability, accuracy, precision and robustness. The priority of each alternative was calculated using standard AHP analysis method. The results showed that protocatechuic aldehyde is the ideal reference standard, and rosmarinic acid is about 79.8% ability as the second choice. The determination results successfully verified the evaluation ability of this model. The AHP allowed us comprehensive considering the benefits and risks of the alternatives. It was an effective and practical tool for optimization of reference standards during method development. Copyright © 2015 Elsevier B.V. All rights reserved.

Optimal Power Flow Pursuit

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

Dall'Anese, Emiliano; Simonetto, Andrea

This paper considers distribution networks featuring inverter-interfaced distributed energy resources, and develops distributed feedback controllers that continuously drive the inverter output powers to solutions of AC optimal power flow (OPF) problems. Particularly, the controllers update the power setpoints based on voltage measurements as well as given (time-varying) OPF targets, and entail elementary operations implementable onto low-cost microcontrollers that accompany power-electronics interfaces of gateways and inverters. The design of the control framework is based on suitable linear approximations of the AC power-flow equations as well as Lagrangian regularization methods. Convergence and OPF-target tracking capabilities of the controllers are analytically established. Overall,more » the proposed method allows to bypass traditional hierarchical setups where feedback control and optimization operate at distinct time scales, and to enable real-time optimization of distribution systems.« less

Application of the Taguchi analytical method for optimization of effective parameters of the chemical vapor deposition process controlling the production of nanotubes/nanobeads.

PubMed

Sharon, Maheshwar; Apte, P R; Purandare, S C; Zacharia, Renju

2005-02-01

Seven variable parameters of the chemical vapor deposition system have been optimized with the help of the Taguchi analytical method for getting a desired product, e.g., carbon nanotubes or carbon nanobeads. It is observed that almost all selected parameters influence the growth of carbon nanotubes. However, among them, the nature of precursor (racemic, R or Technical grade camphor) and the carrier gas (hydrogen, argon and mixture of argon/hydrogen) seem to be more important parameters affecting the growth of carbon nanotubes. Whereas, for the growth of nanobeads, out of seven parameters, only two, i.e., catalyst (powder of iron, cobalt, and nickel) and temperature (1023 K, 1123 K, and 1273 K), are the most influential parameters. Systematic defects or islands on the substrate surface enhance nucleation of novel carbon materials. Quantitative contributions of process parameters as well as optimum factor levels are obtained by performing analysis of variance (ANOVA) and analysis of mean (ANOM), respectively.

Analysis of trimethoprim, lincomycin, sulfadoxin and tylosin in swine manure using laser diode thermal desorption-atmospheric pressure chemical ionization-tandem mass spectrometry.

PubMed

Solliec, Morgan; Massé, Daniel; Sauvé, Sébastien

2014-10-01

A new extraction method coupled to a high throughput sample analysis technique was developed for the determination of four veterinary antibiotics. The analytes belong to different groups of antibiotics such as chemotherapeutics, sulfonamides, lincosamides and macrolides. Trimethoprim (TMP), sulfadoxin (SFX), lincomycin (LCM) and tylosin (TYL) were extracted from lyophilized manure using a sonication extraction. McIlvaine buffer and methanol (MeOH) were used as extraction buffers, followed by cation-exchange solid phase extraction (SPE) for clean-up. Analysis was performed by laser diode thermal desorption-atmospheric pressure chemical-ionization (LDTD-APCI) tandem mass spectrometry (MS/MS) with selected reaction monitoring (SRM) detection. The LDTD is a high throughput sample introduction method that reduces total analysis time to less than 15s per sample, compared to minutes when using traditional liquid chromatography (LC). Various SPE parameters were optimized after sample extraction: the stationary phase, the extraction solvent composition, the quantity of sample extracted and sample pH. LDTD parameters were also optimized: solvent deposition, carrier gas, laser power and corona discharge. The method limit of detection (MLD) ranged from 2.5 to 8.3 µg kg(-1) while the method limit of quantification (MLQ) ranged from 8.3 to 28µgkg(-1). Calibration curves in the manure matrix showed good linearity (R(2)≥ 0.996) for all analytes and the interday and intraday coefficients of variation were below 14%. Recoveries of analytes from manure ranged from 53% to 69%. The method was successfully applied to real manure samples. Copyright © 2014 Elsevier B.V. All rights reserved.

Handling qualities of large flexible control-configured aircraft

NASA Technical Reports Server (NTRS)

Swaim, R. L.

1979-01-01

The approach to an analytical study of flexible airplane longitudinal handling qualities was to parametrically vary the natural frequencies of two symmetric elastic modes to induce mode interactions with the rigid body dynamics. Since the structure of the pilot model was unknown for such dynamic interactions, the optimal control pilot modeling method is being applied and used in conjunction with pilot rating method.

Repeated applications of a transdermal patch: analytical solution and optimal control of the delivery rate.

PubMed

Simon, L

2007-10-01

The integral transform technique was implemented to solve a mathematical model developed for percutaneous drug absorption. The model included repeated application and removal of a patch from the skin. Fick's second law of diffusion was used to study the transport of a medicinal agent through the vehicle and subsequent penetration into the stratum corneum. Eigenmodes and eigenvalues were computed and introduced into an inversion formula to estimate the delivery rate and the amount of drug in the vehicle and the skin. A dynamic programming algorithm calculated the optimal doses necessary to achieve a desired transdermal flux. The analytical method predicted profiles that were in close agreement with published numerical solutions and provided an automated strategy to perform therapeutic drug monitoring and control.

Computer-aided diagnostic strategy selection.

PubMed

Greenes, R A

1986-03-01

Determination of the optimal diagnostic work-up strategy for the patient is becoming a major concern for the practicing physician. Overlap of the indications for various diagnostic procedures, differences in their invasiveness or risk, and high costs have made physicians aware of the need to consider the choice of procedure carefully, as well as its relation to management actions available. In this article, the author discusses research approaches that aim toward development of formal decision analytic methods to allow the physician to determine optimal strategy; clinical algorithms or rules as guides to physician decisions; improved measures for characterizing the performance of diagnostic tests; educational tools for increasing the familiarity of physicians with the concepts underlying these measures and analytic procedures; and computer-based aids for facilitating the employment of these resources in actual clinical practice.

Cylindrical optical resonators: fundamental properties and bio-sensing characteristics

NASA Astrophysics Data System (ADS)

Khozeymeh, Foroogh; Razaghi, Mohammad

2018-04-01

In this paper, detailed theoretical analysis of cylindrical resonators is demonstrated. As illustrated, these kinds of resonators can be used as optical bio-sensing devices. The proposed structure is analyzed using an analytical method based on Lam's approximation. This method is systematic and has simplified the tedious process of whispering-gallery mode (WGM) wavelength analysis in optical cylindrical biosensors. By this method, analysis of higher radial orders of high angular momentum WGMs has been possible. Using closed-form analytical equations, resonance wavelengths of higher radial and angular order WGMs of TE and TM polarization waves are calculated. It is shown that high angular momentum WGMs are more appropriate for bio-sensing applications. Some of the calculations are done using a numerical non-linear Newton method. A perfect match of 99.84% between the analytical and the numerical methods has been achieved. In order to verify the validity of the calculations, Meep simulations based on the finite difference time domain (FDTD) method are performed. In this case, a match of 96.70% between the analytical and FDTD results has been obtained. The analytical predictions are in good agreement with other experimental work (99.99% match). These results validate the proposed analytical modelling for the fast design of optical cylindrical biosensors. It is shown that by extending the proposed two-layer resonator structure analyzing scheme, it is possible to study a three-layer cylindrical resonator structure as well. Moreover, by this method, fast sensitivity optimization in cylindrical resonator-based biosensors has been possible. Sensitivity of the WGM resonances is analyzed as a function of the structural parameters of the cylindrical resonators. Based on the results, fourth radial order WGMs, with a resonator radius of 50 μm, display the most bulk refractive index sensitivity of 41.50 (nm/RIU).

Prediction-Correction Algorithms for Time-Varying Constrained Optimization

DOE PAGES

Simonetto, Andrea; Dall'Anese, Emiliano

2017-07-26

This article develops online algorithms to track solutions of time-varying constrained optimization problems. Particularly, resembling workhorse Kalman filtering-based approaches for dynamical systems, the proposed methods involve prediction-correction steps to provably track the trajectory of the optimal solutions of time-varying convex problems. The merits of existing prediction-correction methods have been shown for unconstrained problems and for setups where computing the inverse of the Hessian of the cost function is computationally affordable. This paper addresses the limitations of existing methods by tackling constrained problems and by designing first-order prediction steps that rely on the Hessian of the cost function (and do notmore » require the computation of its inverse). In addition, the proposed methods are shown to improve the convergence speed of existing prediction-correction methods when applied to unconstrained problems. Numerical simulations corroborate the analytical results and showcase performance and benefits of the proposed algorithms. A realistic application of the proposed method to real-time control of energy resources is presented.« less

Cisapride a green analytical reagent for rapid and sensitive determination of bromate in drinking water, bread and flour additives by oxidative coupling spectrophotometric methods

NASA Astrophysics Data System (ADS)

Al Okab, Riyad Ahmed

2013-02-01

Green analytical methods using Cisapride (CPE) as green analytical reagent was investigated in this work. Rapid, simple, and sensitive spectrophotometric methods for the determination of bromate in water sample, bread and flour additives were developed. The proposed methods based on the oxidative coupling between phenoxazine and Cisapride in the presence of bromate to form red colored product with max at 520 nm. Phenoxazine and Cisapride and its reaction products were found to be environmentally friendly under the optimum experimental condition. The method obeys beers law in concentration range 0.11-4.00 g ml-1 and molar absorptivity 1.41 × 104 L mol-1 cm-1. All variables have been optimized and the presented reaction sequences were applied to the analysis of bromate in water, bread and flour additive samples. The performance of these method was evaluated in terms of Student's t-test and variance ratio F-test to find out the significance of proposed methods over the reference method. The combination of pharmaceutical drugs reagents with low concentration create some unique green chemical analyses.

Singular-Arc Time-Optimal Trajectory of Aircraft in Two-Dimensional Wind Field

NASA Technical Reports Server (NTRS)

Nguyen, Nhan

2006-01-01

This paper presents a study of a minimum time-to-climb trajectory analysis for aircraft flying in a two-dimensional altitude dependent wind field. The time optimal control problem possesses a singular control structure when the lift coefficient is taken as a control variable. A singular arc analysis is performed to obtain an optimal control solution on the singular arc. Using a time-scale separation with the flight path angle treated as a fast state, the dimensionality of the optimal control solution is reduced by eliminating the lift coefficient control. A further singular arc analysis is used to decompose the original optimal control solution into the flight path angle solution and a trajectory solution as a function of the airspeed and altitude. The optimal control solutions for the initial and final climb segments are computed using a shooting method with known starting values on the singular arc The numerical results of the shooting method show that the optimal flight path angle on the initial and final climb segments are constant. The analytical approach provides a rapid means for analyzing a time optimal trajectory for aircraft performance.

Heparin removal by ecteola-cellulose pre-treatment enables the use of plasma samples for accurate measurement of anti-Yellow fever virus neutralizing antibodies.

PubMed

Campi-Azevedo, Ana Carolina; Peruhype-Magalhães, Vanessa; Coelho-Dos-Reis, Jordana Grazziela; Costa-Pereira, Christiane; Yamamura, Anna Yoshida; Lima, Sheila Maria Barbosa de; Simões, Marisol; Campos, Fernanda Magalhães Freire; de Castro Zacche Tonini, Aline; Lemos, Elenice Moreira; Brum, Ricardo Cristiano; de Noronha, Tatiana Guimarães; Freire, Marcos Silva; Maia, Maria de Lourdes Sousa; Camacho, Luiz Antônio Bastos; Rios, Maria; Chancey, Caren; Romano, Alessandro; Domingues, Carla Magda; Teixeira-Carvalho, Andréa; Martins-Filho, Olindo Assis

2017-09-01

Technological innovations in vaccinology have recently contributed to bring about novel insights for the vaccine-induced immune response. While the current protocols that use peripheral blood samples may provide abundant data, a range of distinct components of whole blood samples are required and the different anticoagulant systems employed may impair some properties of the biological sample and interfere with functional assays. Although the interference of heparin in functional assays for viral neutralizing antibodies such as the functional plaque-reduction neutralization test (PRNT), considered the gold-standard method to assess and monitor the protective immunity induced by the Yellow fever virus (YFV) vaccine, has been well characterized, the development of pre-analytical treatments is still required for the establishment of optimized protocols. The present study intended to optimize and evaluate the performance of pre-analytical treatment of heparin-collected blood samples with ecteola-cellulose (ECT) to provide accurate measurement of anti-YFV neutralizing antibodies, by PRNT. The study was designed in three steps, including: I. Problem statement; II. Pre-analytical steps; III. Analytical steps. Data confirmed the interference of heparin on PRNT reactivity in a dose-responsive fashion. Distinct sets of conditions for ECT pre-treatment were tested to optimize the heparin removal. The optimized protocol was pre-validated to determine the effectiveness of heparin plasma:ECT treatment to restore the PRNT titers as compared to serum samples. The validation and comparative performance was carried out by using a large range of serum vs heparin plasma:ECT 1:2 paired samples obtained from unvaccinated and 17DD-YFV primary vaccinated subjects. Altogether, the findings support the use of heparin plasma:ECT samples for accurate measurement of anti-YFV neutralizing antibodies. Copyright © 2017 Elsevier B.V. All rights reserved.

Design and Optimization of AlN based RF MEMS Switches

NASA Astrophysics Data System (ADS)

Hasan Ziko, Mehadi; Koel, Ants

2018-05-01

Radio frequency microelectromechanical system (RF MEMS) switch technology might have potential to replace the semiconductor technology in future communication systems as well as communication satellites, wireless and mobile phones. This study is to explore the possibilities of RF MEMS switch design and optimization with aluminium nitride (AlN) thin film as the piezoelectric actuation material. Achieving low actuation voltage and high contact force with optimal geometry using the principle of piezoelectric effect is the main motivation for this research. Analytical and numerical modelling of single beam type RF MEMS switch used to analyse the design parameters and optimize them for the minimum actuation voltage and high contact force. An analytical model using isotropic AlN material properties used to obtain the optimal parameters. The optimized geometry of the device length, width and thickness are 2000 µm, 500 µm and 0.6 µm respectively obtained for the single beam RF MEMS switch. Low actuation voltage and high contact force with optimal geometry are less than 2 Vand 100 µN obtained by analytical analysis. Additionally, the single beam RF MEMS switch are optimized and validated by comparing the analytical and finite element modelling (FEM) analysis.

Approximate approach for optimization space flights with a low thrust on the basis of sufficient optimality conditions

NASA Astrophysics Data System (ADS)

Salmin, Vadim V.

2017-01-01

Flight mechanics with a low-thrust is a new chapter of mechanics of space flight, considered plurality of all problems trajectory optimization and movement control laws and the design parameters of spacecraft. Thus tasks associated with taking into account the additional factors in mathematical models of the motion of spacecraft becomes increasingly important, as well as additional restrictions on the possibilities of the thrust vector control. The complication of the mathematical models of controlled motion leads to difficulties in solving optimization problems. Author proposed methods of finding approximate optimal control and evaluating their optimality based on analytical solutions. These methods are based on the principle of extending the class of admissible states and controls and sufficient conditions for the absolute minimum. Developed procedures of the estimation enabling to determine how close to the optimal founded solution, and indicate ways to improve them. Authors describes procedures of estimate for approximately optimal control laws for space flight mechanics problems, in particular for optimization flight low-thrust between the circular non-coplanar orbits, optimization the control angle and trajectory movement of the spacecraft during interorbital flights, optimization flights with low-thrust between arbitrary elliptical orbits Earth satellites.

X-ray optics simulation and beamline design for the APS upgrade

NASA Astrophysics Data System (ADS)

Shi, Xianbo; Reininger, Ruben; Harder, Ross; Haeffner, Dean

2017-08-01

The upgrade of the Advanced Photon Source (APS) to a Multi-Bend Achromat (MBA) will increase the brightness of the APS by between two and three orders of magnitude. The APS upgrade (APS-U) project includes a list of feature beamlines that will take full advantage of the new machine. Many of the existing beamlines will be also upgraded to profit from this significant machine enhancement. Optics simulations are essential in the design and optimization of these new and existing beamlines. In this contribution, the simulation tools used and developed at APS, ranging from analytical to numerical methods, are summarized. Three general optical layouts are compared in terms of their coherence control and focusing capabilities. The concept of zoom optics, where two sets of focusing elements (e.g., CRLs and KB mirrors) are used to provide variable beam sizes at a fixed focal plane, is optimized analytically. The effects of figure errors on the vertical spot size and on the local coherence along the vertical direction of the optimized design are investigated.

Shape optimization using a NURBS-based interface-enriched generalized FEM

DOE PAGES

Najafi, Ahmad R.; Safdari, Masoud; Tortorelli, Daniel A.; ...

2016-11-26

This study presents a gradient-based shape optimization over a fixed mesh using a non-uniform rational B-splines-based interface-enriched generalized finite element method, applicable to multi-material structures. In the proposed method, non-uniform rational B-splines are used to parameterize the design geometry precisely and compactly by a small number of design variables. An analytical shape sensitivity analysis is developed to compute derivatives of the objective and constraint functions with respect to the design variables. Subtle but important new terms involve the sensitivity of shape functions and their spatial derivatives. As a result, verification and illustrative problems are solved to demonstrate the precision andmore » capability of the method.« less

Simultaneous analysis of multiple classes of antimicrobials in environmental water samples using SPE coupled with UHPLC-ESI-MS/MS and isotope dilution.

PubMed

Tran, Ngoc Han; Chen, Hongjie; Do, Thanh Van; Reinhard, Martin; Ngo, Huu Hao; He, Yiliang; Gin, Karina Yew-Hoong

2016-10-01

A robust and sensitive analytical method was developed for the simultaneous analysis of 21 target antimicrobials in different environmental water samples. Both single SPE and tandem SPE cartridge systems were investigated to simultaneously extract multiple classes of antimicrobials. Experimental results showed that good extraction efficiencies (84.5-105.6%) were observed for the vast majority of the target analytes when extraction was performed using the tandem SPE cartridge (SB+HR-X) system under an extraction pH of 3.0. HPLC-MS/MS parameters were optimized for simultaneous analysis of all the target analytes in a single injection. Quantification of target antimicrobials in water samples was accomplished using 15 isotopically labeled internal standards (ILISs), which allowed the efficient compensation of the losses of target analytes during sample preparation and correction of matrix effects during UHPLC-MS/MS as well as instrument fluctuations in MS/MS signal intensity. Method quantification limit (MQL) for most target analytes based on SPE was below 5ng/L for surface waters, 10ng/L for treated wastewater effluents, and 15ng/L for raw wastewater. The method was successfully applied to detect and quantify the occurrence of the target analytes in raw influent, treated effluent and surface water samples. Copyright © 2016 Elsevier B.V. All rights reserved.

Prospective regularization design in prior-image-based reconstruction

NASA Astrophysics Data System (ADS)

Dang, Hao; Siewerdsen, Jeffrey H.; Webster Stayman, J.

2015-12-01

Prior-image-based reconstruction (PIBR) methods leveraging patient-specific anatomical information from previous imaging studies and/or sequences have demonstrated dramatic improvements in dose utilization and image quality for low-fidelity data. However, a proper balance of information from the prior images and information from the measurements is required (e.g. through careful tuning of regularization parameters). Inappropriate selection of reconstruction parameters can lead to detrimental effects including false structures and failure to improve image quality. Traditional methods based on heuristics are subject to error and sub-optimal solutions, while exhaustive searches require a large number of computationally intensive image reconstructions. In this work, we propose a novel method that prospectively estimates the optimal amount of prior image information for accurate admission of specific anatomical changes in PIBR without performing full image reconstructions. This method leverages an analytical approximation to the implicitly defined PIBR estimator, and introduces a predictive performance metric leveraging this analytical form and knowledge of a particular presumed anatomical change whose accurate reconstruction is sought. Additionally, since model-based PIBR approaches tend to be space-variant, a spatially varying prior image strength map is proposed to optimally admit changes everywhere in the image (eliminating the need to know change locations a priori). Studies were conducted in both an ellipse phantom and a realistic thorax phantom emulating a lung nodule surveillance scenario. The proposed method demonstrated accurate estimation of the optimal prior image strength while achieving a substantial computational speedup (about a factor of 20) compared to traditional exhaustive search. Moreover, the use of the proposed prior strength map in PIBR demonstrated accurate reconstruction of anatomical changes without foreknowledge of change locations in phantoms where the optimal parameters vary spatially by an order of magnitude or more. In a series of studies designed to explore potential unknowns associated with accurate PIBR, optimal prior image strength was found to vary with attenuation differences associated with anatomical change but exhibited only small variations as a function of the shape and size of the change. The results suggest that, given a target change attenuation, prospective patient-, change-, and data-specific customization of the prior image strength can be performed to ensure reliable reconstruction of specific anatomical changes.

Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method.

PubMed

Nagata, Takeshi; Fedorov, Dmitri G; Li, Hui; Kitaura, Kazuo

2012-05-28

A new energy expression is proposed for the fragment molecular orbital method interfaced with the polarizable continuum model (FMO/PCM). The solvation free energy is shown to be more accurate on a set of representative polypeptides with neutral and charged residues, in comparison to the original formulation at the same level of the many-body expansion of the electrostatic potential determining the apparent surface charges. The analytic first derivative of the energy with respect to nuclear coordinates is formulated at the second-order Møller-Plesset (MP2) perturbation theory level combined with PCM, for which we derived coupled perturbed Hartree-Fock equations. The accuracy of the analytic gradient is demonstrated on test calculations in comparison to numeric gradient. Geometry optimization of the small Trp-cage protein (PDB: 1L2Y) is performed with FMO/PCM/6-31(+)G(d) at the MP2 and restricted Hartree-Fock with empirical dispersion (RHF/D). The root mean square deviations between the FMO optimized and NMR experimental structure are found to be 0.414 and 0.426 Å for RHF/D and MP2, respectively. The details of the hydrogen bond network in the Trp-cage protein are revealed.

Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method

NASA Astrophysics Data System (ADS)

Nagata, Takeshi; Fedorov, Dmitri G.; Li, Hui; Kitaura, Kazuo

2012-05-01

A new energy expression is proposed for the fragment molecular orbital method interfaced with the polarizable continuum model (FMO/PCM). The solvation free energy is shown to be more accurate on a set of representative polypeptides with neutral and charged residues, in comparison to the original formulation at the same level of the many-body expansion of the electrostatic potential determining the apparent surface charges. The analytic first derivative of the energy with respect to nuclear coordinates is formulated at the second-order Møller-Plesset (MP2) perturbation theory level combined with PCM, for which we derived coupled perturbed Hartree-Fock equations. The accuracy of the analytic gradient is demonstrated on test calculations in comparison to numeric gradient. Geometry optimization of the small Trp-cage protein (PDB: 1L2Y) is performed with FMO/PCM/6-31(+)G(d) at the MP2 and restricted Hartree-Fock with empirical dispersion (RHF/D). The root mean square deviations between the FMO optimized and NMR experimental structure are found to be 0.414 and 0.426 Å for RHF/D and MP2, respectively. The details of the hydrogen bond network in the Trp-cage protein are revealed.

Thermal gravitational separation of ternary mixture n-dodecane/isobutylbenzene/tetralin components in a porous medium

NASA Astrophysics Data System (ADS)

Larabi, Mohamed Aziz; Mutschler, Dimitri; Mojtabi, Abdelkader

2016-06-01

Our present work focuses on the coupling between thermal diffusion and convection in order to improve the thermal gravitational separation of mixture components. The separation phenomenon was studied in a porous medium contained in vertical columns. We performed analytical and numerical simulations to corroborate the experimental measurements of the thermal diffusion coefficients of ternary mixture n-dodecane, isobutylbenzene, and tetralin obtained in microgravity in the international space station. Our approach corroborates the existing data published in the literature. The authors show that it is possible to quantify and to optimize the species separation for ternary mixtures. The authors checked, for ternary mixtures, the validity of the "forgotten effect hypothesis" established for binary mixtures by Furry, Jones, and Onsager. Two complete and different analytical resolution methods were used in order to describe the separation in terms of Lewis numbers, the separation ratios, the cross-diffusion coefficients, and the Rayleigh number. The analytical model is based on the parallel flow approximation. In order to validate this model, a numerical simulation was performed using the finite element method. From our new approach to vertical separation columns, new relations for mass fraction gradients and the optimal Rayleigh number for each component of the ternary mixture were obtained.

Replica Approach for Minimal Investment Risk with Cost

NASA Astrophysics Data System (ADS)

Shinzato, Takashi

2018-06-01

In the present work, the optimal portfolio minimizing the investment risk with cost is discussed analytically, where an objective function is constructed in terms of two negative aspects of investment, the risk and cost. We note the mathematical similarity between the Hamiltonian in the mean-variance model and the Hamiltonians in the Hopfield model and the Sherrington-Kirkpatrick model, show that we can analyze this portfolio optimization problem by using replica analysis, and derive the minimal investment risk with cost and the investment concentration of the optimal portfolio. Furthermore, we validate our proposed method through numerical simulations.

Constrained Burn Optimization for the International Space Station

NASA Technical Reports Server (NTRS)

Brown, Aaron J.; Jones, Brandon A.

2017-01-01

In long-term trajectory planning for the International Space Station (ISS), translational burns are currently targeted sequentially to meet the immediate trajectory constraints, rather than simultaneously to meet all constraints, do not employ gradient-based search techniques, and are not optimized for a minimum total deltav (v) solution. An analytic formulation of the constraint gradients is developed and used in an optimization solver to overcome these obstacles. Two trajectory examples are explored, highlighting the advantage of the proposed method over the current approach, as well as the potential v and propellant savings in the event of propellant shortages.

The technological raw material heating furnaces operation efficiency improving issue

NASA Astrophysics Data System (ADS)

Paramonov, A. M.

2017-08-01

The issue of fuel oil applying efficiency improving in the technological raw material heating furnaces by means of its combustion intensification is considered in the paper. The technical and economic optimization problem of the fuel oil heating before combustion is solved. The fuel oil heating optimal temperature defining method and algorithm analytically considering the correlation of thermal, operating parameters and discounted costs for the heating furnace were developed. The obtained optimization functionality provides the heating furnace appropriate thermal indices achievement at minimum discounted costs. The carried out research results prove the expediency of the proposed solutions using.

Comparison of two microextraction methods based on solidification of floating organic droplet for the determination of multiclass analytes in river water samples by liquid chromatography tandem mass spectrometry using Central Composite Design.

PubMed

Asati, Ankita; Satyanarayana, G N V; Patel, Devendra K

2017-09-01

Two low density organic solvents based liquid-liquid microextraction methods, namely Vortex assisted liquid-liquid microextraction based on solidification of floating organic droplet (VALLME-SFO) and Dispersive liquid-liquid microextraction based on solidification of floating organic droplet(DLLME-SFO) have been compared for the determination of multiclass analytes (pesticides, plasticizers, pharmaceuticals and personal care products) in river water samples by using liquid chromatography tandem mass spectrometry (LC-MS/MS). The effect of various experimental parameters on the efficiency of the two methods and their optimum values were studied with the aid of Central Composite Design (CCD) and Response Surface Methodology(RSM). Under optimal conditions, VALLME-SFO was validated in terms of limit of detection, limit of quantification, dynamic linearity range, determination of coefficient, enrichment factor and extraction recovery for which the respective values were (0.011-0.219ngmL -1 ), (0.035-0.723ngmL -1 ), (0.050-0.500ngmL -1 ), (R 2 =0.992-0.999), (40-56), (80-106%). However, when the DLLME-SFO method was validated under optimal conditions, the range of values of limit of detection, limit of quantification, dynamic linearity range, determination of coefficient, enrichment factor and extraction recovery were (0.025-0.377ngmL -1 ), (0.083-1.256ngmL -1 ), (0.100-1.000ngmL -1 ), (R 2 =0.990-0.999), (35-49), (69-98%) respectively. Interday and intraday precisions were calculated as percent relative standard deviation (%RSD) and the values were ≤15% for VALLME-SFO and DLLME-SFO methods. Both methods were successfully applied for determining multiclass analytes in river water samples. Copyright © 2017 Elsevier B.V. All rights reserved.

Scope of Gradient and Genetic Algorithms in Multivariable Function Optimization

NASA Technical Reports Server (NTRS)

Shaykhian, Gholam Ali; Sen, S. K.

2007-01-01

Global optimization of a multivariable function - constrained by bounds specified on each variable and also unconstrained - is an important problem with several real world applications. Deterministic methods such as the gradient algorithms as well as the randomized methods such as the genetic algorithms may be employed to solve these problems. In fact, there are optimization problems where a genetic algorithm/an evolutionary approach is preferable at least from the quality (accuracy) of the results point of view. From cost (complexity) point of view, both gradient and genetic approaches are usually polynomial-time; there are no serious differences in this regard, i.e., the computational complexity point of view. However, for certain types of problems, such as those with unacceptably erroneous numerical partial derivatives and those with physically amplified analytical partial derivatives whose numerical evaluation involves undesirable errors and/or is messy, a genetic (stochastic) approach should be a better choice. We have presented here the pros and cons of both the approaches so that the concerned reader/user can decide which approach is most suited for the problem at hand. Also for the function which is known in a tabular form, instead of an analytical form, as is often the case in an experimental environment, we attempt to provide an insight into the approaches focusing our attention toward accuracy. Such an insight will help one to decide which method, out of several available methods, should be employed to obtain the best (least error) output. *

A highly selective nanocomposite based on MIP for curcumin trace levels quantification in food samples and human plasma following optimization by central composite design.

PubMed

Bahrani, Sonia; Ghaedi, Mehrorang; Khoshnood Mansoorkhani, Mohammad Javad; Ostovan, Abbas

2017-01-01

A selective and rapid method was developed for quantification of curcumin in human plasma and food samples using molecularly imprinted magnetic multiwalled carbon nanotubes (MMWCNTs) which was characterized with EDX and FESEM. The role of sorbent mass, volume of eluent and sonication time on response in solid phase microextraction procedure were optimized by central composite design (CCD) combined with response surface methodology (RSM) using Statistica. Preliminary experiments reveal that among different solvents, methanol:dimethyl sulfoxide (4:1V/V) led to efficient and quantitative elution of analyte. A reversed-phase high performance liquid chromatographic technique with UV detection (HPLC-UV) was applied for detection of curcumin content. The assay procedure involves chromatographic separation on analytical Nucleosil C18 column (250×4.6mm I.D., 5μm particle size) at ambient temperature with acetonitrile-water adjusted at pH=4.0 (20:80, v/v) as mobile phase at flow rate of 1.0mLmin -1 , while UV detector was set at 420nm. Under optimized conditions, the method demonstrated linear calibration curve with good detection limit (0.028ngmL -1 ) and R 2 =0.9983. The proposed method was successfully applied to biological fluid and food samples including ginger powder, curry powder, and turmeric powder. Copyright © 2016. Published by Elsevier B.V.

Direct Multiple Shooting Optimization with Variable Problem Parameters

NASA Technical Reports Server (NTRS)

Whitley, Ryan J.; Ocampo, Cesar A.

2009-01-01

Taking advantage of a novel approach to the design of the orbital transfer optimization problem and advanced non-linear programming algorithms, several optimal transfer trajectories are found for problems with and without known analytic solutions. This method treats the fixed known gravitational constants as optimization variables in order to reduce the need for an advanced initial guess. Complex periodic orbits are targeted with very simple guesses and the ability to find optimal transfers in spite of these bad guesses is successfully demonstrated. Impulsive transfers are considered for orbits in both the 2-body frame as well as the circular restricted three-body problem (CRTBP). The results with this new approach demonstrate the potential for increasing robustness for all types of orbit transfer problems.

Simultaneous quantitative analysis of olmesartan, amlodipine and hydrochlorothiazide in their combined dosage form utilizing classical and alternating least squares based chemometric methods.

PubMed

Darwish, Hany W; Bakheit, Ahmed H; Abdelhameed, Ali S

2016-03-01

Simultaneous spectrophotometric analysis of a multi-component dosage form of olmesartan, amlodipine and hydrochlorothiazide used for the treatment of hypertension has been carried out using various chemometric methods. Multivariate calibration methods include classical least squares (CLS) executed by net analyte processing (NAP-CLS), orthogonal signal correction (OSC-CLS) and direct orthogonal signal correction (DOSC-CLS) in addition to multivariate curve resolution-alternating least squares (MCR-ALS). Results demonstrated the efficiency of the proposed methods as quantitative tools of analysis as well as their qualitative capability. The three analytes were determined precisely using the aforementioned methods in an external data set and in a dosage form after optimization of experimental conditions. Finally, the efficiency of the models was validated via comparison with the partial least squares (PLS) method in terms of accuracy and precision.

Simultaneous determination of 11 antibiotics and their main metabolites from four different groups by reversed-phase high-performance liquid chromatography-diode array-fluorescence (HPLC-DAD-FLD) in human urine samples.

PubMed

Fernandez-Torres, R; Consentino, M Olías; Lopez, M A Bello; Mochon, M Callejon

2010-05-15

A new, accurate and sensitive reversed-phase high-performance liquid chromatography (RP-HPLC) as analytical method for the quantitative determination of 11 antibiotics (drugs) and the main metabolites of five of them present in human urine has been worked out, optimized and validated. The analytes belong to four different groups of antibiotics (sulfonamides, tetracyclines, penicillins and anphenicols). The analyzed compounds were sulfadiazine (SDI) and its N(4)-acetylsulfadiazine (NDI) metabolite, sulfamethazine (SMZ) and its N(4)-acetylsulfamethazine (NMZ), sulfamerazine (SMR) and its N(4)-acetylsulfamerazine (NMR), sulfamethoxazole (SMX), trimetroprim (TMP), amoxicillin (AMX) and its main metabolite amoxicilloic acid (AMA), ampicillin (AMP) and its main metabolite ampicilloic acid (APA), chloramphenicol (CLF), thiamphenicol (TIF), oxytetracycline (OXT) and chlortetracycline (CLT). For HPLC analysis, diode array (DAD) and fluorescence (FLD) detectors were used. The separation of the analyzed compounds was conducted by means of a Phenomenex Gemini C(18) (150mm x 4.6mm I.D., particle size 5microm) analytical column with LiChroCART LiChrospher C(18) (4mm x 4mm, particle size 5microm) guard column. Analyzed drugs were determined within 34min using formic acid 0.1% in water and acetonitrile in gradient elution mode as mobile phase. A linear response was observed for all compounds in the range of concentration studied. Two procedures were optimized for sample preparation: a direct treatment with methanol and acetonitrile and a solid phase extraction procedure using Bond Elut Plexa columns. The method was applied to the determination of the analytes in human urine from volunteers under treatment with different pharmaceutical formulations. This method can be successfully applied to routine determination of all these drugs in human urine samples.

Cloud point extraction thermospray flame quartz furnace atomic absorption spectrometry for determination of ultratrace cadmium in water and urine

NASA Astrophysics Data System (ADS)

Wu, Peng; Zhang, Yunchang; Lv, Yi; Hou, Xiandeng

2006-12-01

A simple, low cost and highly sensitive method based on cloud point extraction (CPE) for separation/preconcentration and thermospray flame quartz furnace atomic absorption spectrometry was proposed for the determination of ultratrace cadmium in water and urine samples. The analytical procedure involved the formation of analyte-entrapped surfactant micelles by mixing the analyte solution with an ammonium pyrrolidinedithiocarbamate (APDC) solution and a Triton X-114 solution. When the temperature of the system was higher than the cloud point of Triton X-114, the complex of cadmium-PDC entered the surfactant-rich phase and thus separation of the analyte from the matrix was achieved. Under optimal chemical and instrumental conditions, the limit of detection was 0.04 μg/L for cadmium with a sample volume of 10 mL. The analytical results of cadmium in water and urine samples agreed well with those by ICP-MS.

Flow analysis and design optimization methods for nozzle afterbody of a hypersonic vehicle

NASA Technical Reports Server (NTRS)

Baysal, Oktay

1991-01-01

This report summarizes the methods developed for the aerodynamic analysis and the shape optimization of the nozzle-afterbody section of a hypersonic vehicle. Initially, exhaust gases were assumed to be air. Internal-external flows around a single scramjet module were analyzed by solving the three dimensional Navier-Stokes equations. Then, exhaust gases were simulated by a cold mixture of Freon and Argon. Two different models were used to compute these multispecies flows as they mixed with the hypersonic airflow. Surface and off-surface properties were successfully compared with the experimental data. In the second phase of this project, the Aerodynamic Design Optimization with Sensitivity analysis (ADOS) was developed. Pre and post optimization sensitivity coefficients were derived and used in this quasi-analytical method. These coefficients were also used to predict inexpensively the flow field around a changed shape when the flow field of an unchanged shape was given. Starting with totally arbitrary initial afterbody shapes, independent computations were converged to the same optimum shape, which rendered the maximum axial thrust.

Sorbent-based sampling methods for volatile and semi-volatile organic compounds in air. Part 2. Sorbent selection and other aspects of optimizing air monitoring methods.

PubMed

Woolfenden, Elizabeth

2010-04-16

Sorbent tubes/traps are widely used in combination with gas chromatographic (GC) analytical methods to monitor the vapour-phase fraction of organic compounds in air. Applications range from atmospheric research and ambient air monitoring (indoor and outdoor) to occupational hygiene (personal exposure assessment) and measuring chemical emission levels. Part 1 of this paper reviewed the main sorbent-based air sampling strategies including active (pumped) tube monitoring, diffusive (passive) sampling onto sorbent tubes/cartridges plus sorbent trapping/focusing of whole air samples that are either collected in containers (such as canisters or bags) or monitored online. Options for subsequent extraction and transfer to GC(MS) analysis were also summarised and the trend to thermal desorption (TD)-based methods and away from solvent extraction was explained. As a result of this trend, demand for TD-compatible sorbents (alternatives to traditional charcoal) is growing. Part 2 of this paper therefore continues with a summary of TD-compatible sorbents, their respective advantages and limitations and considerations for sorbent selection. Other analytical considerations for optimizing sorbent-based air monitoring methods are also discussed together with recent technical developments and sampling accessories which have extended the application range of sorbent trapping technology generally. Copyright 2010 Elsevier B.V. All rights reserved.

CCS Site Optimization by Applying a Multi-objective Evolutionary Algorithm to Semi-Analytical Leakage Models

NASA Astrophysics Data System (ADS)

Cody, B. M.; Gonzalez-Nicolas, A.; Bau, D. A.

2011-12-01

Carbon capture and storage (CCS) has been proposed as a method of reducing global carbon dioxide (CO2) emissions. Although CCS has the potential to greatly retard greenhouse gas loading to the atmosphere while cleaner, more sustainable energy solutions are developed, there is a possibility that sequestered CO2 may leak and intrude into and adversely affect groundwater resources. It has been reported [1] that, while CO2 intrusion typically does not directly threaten underground drinking water resources, it may cause secondary effects, such as the mobilization of hazardous inorganic constituents present in aquifer minerals and changes in pH values. These risks must be fully understood and minimized before CCS project implementation. Combined management of project resources and leakage risk is crucial for the implementation of CCS. In this work, we present a method of: (a) minimizing the total CCS cost, the summation of major project costs with the cost associated with CO2 leakage; and (b) maximizing the mass of injected CO2, for a given proposed sequestration site. Optimization decision variables include the number of CO2 injection wells, injection rates, and injection well locations. The capital and operational costs of injection wells are directly related to injection well depth, location, injection flow rate, and injection duration. The cost of leakage is directly related to the mass of CO2 leaked through weak areas, such as abandoned oil wells, in the cap rock layers overlying the injected formation. Additional constraints on fluid overpressure caused by CO2 injection are imposed to maintain predefined effective stress levels that prevent cap rock fracturing. Here, both mass leakage and fluid overpressure are estimated using two semi-analytical models based upon work by [2,3]. A multi-objective evolutionary algorithm coupled with these semi-analytical leakage flow models is used to determine Pareto-optimal trade-off sets giving minimum total cost vs. maximum mass of CO2 sequestered. This heuristic optimization method is chosen because of its robustness in optimizing large-scale, highly non-linear problems. Trade-off curves are developed for multiple fictional sites with the intent of clarifying how variations in domain characteristics (aquifer thickness, aquifer and weak cap rock permeability, the number of weak cap rock areas, and the number of aquifer-cap rock layers) affect Pareto-optimal fronts. Computational benefits of using semi-analytical leakage models are explored and discussed. [1] Birkholzer, J. (2008) "Research Project on CO2 Geological Storage and Groundwater Resources: Water Quality Effects Caused by CO2 Intrusion into Shallow Groundwater" Berkeley (CA): Lawrence Berkeley National Laboratory (US); 2008 Oct. 473 p. Report No.: 510-486-7134. [2] Celia, M.A. and Nordbotten, J.M. (2011) "Field-scale application of a semi-analytical model for estimation of CO2 and brine leakage along old wells" International Journal of Greenhouse Gas Control, 5 (2011), 257-269. [3] Nordbotten, J.M. and Celia, M.A. (2009) "Model for CO2 leakage including multiple geological layers and multiple leaky wells" Environ. Sci. Technol., 43, 743-749.

Generalized bipartite quantum state discrimination problems with sequential measurements

NASA Astrophysics Data System (ADS)

Nakahira, Kenji; Kato, Kentaro; Usuda, Tsuyoshi Sasaki

2018-02-01

We investigate an optimization problem of finding quantum sequential measurements, which forms a wide class of state discrimination problems with the restriction that only local operations and one-way classical communication are allowed. Sequential measurements from Alice to Bob on a bipartite system are considered. Using the fact that the optimization problem can be formulated as a problem with only Alice's measurement and is convex programming, we derive its dual problem and necessary and sufficient conditions for an optimal solution. Our results are applicable to various practical optimization criteria, including the Bayes criterion, the Neyman-Pearson criterion, and the minimax criterion. In the setting of the problem of finding an optimal global measurement, its dual problem and necessary and sufficient conditions for an optimal solution have been widely used to obtain analytical and numerical expressions for optimal solutions. Similarly, our results are useful to obtain analytical and numerical expressions for optimal sequential measurements. Examples in which our results can be used to obtain an analytical expression for an optimal sequential measurement are provided.

Semi-automated solid phase extraction method for the mass spectrometric quantification of 12 specific metabolites of organophosphorus pesticides, synthetic pyrethroids, and select herbicides in human urine.

PubMed

Davis, Mark D; Wade, Erin L; Restrepo, Paula R; Roman-Esteva, William; Bravo, Roberto; Kuklenyik, Peter; Calafat, Antonia M

2013-06-15

Organophosphate and pyrethroid insecticides and phenoxyacetic acid herbicides represent important classes of pesticides applied in commercial and residential settings. Interest in assessing the extent of human exposure to these pesticides exists because of their widespread use and their potential adverse health effects. An analytical method for measuring 12 biomarkers of several of these pesticides in urine has been developed. The target analytes were extracted from one milliliter of urine by a semi-automated solid phase extraction technique, separated from each other and from other urinary biomolecules by reversed-phase high performance liquid chromatography, and detected using tandem mass spectrometry with isotope dilution quantitation. This method can be used to measure all the target analytes in one injection with similar repeatability and detection limits of previous methods which required more than one injection. Each step of the procedure was optimized to produce a robust, reproducible, accurate, precise and efficient method. The required selectivity and sensitivity for trace-level analysis (e.g., limits of detection below 0.5ng/mL) was achieved using a narrow diameter analytical column, higher than unit mass resolution for certain analytes, and stable isotope labeled internal standards. The method was applied to the analysis of 55 samples collected from adult anonymous donors with no known exposure to the target pesticides. This efficient and cost-effective method is adequate to handle the large number of samples required for national biomonitoring surveys. Published by Elsevier B.V.

Profiling LC-DAD-ESI-TOF MS method for the determination of phenolic metabolites from avocado (Persea americana).

PubMed

Hurtado-Fernández, Elena; Carrasco-Pancorbo, Alegría; Fernández-Gutiérrez, Alberto

2011-03-23

A powerful HPLC-DAD-ESI-TOF MS method was established for the efficient identification of the chemical constituents in the methanolic extracts of avocado (Persea americana). Separation and detection conditions were optimized by using a standard mix containing 39 compounds belonging to phenolic acids and different categories of flavonoids, analytes that could be potentially present in the avocado extracts. Optimum LC separation was achieved on a Zorbax Eclipse Plus C18 analytical column (4.6×150 mm, 1.8 μm particle size) by gradient elution with water+acetic acid (0.5%) and acetonitrile as mobile phases, at a flow rate of 1.6 mL/min. The detection was carried out by ultraviolet-visible absorption and ESI-TOF MS. The developed method was applied to the study of 3 different varieties of avocado, and 17 compounds were unequivocally identified with standards. Moreover, around 25 analytes were tentatively identified by taking into account the accuracy and isotopic information provided by TOF MS.

Validated LC–MS-MS Method for Multiresidual Analysis of 13 Illicit Phenethylamines in Amniotic Fluid

PubMed Central

Burrai, Lucia; Nieddu, Maria; Carta, Antonio; Trignano, Claudia; Sanna, Raimonda; Boatto, Gianpiero

2016-01-01

A multi-residue analytical method was developed for the determination in amniotic fluid (AF) of 13 illicit phenethylamines, including 12 compounds never investigated in this matrix before. Samples were subject to solid-phase extraction using; hydrophilic–lipophilic balance cartridges which gave good recoveries and low matrix effects on analysis of the extracts. The quantification was performed by liquid chromatography electrospray tandem mass spectrometry. The water–acetonitrile mobile phase containing 0.1% formic acid, used with a C18 reversed phase column, provided adequate separation, resolution and signal-to-noise ratio for the analytes and the internal standard. The final optimized method was validated according to international guidelines. A monitoring campaign to assess fetal exposure to these 13 substances of abuse has been performed on AF test samples obtained from pregnant women. All mothers (n = 194) reported no use of drugs of abuse during pregnancy, and this was confirmed by the analytical data. PMID:26755540

Silicon carbide nanomaterial as a coating for solid-phase microextraction.

PubMed

Tian, Yu; Feng, Juanjuan; Wang, Xiuqin; Sun, Min; Luo, Chuannan

2018-01-26

Silicon carbide has excellent properties, such as corrosion resistance, high strength, oxidation resistance, high temperature, and so on. Based on these properties, silicon carbide was coated on stainless-steel wire and used as a solid-phase microextraction coating, and polycyclic aromatic hydrocarbons were employed as model analytes. Using gas chromatography, some important factors that affect the extraction efficiency were optimized one by one, and an analytical method was established. The analytical method showed wide linear ranges (0.1-30, 0.03-30, and 0.01-30 μg/L) with satisfactory correlation coefficients (0.9922-0.9966) and low detection limits (0.003-0.03 μg/L). To investigate the practical application of the method, rainwater and cigarette ash aqueous solution were collected as real samples for extraction and detection. The results indicate that silicon carbide has excellent application in the field of solid-phase microextraction. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A complete analytical solution for the inverse instantaneous kinematics of a spherical-revolute-spherical (7R) redundant manipulator

NASA Technical Reports Server (NTRS)

Podhorodeski, R. P.; Fenton, R. G.; Goldenberg, A. A.

1989-01-01

Using a method based upon resolving joint velocities using reciprocal screw quantities, compact analytical expressions are generated for the inverse solution of the joint rates of a seven revolute (spherical-revolute-spherical) manipulator. The method uses a sequential decomposition of screw coordinates to identify reciprocal screw quantities used in the resolution of a particular joint rate solution, and also to identify a Jacobian null-space basis used for the direct solution of optimal joint rates. The results of the screw decomposition are used to study special configurations of the manipulator, generating expressions for the inverse velocity solution for all non-singular configurations of the manipulator, and identifying singular configurations and their characteristics. Two functions are therefore served: a new general method for the solution of the inverse velocity problem is presented; and complete analytical expressions are derived for the resolution of the joint rates of a seven degree of freedom manipulator useful for telerobotic and industrial robotic application.

Solvent microextraction-flame atomic absorption spectrometry (SME-FAAS) for determination of ultratrace amounts of cadmium in meat and fish samples.

PubMed

Goudarzi, Nasser

2009-02-11

A simple, low cost and highly sensitive method based on solvent microextraction (SME) for separation/preconcentration and flame atomic absorption spectrometry (FAAS) was proposed for the determination of ultratrace amounts of cadmium in meat and fish samples. The analytical procedure involved the formation of a hydrophobic complex by mixing the analyte solution with an ammonium pyrrolidinedithiocarbamate (APDC) solution. In suitable conditions, the complex of cadmium-APDC entered the micro organic phase, and thus, separation of the analyte from the matrix was achieved. Under optimal chemical and instrumental conditions, a detection limit (3 sigma) of 0.8 ng L(-1) and an enrichment factor of 93 were achieved. The relative standard deviation for the method was found to be 2.2% for Cd. The interference effects of some anions and cations were also investigated. The developed method has been applied to the determination of trace Cd in meat and fish samples.

Customized Steady-State Constraints for Parameter Estimation in Non-Linear Ordinary Differential Equation Models

PubMed Central

Rosenblatt, Marcus; Timmer, Jens; Kaschek, Daniel

2016-01-01

Ordinary differential equation models have become a wide-spread approach to analyze dynamical systems and understand underlying mechanisms. Model parameters are often unknown and have to be estimated from experimental data, e.g., by maximum-likelihood estimation. In particular, models of biological systems contain a large number of parameters. To reduce the dimensionality of the parameter space, steady-state information is incorporated in the parameter estimation process. For non-linear models, analytical steady-state calculation typically leads to higher-order polynomial equations for which no closed-form solutions can be obtained. This can be circumvented by solving the steady-state equations for kinetic parameters, which results in a linear equation system with comparatively simple solutions. At the same time multiplicity of steady-state solutions is avoided, which otherwise is problematic for optimization. When solved for kinetic parameters, however, steady-state constraints tend to become negative for particular model specifications, thus, generating new types of optimization problems. Here, we present an algorithm based on graph theory that derives non-negative, analytical steady-state expressions by stepwise removal of cyclic dependencies between dynamical variables. The algorithm avoids multiple steady-state solutions by construction. We show that our method is applicable to most common classes of biochemical reaction networks containing inhibition terms, mass-action and Hill-type kinetic equations. Comparing the performance of parameter estimation for different analytical and numerical methods of incorporating steady-state information, we show that our approach is especially well-tailored to guarantee a high success rate of optimization. PMID:27243005

Customized Steady-State Constraints for Parameter Estimation in Non-Linear Ordinary Differential Equation Models.

PubMed

Rosenblatt, Marcus; Timmer, Jens; Kaschek, Daniel

2016-01-01

Ordinary differential equation models have become a wide-spread approach to analyze dynamical systems and understand underlying mechanisms. Model parameters are often unknown and have to be estimated from experimental data, e.g., by maximum-likelihood estimation. In particular, models of biological systems contain a large number of parameters. To reduce the dimensionality of the parameter space, steady-state information is incorporated in the parameter estimation process. For non-linear models, analytical steady-state calculation typically leads to higher-order polynomial equations for which no closed-form solutions can be obtained. This can be circumvented by solving the steady-state equations for kinetic parameters, which results in a linear equation system with comparatively simple solutions. At the same time multiplicity of steady-state solutions is avoided, which otherwise is problematic for optimization. When solved for kinetic parameters, however, steady-state constraints tend to become negative for particular model specifications, thus, generating new types of optimization problems. Here, we present an algorithm based on graph theory that derives non-negative, analytical steady-state expressions by stepwise removal of cyclic dependencies between dynamical variables. The algorithm avoids multiple steady-state solutions by construction. We show that our method is applicable to most common classes of biochemical reaction networks containing inhibition terms, mass-action and Hill-type kinetic equations. Comparing the performance of parameter estimation for different analytical and numerical methods of incorporating steady-state information, we show that our approach is especially well-tailored to guarantee a high success rate of optimization.

Simultaneous determination of glucose, triglycerides, urea, cholesterol, albumin and total protein in human plasma by Fourier transform infrared spectroscopy: direct clinical biochemistry without reagents.

PubMed

Jessen, Torben E; Höskuldsson, Agnar T; Bjerrum, Poul J; Verder, Henrik; Sørensen, Lars; Bratholm, Palle S; Christensen, Bo; Jensen, Lene S; Jensen, Maria A B

2014-09-01

Direct measurement of chemical constituents in complex biologic matrices without the use of analyte specific reagents could be a step forward toward the simplification of clinical biochemistry. Problems related to reagents such as production errors, improper handling, and lot-to-lot variations would be eliminated as well as errors occurring during assay execution. We describe and validate a reagent free method for direct measurement of six analytes in human plasma based on Fourier-transform infrared spectroscopy (FTIR). Blood plasma is analyzed without any sample preparation. FTIR spectrum of the raw plasma is recorded in a sampling cuvette specially designed for measurement of aqueous solutions. For each analyte, a mathematical calibration process is performed by a stepwise selection of wavelengths giving the optimal least-squares correlation between the measured FTIR signal and the analyte concentration measured by conventional clinical reference methods. The developed calibration algorithms are subsequently evaluated for their capability to predict the concentration of the six analytes in blinded patient samples. The correlation between the six FTIR methods and corresponding reference methods were 0.87

Optimization of the scheme for natural ecology planning of urban rivers based on ANP (analytic network process) model.

PubMed

Zhang, Yichuan; Wang, Jiangping

2015-07-01

Rivers serve as a highly valued component in ecosystem and urban infrastructures. River planning should follow basic principles of maintaining or reconstructing the natural landscape and ecological functions of rivers. Optimization of planning scheme is a prerequisite for successful construction of urban rivers. Therefore, relevant studies on optimization of scheme for natural ecology planning of rivers is crucial. In the present study, four planning schemes for Zhaodingpal River in Xinxiang City, Henan Province were included as the objects for optimization. Fourteen factors that influenced the natural ecology planning of urban rivers were selected from five aspects so as to establish the ANP model. The data processing was done using Super Decisions software. The results showed that important degree of scheme 3 was highest. A scientific, reasonable and accurate evaluation of schemes could be made by ANP method on natural ecology planning of urban rivers. This method could be used to provide references for sustainable development and construction of urban rivers. ANP method is also suitable for optimization of schemes for urban green space planning and design.

Optimization and validation of a method for the determination of the refractive index of milk serum based on the reaction between milk and copper(II) sulfate to detect milk dilutions.

PubMed

Rezende, Patrícia Sueli; Carmo, Geraldo Paulo do; Esteves, Eduardo Gonçalves

2015-06-01

We report the use of a method to determine the refractive index of copper(II) serum (RICS) in milk as a tool to detect the fraudulent addition of water. This practice is highly profitable, unlawful, and difficult to deter. The method was optimized and validated and is simple, fast and robust. The optimized method yielded statistically equivalent results compared to the reference method with an accuracy of 0.4% and quadrupled analytical throughput. Trueness, precision (repeatability and intermediate precision) and ruggedness are determined to be satisfactory at a 95.45% confidence level. The expanded uncertainty of the measurement was ±0.38°Zeiss at the 95.45% confidence level (k=3.30), corresponding to 1.03% of the minimum measurement expected in adequate samples (>37.00°Zeiss). Copyright © 2015 Elsevier B.V. All rights reserved.

A general method to determine sampling windows for nonlinear mixed effects models with an application to population pharmacokinetic studies.

PubMed

Foo, Lee Kien; McGree, James; Duffull, Stephen

2012-01-01

Optimal design methods have been proposed to determine the best sampling times when sparse blood sampling is required in clinical pharmacokinetic studies. However, the optimal blood sampling time points may not be feasible in clinical practice. Sampling windows, a time interval for blood sample collection, have been proposed to provide flexibility in blood sampling times while preserving efficient parameter estimation. Because of the complexity of the population pharmacokinetic models, which are generally nonlinear mixed effects models, there is no analytical solution available to determine sampling windows. We propose a method for determination of sampling windows based on MCMC sampling techniques. The proposed method attains a stationary distribution rapidly and provides time-sensitive windows around the optimal design points. The proposed method is applicable to determine sampling windows for any nonlinear mixed effects model although our work focuses on an application to population pharmacokinetic models. Copyright © 2012 John Wiley & Sons, Ltd.

[Analyzing and modeling methods of near infrared spectroscopy for in-situ prediction of oil yield from oil shale].

PubMed

Liu, Jie; Zhang, Fu-Dong; Teng, Fei; Li, Jun; Wang, Zhi-Hong

2014-10-01

In order to in-situ detect the oil yield of oil shale, based on portable near infrared spectroscopy analytical technology, with 66 rock core samples from No. 2 well drilling of Fuyu oil shale base in Jilin, the modeling and analyzing methods for in-situ detection were researched. By the developed portable spectrometer, 3 data formats (reflectance, absorbance and K-M function) spectra were acquired. With 4 different modeling data optimization methods: principal component-mahalanobis distance (PCA-MD) for eliminating abnormal samples, uninformative variables elimination (UVE) for wavelength selection and their combina- tions: PCA-MD + UVE and UVE + PCA-MD, 2 modeling methods: partial least square (PLS) and back propagation artificial neural network (BPANN), and the same data pre-processing, the modeling and analyzing experiment were performed to determine the optimum analysis model and method. The results show that the data format, modeling data optimization method and modeling method all affect the analysis precision of model. Results show that whether or not using the optimization method, reflectance or K-M function is the proper spectrum format of the modeling database for two modeling methods. Using two different modeling methods and four different data optimization methods, the model precisions of the same modeling database are different. For PLS modeling method, the PCA-MD and UVE + PCA-MD data optimization methods can improve the modeling precision of database using K-M function spectrum data format. For BPANN modeling method, UVE, UVE + PCA-MD and PCA- MD + UVE data optimization methods can improve the modeling precision of database using any of the 3 spectrum data formats. In addition to using the reflectance spectra and PCA-MD data optimization method, modeling precision by BPANN method is better than that by PLS method. And modeling with reflectance spectra, UVE optimization method and BPANN modeling method, the model gets the highest analysis precision, its correlation coefficient (Rp) is 0.92, and its standard error of prediction (SEP) is 0.69%.

Gesellschaft fuer angewandte Mathematik und Mechanik, Scientific Annual Meeting, Universitaet Stuttgart, Federal Republic of Germany, Apr. 13-17, 1987, Reports

NASA Astrophysics Data System (ADS)

Recent advances in the analytical and numerical treatment of physical and engineering problems are discussed in reviews and reports. Topics addressed include fluid mechanics, numerical methods for differential equations, FEM approaches, and boundary-element methods. Consideration is given to optimization, decision theory, stochastics, actuarial mathematics, applied mathematics and mathematical physics, and numerical analysis.

Net analyte signal-based simultaneous determination of ethanol and water by quartz crystal nanobalance sensor.

PubMed

Mirmohseni, A; Abdollahi, H; Rostamizadeh, K

2007-02-28

Net analyte signal (NAS)-based method called HLA/GO was applied for the selectively determination of binary mixture of ethanol and water by quartz crystal nanobalance (QCN) sensor. A full factorial design was applied for the formation of calibration and prediction sets in the concentration ranges 5.5-22.2 microg mL(-1) for ethanol and 7.01-28.07 microg mL(-1) for water. An optimal time range was selected by procedure which was based on the calculation of the net analyte signal regression plot in any considered time window for each test sample. A moving window strategy was used for searching the region with maximum linearity of NAS regression plot (minimum error indicator) and minimum of PRESS value. On the base of obtained results, the differences on the adsorption profiles in the time range between 1 and 600 s were used to determine mixtures of both compounds by HLA/GO method. The calculation of the net analytical signal using HLA/GO method allows determination of several figures of merit like selectivity, sensitivity, analytical sensitivity and limit of detection, for each component. To check the ability of the proposed method in the selection of linear regions of adsorption profile, a test for detecting non-linear regions of adsorption profile data in the presence of methanol was also described. The results showed that the method was successfully applied for the determination of ethanol and water.

Optimal Medical Equipment Maintenance Service Proposal Decision Support System combining Activity Based Costing (ABC) and the Analytic Hierarchy Process (AHP).

PubMed

da Rocha, Leticia; Sloane, Elliot; M Bassani, Jose

2005-01-01

This study describes a framework to support the choice of the maintenance service (in-house or third party contract) for each category of medical equipment based on: a) the real medical equipment maintenance management system currently used by the biomedical engineering group of the public health system of the Universidade Estadual de Campinas located in Brazil to control the medical equipment maintenance service, b) the Activity Based Costing (ABC) method, and c) the Analytic Hierarchy Process (AHP) method. Results show the cost and performance related to each type of maintenance service. Decision-makers can use these results to evaluate possible strategies for the categories of equipment.

An optimization model for infrared image enhancement method based on p-q norm constrained by saliency value

NASA Astrophysics Data System (ADS)

Fan, Fan; Ma, Yong; Dai, Xiaobing; Mei, Xiaoguang

2018-04-01

Infrared image enhancement is an important and necessary task in the infrared imaging system. In this paper, by defining the contrast in terms of the area between adjacent non-zero histogram, a novel analytical model is proposed to enlarge the areas so that the contrast can be increased. In addition, the analytical model is regularized by a penalty term based on the saliency value to enhance the salient regions as well. Thus, both of the whole images and salient regions can be enhanced, and the rank consistency can be preserved. The comparisons on 8-bit images show that the proposed method can enhance the infrared images with more details.

Gear and Transmission Research at NASA Lewis Research Center

NASA Technical Reports Server (NTRS)

Townsend, Dennis P.

1997-01-01

This paper is a review of some of the research work of the NASA Lewis Research Center Mechanical Components Branch. It includes a brief review of the NASA Lewis Research Center and the Mechanical Components Branch. The research topics discussed are crack propagation of gear teeth, gear noise of spiral bevel and other gears, design optimization methods, methods we have investigated for transmission diagnostics, the analytical and experimental study of gear thermal conditions, the analytical and experimental study of split torque systems, the evaluation of several new advanced gear steels and transmission lubricants and the evaluation of various aircraft transmissions. The area of research needs for gearing and transmissions is also discussed.

Decision Support for Environmental Management of Industrial Non-Hazardous Secondary Materials: New Analytical Methods Combined with Simulation and Optimization Modeling

EPA Science Inventory

Non-hazardous solid materials from industrial processes, once regarded as waste and disposed in landfills, offer numerous environmental and economic advantages when put to beneficial uses (BUs). Proper management of these industrial non-hazardous secondary materials (INSM) requir...

Preanalytics in lung cancer.

PubMed

Warth, Arne; Muley, Thomas; Meister, Michael; Weichert, Wilko

2015-01-01

Preanalytic sampling techniques and preparation of tissue specimens strongly influence analytical results in lung tissue diagnostics both on the morphological but also on the molecular level. However, in contrast to analytics where tremendous achievements in the last decade have led to a whole new portfolio of test methods, developments in preanalytics have been minimal. This is specifically unfortunate in lung cancer, where usually only small amounts of tissue are at hand and optimization in all processing steps is mandatory in order to increase the diagnostic yield. In the following, we provide a comprehensive overview on some aspects of preanalytics in lung cancer from the method of sampling over tissue processing to its impact on analytical test results. We specifically discuss the role of preanalytics in novel technologies like next-generation sequencing and in the state-of the-art cytology preparations. In addition, we point out specific problems in preanalytics which hamper further developments in the field of lung tissue diagnostics.

Supercritical tests of a self-optimizing, variable-Camber wind tunnel model

NASA Technical Reports Server (NTRS)

Levinsky, E. S.; Palko, R. L.

1979-01-01

A testing procedure was used in a 16-foot Transonic Propulsion Wind Tunnel which leads to optimum wing airfoil sections without stopping the tunnel for model changes. Being experimental, the optimum shapes obtained incorporate various three-dimensional and nonlinear viscous and transonic effects not included in analytical optimization methods. The method is a closed-loop, computer-controlled, interactive procedure and employs a Self-Optimizing Flexible Technology wing semispan model that conformally adapts the airfoil section at two spanwise control stations to maximize or minimize various prescribed merit functions subject to both equality and inequality constraints. The model, which employed twelve independent hydraulic actuator systems and flexible skins, was also used for conventional testing. Although six of seven optimizations attempted were at least partially convergent, further improvements in model skin smoothness and hydraulic reliability are required to make the technique fully operational.

Strategies for global optimization in photonics design.

PubMed

Vukovic, Ana; Sewell, Phillip; Benson, Trevor M

2010-10-01

This paper reports on two important issues that arise in the context of the global optimization of photonic components where large problem spaces must be investigated. The first is the implementation of a fast simulation method and associated matrix solver for assessing particular designs and the second, the strategies that a designer can adopt to control the size of the problem design space to reduce runtimes without compromising the convergence of the global optimization tool. For this study an analytical simulation method based on Mie scattering and a fast matrix solver exploiting the fast multipole method are combined with genetic algorithms (GAs). The impact of the approximations of the simulation method on the accuracy and runtime of individual design assessments and the consequent effects on the GA are also examined. An investigation of optimization strategies for controlling the design space size is conducted on two illustrative examples, namely, 60° and 90° waveguide bends based on photonic microstructures, and their effectiveness is analyzed in terms of a GA's ability to converge to the best solution within an acceptable timeframe. Finally, the paper describes some particular optimized solutions found in the course of this work.

Limited Qualities Evaluation of Longitudinal Flight Control Systems Designed Using Multiobjective Control Design Techniques (HAVE INFINITY II)

DTIC Science & Technology

1998-06-01

analytical phase of this research. Finally, the mixed H2/H-Infinity method optimally tradeoff the different benefits offered by the separate H2 and H...potential benefits of the multiobjective design techniques used. Due to the HAVE INFINITY I test results, AFIT made the decision to continue the...sensitivity and complimentary sensitivity weighting, and a mixed H2/H-Infinity design that compromised the benefits of both design techniques optimally. The

Hybrid optimal scheduling for intermittent androgen suppression of prostate cancer

NASA Astrophysics Data System (ADS)

Hirata, Yoshito; di Bernardo, Mario; Bruchovsky, Nicholas; Aihara, Kazuyuki

2010-12-01

We propose a method for achieving an optimal protocol of intermittent androgen suppression for the treatment of prostate cancer. Since the model that reproduces the dynamical behavior of the surrogate tumor marker, prostate specific antigen, is piecewise linear, we can obtain an analytical solution for the model. Based on this, we derive conditions for either stopping or delaying recurrent disease. The solution also provides a design principle for the most favorable schedule of treatment that minimizes the rate of expansion of the malignant cell population.

Smart Phase Tuning in Microwave Photonic Integrated Circuits Toward Automated Frequency Multiplication by Design

NASA Astrophysics Data System (ADS)

Nabavi, N.

2018-07-01

The author investigates the monitoring methods for fine adjustment of the previously proposed on-chip architecture for frequency multiplication and translation of harmonics by design. Digital signal processing (DSP) algorithms are utilized to create an optimized microwave photonic integrated circuit functionality toward automated frequency multiplication. The implemented DSP algorithms are formed on discrete Fourier transform and optimization-based algorithms (Greedy and gradient-based algorithms), which are analytically derived and numerically compared based on the accuracy and speed of convergence criteria.

Geometrical optimization of sensors for eddy currents nondestructive testing and evaluation

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

Thollon, F.; Burais, N.

1995-05-01

Design of Non Destructive Testing (NDT) and Non Destructive Evaluation (NDE) sensors is possible by solving Maxwell`s relations with FEM or BIM. But the large number of geometrical and electrical parameters of sensor and tested material implies many results that don`t give necessarily a well adapted sensor. The authors have used a genetic algorithm for automatic optimization. After having tested this algorithm with analytical solution of Maxwell`s relations for cladding thickness measurement, the method has been implemented in finite element package.

Engineering report. Part 2: NASA wheel and brake material tradeoff study for space shuttle type environmental requirements

NASA Technical Reports Server (NTRS)

Bok, L. D.

1973-01-01

The study included material selection and trade-off for the structural components of the wheel and brake optimizing weight vs cost and feasibility for the space shuttle type application. Analytical methods were used to determine section thickness for various materials, and a table was constructed showing weight vs. cost trade-off. The wheel and brake were further optimized by considering design philosophies that deviate from standard aircraft specifications, and designs that best utilize the materials being considered.

Model of separation performance of bilinear gradients in scanning format counter-flow gradient electrofocusing techniques.

PubMed

Shameli, Seyed Mostafa; Glawdel, Tomasz; Ren, Carolyn L

2015-03-01

Counter-flow gradient electrofocusing allows the simultaneous concentration and separation of analytes by generating a gradient in the total velocity of each analyte that is the sum of its electrophoretic velocity and the bulk counter-flow velocity. In the scanning format, the bulk counter-flow velocity is varying with time so that a number of analytes with large differences in electrophoretic mobility can be sequentially focused and passed by a single detection point. Studies have shown that nonlinear (such as a bilinear) velocity gradients along the separation channel can improve both peak capacity and separation resolution simultaneously, which cannot be realized by using a single linear gradient. Developing an effective separation system based on the scanning counter-flow nonlinear gradient electrofocusing technique usually requires extensive experimental and numerical efforts, which can be reduced significantly with the help of analytical models for design optimization and guiding experimental studies. Therefore, this study focuses on developing an analytical model to evaluate the separation performance of scanning counter-flow bilinear gradient electrofocusing methods. In particular, this model allows a bilinear gradient and a scanning rate to be optimized for the desired separation performance. The results based on this model indicate that any bilinear gradient provides a higher separation resolution (up to 100%) compared to the linear case. This model is validated by numerical studies. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ultrasound-Assisted Extraction of Stilbenes from Grape Canes.

PubMed

Piñeiro, Zulema; Marrufo-Curtido, Almudena; Serrano, Maria Jose; Palma, Miguel

2016-06-16

An analytical ultrasound-assisted extraction (UAE) method has been optimized and validated for the rapid extraction of stilbenes from grape canes. The influence of sample pre-treatment (oven or freeze-drying) and several extraction variables (solvent, sample-solvent ratio and extraction time between others) on the extraction process were analyzed. The new method allowed the main stilbenes in grape canes to be extracted in just 10 min, with an extraction temperature of 75 °C and 60% ethanol in water as the extraction solvent. Validation of the extraction method was based on analytical properties. The resulting RSDs (n = 5) for interday/intraday precision were less than 10%. Furthermore, the method was successfully applied in the analysis of 20 different grape cane samples. The result showed that grape cane byproducts are potentially sources of bioactive compounds of interest for pharmaceutical and food industries.

A chemometric strategy for optimization of solid-phase microextraction: determination of bisphenol A and 4-nonylphenol with HPLC.

PubMed

Liu, Xiaoyan; Zhang, Xiaoyun; Zhang, Haixia; Liu, Mancang

2008-08-01

A sensitive method for the analysis of bisphenol A and 4-nonylphenol is developed by means of the optimization of solid-phase microextraction using Uniform Experimental Design methodology followed by high-performance liquid chromatographic analysis with fluorescence detection. The optimal extraction conditions are determined based on the relationship between parameters and the peak area. The curve calibration plots are linear (r2>or=0.9980) over the concentration range of 1.25-125 ng/mL for bisphenol A and 2.59-202.96 ng/mL for 4-nonylphenol, respectively. The detection limits, based on a signal-to-noise ratio of 3, are 0.097 ng/mL for bisphenol A and 0.27 ng/mL for 4-nonylphenol, respectively. The validity of the proposed method is demonstrated by the analysis of the investigated analytes in real water samples and sensitivity of the optimized method is verified by comparing results with those obtained by previous methods using the same commercial solid-phase microextraction fiber.

Control theory based airfoil design using the Euler equations

NASA Technical Reports Server (NTRS)

Jameson, Antony; Reuther, James

1994-01-01

This paper describes the implementation of optimization techniques based on control theory for airfoil design. In our previous work it was shown that control theory could be employed to devise effective optimization procedures for two-dimensional profiles by using the potential flow equation with either a conformal mapping or a general coordinate system. The goal of our present work is to extend the development to treat the Euler equations in two-dimensions by procedures that can readily be generalized to treat complex shapes in three-dimensions. Therefore, we have developed methods which can address airfoil design through either an analytic mapping or an arbitrary grid perturbation method applied to a finite volume discretization of the Euler equations. Here the control law serves to provide computationally inexpensive gradient information to a standard numerical optimization method. Results are presented for both the inverse problem and drag minimization problem.

Stochastic Optimal Control via Bellman's Principle

NASA Technical Reports Server (NTRS)

Crespo, Luis G.; Sun, Jian Q.

2003-01-01

This paper presents a method for finding optimal controls of nonlinear systems subject to random excitations. The method is capable to generate global control solutions when state and control constraints are present. The solution is global in the sense that controls for all initial conditions in a region of the state space are obtained. The approach is based on Bellman's Principle of optimality, the Gaussian closure and the Short-time Gaussian approximation. Examples include a system with a state-dependent diffusion term, a system in which the infinite hierarchy of moment equations cannot be analytically closed, and an impact system with a elastic boundary. The uncontrolled and controlled dynamics are studied by creating a Markov chain with a control dependent transition probability matrix via the Generalized Cell Mapping method. In this fashion, both the transient and stationary controlled responses are evaluated. The results show excellent control performances.

Adaptive eigenspace method for inverse scattering problems in the frequency domain

NASA Astrophysics Data System (ADS)

Grote, Marcus J.; Kray, Marie; Nahum, Uri

2017-02-01

A nonlinear optimization method is proposed for the solution of inverse scattering problems in the frequency domain, when the scattered field is governed by the Helmholtz equation. The time-harmonic inverse medium problem is formulated as a PDE-constrained optimization problem and solved by an inexact truncated Newton-type iteration. Instead of a grid-based discrete representation, the unknown wave speed is projected to a particular finite-dimensional basis of eigenfunctions, which is iteratively adapted during the optimization. Truncating the adaptive eigenspace (AE) basis at a (small and slowly increasing) finite number of eigenfunctions effectively introduces regularization into the inversion and thus avoids the need for standard Tikhonov-type regularization. Both analytical and numerical evidence underpins the accuracy of the AE representation. Numerical experiments demonstrate the efficiency and robustness to missing or noisy data of the resulting adaptive eigenspace inversion method.

Maximizing and minimizing investment concentration with constraints of budget and investment risk

NASA Astrophysics Data System (ADS)

Shinzato, Takashi

2018-01-01

In this paper, as a first step in examining the properties of a feasible portfolio subset that is characterized by budget and risk constraints, we assess the maximum and minimum of the investment concentration using replica analysis. To do this, we apply an analytical approach of statistical mechanics. We note that the optimization problem considered in this paper is the dual problem of the portfolio optimization problem discussed in the literature, and we verify that these optimal solutions are also dual. We also present numerical experiments, in which we use the method of steepest descent that is based on Lagrange's method of undetermined multipliers, and we compare the numerical results to those obtained by replica analysis in order to assess the effectiveness of our proposed approach.

Simultaneous assay of multiple antibiotics in human plasma by LC-MS/MS: importance of optimizing formic acid concentration.

PubMed

Chen, Feng; Hu, Zhe-Yi; Laizure, S Casey; Hudson, Joanna Q

2017-03-01

Optimal dosing of antibiotics in critically ill patients is complicated by the development of resistant organisms requiring treatment with multiple antibiotics and alterations in systemic exposure due to diseases and extracorporeal drug removal. Developing guidelines for optimal antibiotic dosing is an important therapeutic goal requiring robust analytical methods to simultaneously measure multiple antibiotics. An LC-MS/MS assay using protein precipitation for cleanup followed by a 6-min gradient separation was developed to simultaneously determine five antibiotics in human plasma. The precision and accuracy were within the 15% acceptance range. The formic acid concentration was an important determinant of signal intensity, peak shape and matrix effects. The method was designed to be simple and successfully applied to a clinical pharmacokinetic study.

Human motion planning based on recursive dynamics and optimal control techniques

NASA Technical Reports Server (NTRS)

Lo, Janzen; Huang, Gang; Metaxas, Dimitris

2002-01-01

This paper presents an efficient optimal control and recursive dynamics-based computer animation system for simulating and controlling the motion of articulated figures. A quasi-Newton nonlinear programming technique (super-linear convergence) is implemented to solve minimum torque-based human motion-planning problems. The explicit analytical gradients needed in the dynamics are derived using a matrix exponential formulation and Lie algebra. Cubic spline functions are used to make the search space for an optimal solution finite. Based on our formulations, our method is well conditioned and robust, in addition to being computationally efficient. To better illustrate the efficiency of our method, we present results of natural looking and physically correct human motions for a variety of human motion tasks involving open and closed loop kinematic chains.

Quality Tetrahedral Mesh Smoothing via Boundary-Optimized Delaunay Triangulation

PubMed Central

Gao, Zhanheng; Yu, Zeyun; Holst, Michael

2012-01-01

Despite its great success in improving the quality of a tetrahedral mesh, the original optimal Delaunay triangulation (ODT) is designed to move only inner vertices and thus cannot handle input meshes containing “bad” triangles on boundaries. In the current work, we present an integrated approach called boundary-optimized Delaunay triangulation (B-ODT) to smooth (improve) a tetrahedral mesh. In our method, both inner and boundary vertices are repositioned by analytically minimizing the error between a paraboloid function and its piecewise linear interpolation over the neighborhood of each vertex. In addition to the guaranteed volume-preserving property, the proposed algorithm can be readily adapted to preserve sharp features in the original mesh. A number of experiments are included to demonstrate the performance of our method. PMID:23144522

Optimal design of a thermally stable composite optical bench

NASA Technical Reports Server (NTRS)

Gray, C. E., Jr.

1985-01-01

The Lidar Atmospheric Sensing Experiment will be performed aboard an ER-2 aircraft; the lidar system used will be mounted on a lightweight, thermally stable graphite/epoxy optical bench whose design is presently subjected to analytical study and experimental validation. Attention is given to analytical methods for the selection of such expected laminate properties as the thermal expansion coefficient, the apparent in-plane moduli, and ultimate strength. For a symmetric laminate in which one of the lamina angles remains variable, an optimal lamina angle is selected to produce a design laminate with a near-zero coefficient of thermal expansion. Finite elements are used to model the structural concept of the design, with a view to the optical bench's thermal structural response as well as the determination of the degree of success in meeting the experiment's alignment tolerances.

Optimal convolution SOR acceleration of waveform relaxation with application to semiconductor device simulation

NASA Technical Reports Server (NTRS)

Reichelt, Mark

1993-01-01

In this paper we describe a novel generalized SOR (successive overrelaxation) algorithm for accelerating the convergence of the dynamic iteration method known as waveform relaxation. A new convolution SOR algorithm is presented, along with a theorem for determining the optimal convolution SOR parameter. Both analytic and experimental results are given to demonstrate that the convergence of the convolution SOR algorithm is substantially faster than that of the more obvious frequency-independent waveform SOR algorithm. Finally, to demonstrate the general applicability of this new method, it is used to solve the differential-algebraic system generated by spatial discretization of the time-dependent semiconductor device equations.

Grain Propellant Optimization Using Real Code Genetic Algorithm (RCGA)

NASA Astrophysics Data System (ADS)

Farizi, Muhammad Farraz Al; Oktovianus Bura, Romie; Fajar Junjunan, Soleh; Jihad, Bagus H.

2018-04-01

Grain propellant design is important in rocket motor design. The total impulse and ISP of the rocket motor is influenced by the grain propellant design. One way to get a grain propellant shape that generates the maximum total impulse value is to use the Real Code Genetic Algorithm (RCGA) method. In this paper RCGA is applied to star grain Rx-450. To find burn area of propellant used analytical method. While the combustion chamber pressures are sought with zero-dimensional equations. The optimization result can reach the desired target and increase the total impulse value by 3.3% from the initial design of Rx-450.

Optimal Control of the Valve Based on Traveling Wave Method in the Water Hammer Process

NASA Astrophysics Data System (ADS)

Cao, H. Z.; Wang, F.; Feng, J. L.; Tan, H. P.

2011-09-01

Valve regulation is an effective method for process control during the water hammer. The principle of d'Alembert traveling wave theory was used in this paper to construct the exact analytical solution of the water hammer, and the optimal speed law of the valve that can reduce the water hammer pressure in the maximum extent was obtained. Combining this law with the valve characteristic curve, the principle corresponding to the valve opening changing with time was obtained, which can be used to guide the process of valve closing and to reduce the water hammer pressure in the maximum extent.

Constructing analytic solutions on the Tricomi equation

NASA Astrophysics Data System (ADS)

Ghiasi, Emran Khoshrouye; Saleh, Reza

2018-04-01

In this paper, homotopy analysis method (HAM) and variational iteration method (VIM) are utilized to derive the approximate solutions of the Tricomi equation. Afterwards, the HAM is optimized to accelerate the convergence of the series solution by minimizing its square residual error at any order of the approximation. It is found that effect of the optimal values of auxiliary parameter on the convergence of the series solution is not negligible. Furthermore, the present results are found to agree well with those obtained through a closed-form equation available in the literature. To conclude, it is seen that the two are effective to achieve the solution of the partial differential equations.

Evaluation of analytical performance based on partial order methodology.

PubMed

Carlsen, Lars; Bruggemann, Rainer; Kenessova, Olga; Erzhigitov, Erkin

2015-01-01

Classical measurements of performances are typically based on linear scales. However, in analytical chemistry a simple scale may be not sufficient to analyze the analytical performance appropriately. Here partial order methodology can be helpful. Within the context described here, partial order analysis can be seen as an ordinal analysis of data matrices, especially to simplify the relative comparisons of objects due to their data profile (the ordered set of values an object have). Hence, partial order methodology offers a unique possibility to evaluate analytical performance. In the present data as, e.g., provided by the laboratories through interlaboratory comparisons or proficiency testings is used as an illustrative example. However, the presented scheme is likewise applicable for comparison of analytical methods or simply as a tool for optimization of an analytical method. The methodology can be applied without presumptions or pretreatment of the analytical data provided in order to evaluate the analytical performance taking into account all indicators simultaneously and thus elucidating a "distance" from the true value. In the present illustrative example it is assumed that the laboratories analyze a given sample several times and subsequently report the mean value, the standard deviation and the skewness, which simultaneously are used for the evaluation of the analytical performance. The analyses lead to information concerning (1) a partial ordering of the laboratories, subsequently, (2) a "distance" to the Reference laboratory and (3) a classification due to the concept of "peculiar points". Copyright © 2014 Elsevier B.V. All rights reserved.

Analytical method for the simultaneous determination of polyfunctional amines used as monomers in the manufacture of food packaging materials.

PubMed

Paseiro-Cerrato, R; de Quirós, A Rodríguez-Bernaldo; Sendón, Raquel; Bustos, Juana; Ruíz, E; Cruz, J M; Paseiro-Losada, P

2011-10-07

This paper describes the development of a multi-analyte method for the determination of polyfunctional amines commonly used as monomers in the manufacture of food contact materials. Amines were analyzed by high-performance-liquid chromatography with diode-array detection (HPLC-DAD) after derivatization with dansyl chloride. The chromatographic analysis and the derivatization conditions were optimized. The proposed method was validated in terms of linearity, limits of detection and repeatabilities. The method showed an excellent sensitivity (LOD≤0.05 μg/mL) and appropriate repeatabilites (RSD (n=7)≤5%)). LC-MS/MS was used as a confirmatory technique. The stability of the amines in five food simulants (distilled water, 3% acetic acid, 10% ethanol, 50% ethanol and olive oil) under the most common testing conditions (10 days at 40 °C) was also studied. Results showed that amines had an acceptable stability in aqueous simulants but in the olive oil a loss of 100% was observed for all analytes. Copyright © 2011. Published by Elsevier B.V.

S-curve networks and an approximate method for estimating degree distributions of complex networks

NASA Astrophysics Data System (ADS)

Guo, Jin-Li

2010-12-01

In the study of complex networks almost all theoretical models have the property of infinite growth, but the size of actual networks is finite. According to statistics from the China Internet IPv4 (Internet Protocol version 4) addresses, this paper proposes a forecasting model by using S curve (logistic curve). The growing trend of IPv4 addresses in China is forecasted. There are some reference values for optimizing the distribution of IPv4 address resource and the development of IPv6. Based on the laws of IPv4 growth, that is, the bulk growth and the finitely growing limit, it proposes a finite network model with a bulk growth. The model is said to be an S-curve network. Analysis demonstrates that the analytic method based on uniform distributions (i.e., Barabási-Albert method) is not suitable for the network. It develops an approximate method to predict the growth dynamics of the individual nodes, and uses this to calculate analytically the degree distribution and the scaling exponents. The analytical result agrees with the simulation well, obeying an approximately power-law form. This method can overcome a shortcoming of Barabási-Albert method commonly used in current network research.

Comprehensive Optimization of LC-MS Metabolomics Methods Using Design of Experiments (COLMeD)

PubMed Central

Rhoades, Seth D.

2017-01-01

Introduction Both reverse-phase and HILIC chemistries are deployed for liquid-chromatography mass spectrometry (LC-MS) metabolomics analyses, however HILIC methods lag behind reverse-phase methods in reproducibility and versatility. Comprehensive metabolomics analysis is additionally complicated by the physiochemical diversity of metabolites and array of tunable analytical parameters. Objective Our aim was to rationally and efficiently design complementary HILIC-based polar metabolomics methods on multiple instruments using Design of Experiments (DoE). Methods We iteratively tuned LC and MS conditions on ion-switching triple quadrupole (QqQ) and quadrupole-time-of-flight (qTOF) mass spectrometers through multiple rounds of a workflow we term COLMeD (Comprehensive optimization of LC-MS metabolomics methods using design of experiments). Multivariate statistical analysis guided our decision process in the method optimizations. Results LC-MS/MS tuning for the QqQ method on serum metabolites yielded a median response increase of 161.5% (p<0.0001) over initial conditions with a 13.3% increase in metabolite coverage. The COLMeD output was benchmarked against two widely used polar metabolomics methods, demonstrating total ion current increases of 105.8% and 57.3%, with median metabolite response increases of 106.1% and 10.3% (p<0.0001 and p<0.05 respectively). For our optimized qTOF method, 22 solvent systems were compared on a standard mix of physiochemically diverse metabolites, followed by COLMeD optimization, yielding a median 29.8% response increase (p<0.0001) over initial conditions. Conclusions The COLMeD process elucidated response tradeoffs, facilitating improved chromatography and MS response without compromising separation of isobars. COLMeD is efficient, requiring no more than 20 injections in a given DoE round, and flexible, capable of class-specific optimization as demonstrated through acylcarnitine optimization within the QqQ method. PMID:28348510

Møller-Plesset perturbation theory gradient in the generalized hybrid orbital quantum mechanical and molecular mechanical method

NASA Astrophysics Data System (ADS)

Jung, Jaewoon; Sugita, Yuji; Ten-no, S.

2010-02-01

An analytic gradient expression is formulated and implemented for the second-order Møller-Plesset perturbation theory (MP2) based on the generalized hybrid orbital QM/MM method. The method enables us to obtain an accurate geometry at a reasonable computational cost. The performance of the method is assessed for various isomers of alanine dipepetide. We also compare the optimized structures of fumaramide-derived [2]rotaxane and cAMP-dependent protein kinase with experiment.

Method optimization and quality assurance in speciation analysis using high performance liquid chromatography with detection by inductively coupled plasma mass spectrometry

NASA Astrophysics Data System (ADS)

Larsen, Erik H.

1998-02-01

Achievement of optimum selectivity, sensitivity and robustness in speciation analysis using high performance liquid chromatography (HPLC) with inductively coupled mass spectrometry (ICP-MS) detection requires that each instrumental component is selected and optimized with a view to the ideal operating characteristics of the entire hyphenated system. An isocratic HPLC system, which employs an aqueous mobile phase with organic buffer constituents, is well suited for introduction into the ICP-MS because of the stability of the detector response and high degree of analyte sensitivity attained. Anion and cation exchange HPLC systems, which meet these requirements, were used for the seperation of selenium and arsenic species in crude extracts of biological samples. Furthermore, the signal-to-noise ratios obtained for these incompletely ionized elements in the argon ICP were further enhanced by a factor of four by continously introducing carbon as methanol via the mobile phase into the ICP. Sources of error in the HPLC system (column overload), in the sample introduction system (memory by organic solvents) and in the ICP-MS (spectroscopic interferences) and their prevention are also discussed. The optimized anion and cation exchange HPLC-ICP-MS systems were used for arsenic speciation in contaminated ground water and in an in-house shrimp reference sample. For the purpose of verification, HPLC coupled with tandem mass spectrometry with electrospray ionization was additionally used for arsenic speciation in the shrimp sample. With this analytical technique the HPLC retention time in combination with mass analysis of the molecular ions and their collision-induced fragments provide almost conclusive evidence of the identity of the analyte species. The speciation methods are validated by establishing a mass balance of the analytes in each fraction of the extraction procedure, by recovery of spikes and by employing and comparing independent techniques. The urgent need for reference materials certified for elemental species is stressed.

Analytical Plug-In Method for Kernel Density Estimator Applied to Genetic Neutrality Study

NASA Astrophysics Data System (ADS)

Troudi, Molka; Alimi, Adel M.; Saoudi, Samir

2008-12-01

The plug-in method enables optimization of the bandwidth of the kernel density estimator in order to estimate probability density functions (pdfs). Here, a faster procedure than that of the common plug-in method is proposed. The mean integrated square error (MISE) depends directly upon [InlineEquation not available: see fulltext.] which is linked to the second-order derivative of the pdf. As we intend to introduce an analytical approximation of [InlineEquation not available: see fulltext.], the pdf is estimated only once, at the end of iterations. These two kinds of algorithm are tested on different random variables having distributions known for their difficult estimation. Finally, they are applied to genetic data in order to provide a better characterisation in the mean of neutrality of Tunisian Berber populations.

Local CC2 response method based on the Laplace transform: analytic energy gradients for ground and excited states.

PubMed

Ledermüller, Katrin; Schütz, Martin

2014-04-28

A multistate local CC2 response method for the calculation of analytic energy gradients with respect to nuclear displacements is presented for ground and electronically excited states. The gradient enables the search for equilibrium geometries of extended molecular systems. Laplace transform is used to partition the eigenvalue problem in order to obtain an effective singles eigenvalue problem and adaptive, state-specific local approximations. This leads to an approximation in the energy Lagrangian, which however is shown (by comparison with the corresponding gradient method without Laplace transform) to be of no concern for geometry optimizations. The accuracy of the local approximation is tested and the efficiency of the new code is demonstrated by application calculations devoted to a photocatalytic decarboxylation process of present interest.

Comparative spectral analysis of veterinary powder product by continuous wavelet and derivative transforms

NASA Astrophysics Data System (ADS)

Dinç, Erdal; Kanbur, Murat; Baleanu, Dumitru

2007-10-01

Comparative simultaneous determination of chlortetracycline and benzocaine in the commercial veterinary powder product was carried out by continuous wavelet transform (CWT) and classical derivative transform (or classical derivative spectrophotometry). In this quantitative spectral analysis, two proposed analytical methods do not require any chemical separation process. In the first step, several wavelet families were tested to find an optimal CWT for the overlapping signal processing of the analyzed compounds. Subsequently, we observed that the coiflets (COIF-CWT) method with dilation parameter, a = 400, gives suitable results for this analytical application. For a comparison, the classical derivative spectrophotometry (CDS) approach was also applied to the simultaneous quantitative resolution of the same analytical problem. Calibration functions were obtained by measuring the transform amplitudes corresponding to zero-crossing points for both CWT and CDS methods. The utility of these two analytical approaches were verified by analyzing various synthetic mixtures consisting of chlortetracycline and benzocaine and they were applied to the real samples consisting of veterinary powder formulation. The experimental results obtained from the COIF-CWT approach were statistically compared with those obtained by classical derivative spectrophotometry and successful results were reported.

Recent trends in the determination of vitamin D.

PubMed

Gomes, Fabio P; Shaw, P Nicholas; Whitfield, Karen; Koorts, Pieter; Hewavitharana, Amitha K

2013-12-01

The occurrence of vitamin D deficiency has become an issue of serious concern in the worldwide population. As a result numerous analytical methods have been developed, for a variety of matrices, during the last few years to measure vitamin D analogs and metabolites. This review employs a comprehensive search of all vitamin D methods developed during the last 5 years for all applications, using ISI Web of Science(®), Scifinder(®), Science Direct, Scopus and PubMed. Particular emphasis is given to sample-preparation methods and the different forms of vitamin D measured across different fields of applications such as biological fluids, food and pharmaceutical preparations. This review compares and critically evaluates a wide range of approaches and methods, and hence it will enable readers to access developments across a number of applications and to select or develop the optimal analytical method for vitamin D for their particular application.

Use of fractional factorial design for optimization of digestion procedures followed by multi-element determination of essential and non-essential elements in nuts using ICP-OES technique.

PubMed

Momen, Awad A; Zachariadis, George A; Anthemidis, Aristidis N; Stratis, John A

2007-01-15

Two digestion procedures have been tested on nut samples for application in the determination of essential (Cr, Cu, Fe, Mg, Mn, Zn) and non-essential (Al, Ba, Cd, Pb) elements by inductively coupled plasma-optical emission spectrometry (ICP-OES). These included wet digestions with HNO(3)/H(2)SO(4) and HNO(3)/H(2)SO(4)/H(2)O(2). The later one is recommended for better analytes recoveries (relative error<11%). Two calibrations (aqueous standard and standard addition) procedures were studied and proved that standard addition was preferable for all analytes. Experimental designs for seven factors (HNO(3), H(2)SO(4) and H(2)O(2) volumes, digestion time, pre-digestion time, temperature of the hot plate and sample weight) were used for optimization of sample digestion procedures. For this purpose Plackett-Burman fractional factorial design, which involve eight experiments was adopted. The factors HNO(3) and H(2)O(2) volume, and the digestion time were found to be the most important parameters. The instrumental conditions were also optimized (using peanut matrix rather than aqueous standard solutions) considering radio-frequency (rf) incident power, nebulizer argon gas flow rate and sample uptake flow rate. The analytical performance, such as limits of detection (LOD<0.74mugg(-1)), precision of the overall procedures (relative standard deviation between 2.0 and 8.2%) and accuracy (relative errors between 0.4 and 11%) were assessed statistically to evaluate the developed analytical procedures. The good agreement between measured and certified values for all analytes (relative error <11%) with respect to IAEA-331 (spinach leaves) and IAEA-359 (cabbage) indicates that the developed analytical method is well suited for further studies on the fate of major elements in nuts and possibly similar matrices.

Simplex-method based transmission performance optimization for 100G PDM-QPSK systems with non-identical spans

NASA Astrophysics Data System (ADS)

Li, Yuanyuan; Gao, Guanjun; Zhang, Jie; Zhang, Kai; Chen, Sai; Yu, Xiaosong; Gu, Wanyi

2015-06-01

A simplex-method based optimizing (SMO) strategy is proposed to improve the transmission performance for dispersion uncompensated (DU) coherent optical systems with non-identical spans. Through analytical expression of quality of transmission (QoT), this strategy improves the Q factors effectively, while minimizing the number of erbium-doped optical fiber amplifier (EDFA) that needs to be optimized. Numerical simulations are performed for 100 Gb/s polarization-division multiplexed quadrature phase shift keying (PDM-QPSK) channels over 10-span standard single mode fiber (SSMF) with randomly distributed span-lengths. Compared to the EDFA configurations with complete span loss compensation, the Q factor of the SMO strategy is improved by approximately 1 dB at the optimal transmitter launch power. Moreover, instead of adjusting the gains of all the EDFAs to their optimal value, the number of EDFA that needs to be adjusted for SMO is reduced from 8 to 2, showing much less tuning costs and almost negligible performance degradation.

The analytical representation of viscoelastic material properties using optimization techniques

NASA Technical Reports Server (NTRS)

Hill, S. A.

1993-01-01

This report presents a technique to model viscoelastic material properties with a function of the form of the Prony series. Generally, the method employed to determine the function constants requires assuming values for the exponential constants of the function and then resolving the remaining constants through linear least-squares techniques. The technique presented here allows all the constants to be analytically determined through optimization techniques. This technique is employed in a computer program named PRONY and makes use of commercially available optimization tool developed by VMA Engineering, Inc. The PRONY program was utilized to compare the technique against previously determined models for solid rocket motor TP-H1148 propellant and V747-75 Viton fluoroelastomer. In both cases, the optimization technique generated functions that modeled the test data with at least an order of magnitude better correlation. This technique has demonstrated the capability to use small or large data sets and to use data sets that have uniformly or nonuniformly spaced data pairs. The reduction of experimental data to accurate mathematical models is a vital part of most scientific and engineering research. This technique of regression through optimization can be applied to other mathematical models that are difficult to fit to experimental data through traditional regression techniques.

Improving LC-MS sensitivity through increases in chromatographic performance: comparisons of UPLC-ES/MS/MS to HPLC-ES/MS/MS.

PubMed

Churchwell, Mona I; Twaddle, Nathan C; Meeker, Larry R; Doerge, Daniel R

2005-10-25

Recent technological advances have made available reverse phase chromatographic media with a 1.7 microm particle size along with a liquid handling system that can operate such columns at much higher pressures. This technology, termed ultra performance liquid chromatography (UPLC), offers significant theoretical advantages in resolution, speed, and sensitivity for analytical determinations, particularly when coupled with mass spectrometers capable of high-speed acquisitions. This paper explores the differences in LC-MS performance by conducting a side-by-side comparison of UPLC for several methods previously optimized for HPLC-based separation and quantification of multiple analytes with maximum throughput. In general, UPLC produced significant improvements in method sensitivity, speed, and resolution. Sensitivity increases with UPLC, which were found to be analyte-dependent, were as large as 10-fold and improvements in method speed were as large as 5-fold under conditions of comparable peak separations. Improvements in chromatographic resolution with UPLC were apparent from generally narrower peak widths and from a separation of diastereomers not possible using HPLC. Overall, the improvements in LC-MS method sensitivity, speed, and resolution provided by UPLC show that further advances can be made in analytical methodology to add significant value to hypothesis-driven research.

Development of garlic bioactive compounds analytical methodology based on liquid phase microextraction using response surface design. Implications for dual analysis: Cooked and biological fluids samples.

PubMed

Ramirez, Daniela Andrea; Locatelli, Daniela Ana; Torres-Palazzolo, Carolina Andrea; Altamirano, Jorgelina Cecilia; Camargo, Alejandra Beatriz

2017-01-15

Organosulphur compounds (OSCs) present in garlic (Allium sativum L.) are responsible of several biological properties. Functional foods researches indicate the importance of quantifying these compounds in food matrices and biological fluids. For this purpose, this paper introduces a novel methodology based on dispersive liquid-liquid microextraction (DLLME) coupled to high performance liquid chromatography with ultraviolet detector (HPLC-UV) for the extraction and determination of organosulphur compounds in different matrices. The target analytes were allicin, (E)- and (Z)-ajoene, 2-vinyl-4H-1,2-dithiin (2-VD), diallyl sulphide (DAS) and diallyl disulphide (DADS). The microextraction technique was optimized using an experimental design, and the analytical performance was evaluated under optimum conditions. The desirability function presented an optimal value for 600μL of chloroform as extraction solvent using acetonitrile as dispersant. The method proved to be reliable, precise and accurate. It was successfully applied to determine OSCs in cooked garlic samples as well as blood plasma and digestive fluids. Copyright © 2016 Elsevier Ltd. All rights reserved.

Analytically optimal parameters of dynamic vibration absorber with negative stiffness

NASA Astrophysics Data System (ADS)

Shen, Yongjun; Peng, Haibo; Li, Xianghong; Yang, Shaopu

2017-02-01

In this paper the optimal parameters of a dynamic vibration absorber (DVA) with negative stiffness is analytically studied. The analytical solution is obtained by Laplace transform method when the primary system is subjected to harmonic excitation. The research shows there are still two fixed points independent of the absorber damping in the amplitude-frequency curve of the primary system when the system contains negative stiffness. Then the optimum frequency ratio and optimum damping ratio are respectively obtained based on the fixed-point theory. A new strategy is proposed to obtain the optimum negative stiffness ratio and make the system remain stable at the same time. At last the control performance of the presented DVA is compared with those of three existing typical DVAs, which were presented by Den Hartog, Ren and Sims respectively. The comparison results in harmonic and random excitation show that the presented DVA in this paper could not only reduce the peak value of the amplitude-frequency curve of the primary system significantly, but also broaden the efficient frequency range of vibration mitigation.

Optimization of solid-phase extraction and liquid chromatography-tandem mass spectrometry for simultaneous determination of capilliposide B and its active metabolite in rat urine and feces: Overcoming nonspecific binding.

PubMed

Cheng, Zhongzhe; Zhou, Xing; Li, Wenyi; Hu, Bingying; Zhang, Yang; Xu, Yong; Zhang, Lin; Jiang, Hongliang

2016-11-30

Capilliposide B, a novel oleanane triterpenoid saponin isolated from Lysimachia capillipes Hemsl, showed significant anti-tumor activities in recent studies. To characterize the excretion of Capilliposide B, a reliable liquid chromatography-tandem mass spectrometry (LC-MS/MS) method was developed and validated for simultaneous determination of Capilliposide B and its active metabolite, Capilliposide A in rat urine and feces. Sample preparation using a solid-phase extraction procedure was optimized by acidification of samples at various degrees, providing extensive sample clean-up with a high extraction recovery. In addition, rat urinary samples were pretreated with CHAPS, an anti-adsorptive agent, for overcoming nonspecific analytes adsorption during sample storage and process. The method validation was conducted over the curve range of 10.0-5000ng/ml for both analytes. The intra- and inter-day precision and accuracy of the QC samples showed ≤11.0% RSD and -10.4-12.8% relative error. The method was successfully applied to an excretion study of Capilliposide B following intravenous administration. Copyright © 2016 Elsevier B.V. All rights reserved.

A Requirements-Driven Optimization Method for Acoustic Treatment Design

NASA Technical Reports Server (NTRS)

Berton, Jeffrey J.

2016-01-01

Acoustic treatment designers have long been able to target specific noise sources inside turbofan engines. Facesheet porosity and cavity depth are key design variables of perforate-over-honeycomb liners that determine levels of noise suppression as well as the frequencies at which suppression occurs. Layers of these structures can be combined to create a robust attenuation spectrum that covers a wide range of frequencies. Looking to the future, rapidly-emerging additive manufacturing technologies are enabling new liners with multiple degrees of freedom, and new adaptive liners with variable impedance are showing promise. More than ever, there is greater flexibility and freedom in liner design. Subject to practical considerations, liner design variables may be manipulated to achieve a target attenuation spectrum. But characteristics of the ideal attenuation spectrum can be difficult to know. Many multidisciplinary system effects govern how engine noise sources contribute to community noise. Given a hardwall fan noise source to be suppressed, and using an analytical certification noise model to compute a community noise measure of merit, the optimal attenuation spectrum can be derived using multidisciplinary systems analysis methods. The subject of this paper is an analytical method that derives the ideal target attenuation spectrum that minimizes noise perceived by observers on the ground.

A simple and green analytical method for determination of glyphosate in commercial formulations and water by diffuse reflectance spectroscopy

NASA Astrophysics Data System (ADS)

da Silva, Aline Santana; Fernandes, Flávio Cesar Bedatty; Tognolli, João Olímpio; Pezza, Leonardo; Pezza, Helena Redigolo

2011-09-01

This article describes a simple, inexpensive, and environmentally friendly method for the monitoring of glyphosate using diffuse reflectance spectroscopy. The proposed method is based on reflectance measurements of the colored compound produced from the spot test reaction between glyphosate and p-dimethylaminocinnamaldehyde ( p-DAC) in acid medium, using a filter paper as solid support. Experimental designs were used to optimize the analytical conditions. All reflectance measurements were carried out at 495 nm. Under optimal conditions, the glyphosate calibration graphs obtained by plotting the optical density of the reflectance signal (A R) against the concentration were linear in the range 50-500 μg mL -1, with a correlation coefficient of 0.9987. The limit of detection (LOD) for glyphosate was 7.28 μg mL -1. The technique was successfully applied to the direct determination of glyphosate in commercial formulations, as well as in water samples (river water, pure water and mineral drinking water) after a previous clean-up or pre-concentration step. Recoveries were in the ranges 93.2-102.6% and 91.3-102.9% for the commercial formulations and water samples, respectively.

A simple and green analytical method for determination of glyphosate in commercial formulations and water by diffuse reflectance spectroscopy.

PubMed

da Silva, Aline Santana; Fernandes, Flávio Cesar Bedatty; Tognolli, João Olímpio; Pezza, Leonardo; Pezza, Helena Redigolo

2011-09-01

This article describes a simple, inexpensive, and environmentally friendly method for the monitoring of glyphosate using diffuse reflectance spectroscopy. The proposed method is based on reflectance measurements of the colored compound produced from the spot test reaction between glyphosate and p-dimethylaminocinnamaldehyde (p-DAC) in acid medium, using a filter paper as solid support. Experimental designs were used to optimize the analytical conditions. All reflectance measurements were carried out at 495 nm. Under optimal conditions, the glyphosate calibration graphs obtained by plotting the optical density of the reflectance signal (AR) against the concentration were linear in the range 50-500 μg mL(-1), with a correlation coefficient of 0.9987. The limit of detection (LOD) for glyphosate was 7.28 μg mL(-1). The technique was successfully applied to the direct determination of glyphosate in commercial formulations, as well as in water samples (river water, pure water and mineral drinking water) after a previous clean-up or pre-concentration step. Recoveries were in the ranges 93.2-102.6% and 91.3-102.9% for the commercial formulations and water samples, respectively. Copyright © 2011 Elsevier B.V. All rights reserved.

Location of Biomarkers and Reagents within Agarose Beads of a Programmable Bio-nano-chip

PubMed Central

Jokerst, Jesse V.; Chou, Jie; Camp, James P.; Wong, Jorge; Lennart, Alexis; Pollard, Amanda A.; Floriano, Pierre N.; Christodoulides, Nicolaos; Simmons, Glennon W.; Zhou, Yanjie; Ali, Mehnaaz F.

2012-01-01

The slow development of cost-effective medical microdevices with strong analytical performance characteristics is due to a lack of selective and efficient analyte capture and signaling. The recently developed programmable bio-nano-chip (PBNC) is a flexible detection device with analytical behavior rivaling established macroscopic methods. The PBNC system employs ≈300 μm-diameter bead sensors composed of agarose “nanonets” that populate a microelectromechanical support structure with integrated microfluidic elements. The beads are an efficient and selective protein-capture medium suitable for the analysis of complex fluid samples. Microscopy and computational studies probe the 3D interior of the beads. The relative contributions that the capture and detection of moieties, analyte size, and bead porosity make to signal distribution and intensity are reported. Agarose pore sizes ranging from 45 to 620 nm are examined and those near 140 nm provide optimal transport characteristics for rapid (<15 min) tests. The system exhibits efficient (99.5%) detection of bead-bound analyte along with low (≈2%) nonspecific immobilization of the detection probe for carcinoembryonic antigen assay. Furthermore, the role analyte dimensions play in signal distribution is explored, and enhanced methods for assay building that consider the unique features of biomarker size are offered. PMID:21290601

Vacuum-assisted headspace-solid phase microextraction for determining volatile free fatty acids and phenols. Investigations on the effect of pressure on competitive adsorption phenomena in a multicomponent system.

PubMed

Trujillo-Rodríguez, María J; Pino, Verónica; Psillakis, Elefteria; Anderson, Jared L; Ayala, Juan H; Yiantzi, Evangelia; Afonso, Ana M

2017-04-15

This work proposes a new vacuum headspace solid-phase microextraction (Vac-HSSPME) method combined to gas chromatography-flame ionization detection for the determination of free fatty acids (FFAs) and phenols. All target analytes of the multicomponent solution were volatiles but their low Henry's Law constants rendered them amenable to Vac-HSSPME. The ability of a new and easy to construct Vac-HSSPME sampler to maintain low-pressure conditions for extended sampling times was concurrently demonstrated. Vac-HSSPME and regular HSSPME methods were independently optimized and the results were compared at all times. The performances of four commercial SPME fibers and two polymeric ionic liquid (PIL)-based SPME fibers were evaluated and the best overall results were obtained with the adsorbent-type CAR/PDMS fiber. For the concentrations used here, competitive displacement became more intense for the smaller and more volatile analytes of the multi-component solution when lowering the sampling pressure. The extraction time profiles showed that Vac-HSSPME had a dramatic positive effect on extraction kinetics. The local maxima of adsorbed analytes recorded with Vac-HSSPME occurred faster, but were always lower than that with regular HSSPME due to the faster analyte-loading from the multicomponent solution. Increasing the sampling temperature during Vac-HSSPME reduced the extraction efficiency of smaller analytes due to the enhancement in water molecule collisions with the fiber. This effect was not recorded for the larger phenolic compounds. Based on the optimum values selected, Vac-HSSPME required a shorter extraction time and milder sampling conditions than regular HSSPME: 20 min and 35 °C for Vac-HSSPME versus 40 min and 45 °C for regular HSSPME. The performance of the optimized Vac-HSSPME and regular HSSPME procedures were assessed and Vac-HSSPME method proved to be more sensitive, with lower limits of detection (from 0.14 to 13 μg L -1 ), and better intra-day precision (relative standard deviations values < 10% at the lowest spiked level) than regular HSSPME for almost all target analytes. The proposed Vac-HSSPME method was successfully applied to quantify FFAs and phenols in milk and milk derivatives samples. Copyright © 2017 Elsevier B.V. All rights reserved.

Time-optimal excitation of maximum quantum coherence: Physical limits and pulse sequences

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

Köcher, S. S.; Institute of Energy and Climate Research; Heydenreich, T.

Here we study the optimum efficiency of the excitation of maximum quantum (MaxQ) coherence using analytical and numerical methods based on optimal control theory. The theoretical limit of the achievable MaxQ amplitude and the minimum time to achieve this limit are explored for a set of model systems consisting of up to five coupled spins. In addition to arbitrary pulse shapes, two simple pulse sequence families of practical interest are considered in the optimizations. Compared to conventional approaches, substantial gains were found both in terms of the achieved MaxQ amplitude and in pulse sequence durations. For a model system, theoreticallymore » predicted gains of a factor of three compared to the conventional pulse sequence were experimentally demonstrated. Motivated by the numerical results, also two novel analytical transfer schemes were found: Compared to conventional approaches based on non-selective pulses and delays, double-quantum coherence in two-spin systems can be created twice as fast using isotropic mixing and hard spin-selective pulses. Also it is proved that in a chain of three weakly coupled spins with the same coupling constants, triple-quantum coherence can be created in a time-optimal fashion using so-called geodesic pulses.« less

A capillary electrophoresis chip for the analysis of print and film photographic developing agents in commercial processing solutions using indirect fluorescence detection.

PubMed

Sirichai, S; de Mello, A J

2001-01-01

The separation and detection of both print and film developing agents (CD-3 and CD-4) in photographic processing solutions using chip-based capillary electrophoresis is presented. For simultaneous detection of both analytes under identical experimental conditions a buffer pH of 11.9 is used to partially ionise the analytes. Detection is made possible by indirect fluorescence, where the ions of the analytes displace the anionic fluorescing buffer ion to create negative peaks. Under optimal conditions, both analytes can be analyzed within 30 s. The limits of detection for CD-3 and CD-4 are 0.17 mM and 0.39 mM, respectively. The applicability of the method for the analysis of seasoned photographic processing developer solutions is also examined.

Cocontraction of pairs of antagonistic muscles: analytical solution for planar static nonlinear optimization approaches.

PubMed

Herzog, W; Binding, P

1993-11-01

It has been stated in the literature that static, nonlinear optimization approaches cannot predict coactivation of pairs of antagonistic muscles; however, numerical solutions of such approaches have predicted coactivation of pairs of one-joint and multijoint antagonists. Analytical support for either finding is not available in the literature for systems containing more than one degree of freedom. The purpose of this study was to investigate analytically the possibility of cocontraction of pairs of antagonistic muscles using a static nonlinear optimization approach for a multidegree-of-freedom, two-dimensional system. Analytical solutions were found using the Karush-Kuhn-Tucker conditions, which were necessary and sufficient for optimality in this problem. The results show that cocontraction of pairs of one-joint antagonistic muscles is not possible, whereas cocontraction of pairs of multijoint antagonists is. These findings suggest that cocontraction of pairs of antagonistic muscles may be an "efficient" way to accomplish many movement tasks.

Comprehensive Optimization of LC-MS Metabolomics Methods Using Design of Experiments (COLMeD).

PubMed

Rhoades, Seth D; Weljie, Aalim M

2016-12-01

Both reverse-phase and HILIC chemistries are deployed for liquid-chromatography mass spectrometry (LC-MS) metabolomics analyses, however HILIC methods lag behind reverse-phase methods in reproducibility and versatility. Comprehensive metabolomics analysis is additionally complicated by the physiochemical diversity of metabolites and array of tunable analytical parameters. Our aim was to rationally and efficiently design complementary HILIC-based polar metabolomics methods on multiple instruments using Design of Experiments (DoE). We iteratively tuned LC and MS conditions on ion-switching triple quadrupole (QqQ) and quadrupole-time-of-flight (qTOF) mass spectrometers through multiple rounds of a workflow we term COLMeD (Comprehensive optimization of LC-MS metabolomics methods using design of experiments). Multivariate statistical analysis guided our decision process in the method optimizations. LC-MS/MS tuning for the QqQ method on serum metabolites yielded a median response increase of 161.5% (p<0.0001) over initial conditions with a 13.3% increase in metabolite coverage. The COLMeD output was benchmarked against two widely used polar metabolomics methods, demonstrating total ion current increases of 105.8% and 57.3%, with median metabolite response increases of 106.1% and 10.3% (p<0.0001 and p<0.05 respectively). For our optimized qTOF method, 22 solvent systems were compared on a standard mix of physiochemically diverse metabolites, followed by COLMeD optimization, yielding a median 29.8% response increase (p<0.0001) over initial conditions. The COLMeD process elucidated response tradeoffs, facilitating improved chromatography and MS response without compromising separation of isobars. COLMeD is efficient, requiring no more than 20 injections in a given DoE round, and flexible, capable of class-specific optimization as demonstrated through acylcarnitine optimization within the QqQ method.

A GPU-accelerated and Monte Carlo-based intensity modulated proton therapy optimization system.

PubMed

Ma, Jiasen; Beltran, Chris; Seum Wan Chan Tseung, Hok; Herman, Michael G

2014-12-01

Conventional spot scanning intensity modulated proton therapy (IMPT) treatment planning systems (TPSs) optimize proton spot weights based on analytical dose calculations. These analytical dose calculations have been shown to have severe limitations in heterogeneous materials. Monte Carlo (MC) methods do not have these limitations; however, MC-based systems have been of limited clinical use due to the large number of beam spots in IMPT and the extremely long calculation time of traditional MC techniques. In this work, the authors present a clinically applicable IMPT TPS that utilizes a very fast MC calculation. An in-house graphics processing unit (GPU)-based MC dose calculation engine was employed to generate the dose influence map for each proton spot. With the MC generated influence map, a modified least-squares optimization method was used to achieve the desired dose volume histograms (DVHs). The intrinsic CT image resolution was adopted for voxelization in simulation and optimization to preserve spatial resolution. The optimizations were computed on a multi-GPU framework to mitigate the memory limitation issues for the large dose influence maps that resulted from maintaining the intrinsic CT resolution. The effects of tail cutoff and starting condition were studied and minimized in this work. For relatively large and complex three-field head and neck cases, i.e., >100,000 spots with a target volume of ∼ 1000 cm(3) and multiple surrounding critical structures, the optimization together with the initial MC dose influence map calculation was done in a clinically viable time frame (less than 30 min) on a GPU cluster consisting of 24 Nvidia GeForce GTX Titan cards. The in-house MC TPS plans were comparable to a commercial TPS plans based on DVH comparisons. A MC-based treatment planning system was developed. The treatment planning can be performed in a clinically viable time frame on a hardware system costing around 45,000 dollars. The fast calculation and optimization make the system easily expandable to robust and multicriteria optimization.

TH-E-BRF-06: Kinetic Modeling of Tumor Response to Fractionated Radiotherapy

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

Zhong, H; Gordon, J; Chetty, I

2014-06-15

Purpose: Accurate calibration of radiobiological parameters is crucial to predicting radiation treatment response. Modeling differences may have a significant impact on calibrated parameters. In this study, we have integrated two existing models with kinetic differential equations to formulate a new tumor regression model for calibrating radiobiological parameters for individual patients. Methods: A system of differential equations that characterizes the birth-and-death process of tumor cells in radiation treatment was analytically solved. The solution of this system was used to construct an iterative model (Z-model). The model consists of three parameters: tumor doubling time Td, half-life of dying cells Tr and cellmore » survival fraction SFD under dose D. The Jacobian determinant of this model was proposed as a constraint to optimize the three parameters for six head and neck cancer patients. The derived parameters were compared with those generated from the two existing models, Chvetsov model (C-model) and Lim model (L-model). The C-model and L-model were optimized with the parameter Td fixed. Results: With the Jacobian-constrained Z-model, the mean of the optimized cell survival fractions is 0.43±0.08, and the half-life of dying cells averaged over the six patients is 17.5±3.2 days. The parameters Tr and SFD optimized with the Z-model differ by 1.2% and 20.3% from those optimized with the Td-fixed C-model, and by 32.1% and 112.3% from those optimized with the Td-fixed L-model, respectively. Conclusion: The Z-model was analytically constructed from the cellpopulation differential equations to describe changes in the number of different tumor cells during the course of fractionated radiation treatment. The Jacobian constraints were proposed to optimize the three radiobiological parameters. The developed modeling and optimization methods may help develop high-quality treatment regimens for individual patients.« less

Chemometric-assisted QuEChERS extraction method for post-harvest pesticide determination in fruits and vegetables

NASA Astrophysics Data System (ADS)

Li, Minmin; Dai, Chao; Wang, Fengzhong; Kong, Zhiqiang; He, Yan; Huang, Ya Tao; Fan, Bei

2017-02-01

An effective analysis method was developed based on a chemometric tool for the simultaneous quantification of five different post-harvest pesticides (2,4-dichlorophenoxyacetic acid (2,4-D), carbendazim, thiabendazole, iprodione, and prochloraz) in fruits and vegetables. In the modified QuEChERS (quick, easy, cheap, effective, rugged and safe) method, the factors and responses for optimization of the extraction and cleanup analyses were compared using the Plackett-Burman (P-B) screening design. Furthermore, the significant factors (toluene percentage, hydrochloric acid (HCl) percentage, and graphitized carbon black (GCB) amount) were optimized using a central composite design (CCD) combined with Derringer’s desirability function (DF). The limits of quantification (LOQs) were estimated to be 1.0 μg/kg for 2,4-D, carbendazim, thiabendazole, and prochloraz, and 1.5 μg/kg for iprodione in food matrices. The mean recoveries were in the range of 70.4-113.9% with relative standard deviations (RSDs) of less than 16.9% at three spiking levels. The measurement uncertainty of the analytical method was determined using the bottom-up approach, which yielded an average value of 7.6%. Carbendazim was most frequently found in real samples analyzed using the developed method. Consequently, the analytical method can serve as an advantageous and rapid tool for determination of five preservative pesticides in fruits and vegetables.

Chemometric-assisted QuEChERS extraction method for post-harvest pesticide determination in fruits and vegetables

PubMed Central

Li, Minmin; Dai, Chao; Wang, Fengzhong; Kong, Zhiqiang; He, Yan; Huang, Ya Tao; Fan, Bei

2017-01-01

An effective analysis method was developed based on a chemometric tool for the simultaneous quantification of five different post-harvest pesticides (2,4-dichlorophenoxyacetic acid (2,4-D), carbendazim, thiabendazole, iprodione, and prochloraz) in fruits and vegetables. In the modified QuEChERS (quick, easy, cheap, effective, rugged and safe) method, the factors and responses for optimization of the extraction and cleanup analyses were compared using the Plackett–Burman (P–B) screening design. Furthermore, the significant factors (toluene percentage, hydrochloric acid (HCl) percentage, and graphitized carbon black (GCB) amount) were optimized using a central composite design (CCD) combined with Derringer’s desirability function (DF). The limits of quantification (LOQs) were estimated to be 1.0 μg/kg for 2,4-D, carbendazim, thiabendazole, and prochloraz, and 1.5 μg/kg for iprodione in food matrices. The mean recoveries were in the range of 70.4–113.9% with relative standard deviations (RSDs) of less than 16.9% at three spiking levels. The measurement uncertainty of the analytical method was determined using the bottom-up approach, which yielded an average value of 7.6%. Carbendazim was most frequently found in real samples analyzed using the developed method. Consequently, the analytical method can serve as an advantageous and rapid tool for determination of five preservative pesticides in fruits and vegetables. PMID:28225030

Chemometric-assisted QuEChERS extraction method for post-harvest pesticide determination in fruits and vegetables.

PubMed

Li, Minmin; Dai, Chao; Wang, Fengzhong; Kong, Zhiqiang; He, Yan; Huang, Ya Tao; Fan, Bei

2017-02-22

An effective analysis method was developed based on a chemometric tool for the simultaneous quantification of five different post-harvest pesticides (2,4-dichlorophenoxyacetic acid (2,4-D), carbendazim, thiabendazole, iprodione, and prochloraz) in fruits and vegetables. In the modified QuEChERS (quick, easy, cheap, effective, rugged and safe) method, the factors and responses for optimization of the extraction and cleanup analyses were compared using the Plackett-Burman (P-B) screening design. Furthermore, the significant factors (toluene percentage, hydrochloric acid (HCl) percentage, and graphitized carbon black (GCB) amount) were optimized using a central composite design (CCD) combined with Derringer's desirability function (DF). The limits of quantification (LOQs) were estimated to be 1.0 μg/kg for 2,4-D, carbendazim, thiabendazole, and prochloraz, and 1.5 μg/kg for iprodione in food matrices. The mean recoveries were in the range of 70.4-113.9% with relative standard deviations (RSDs) of less than 16.9% at three spiking levels. The measurement uncertainty of the analytical method was determined using the bottom-up approach, which yielded an average value of 7.6%. Carbendazim was most frequently found in real samples analyzed using the developed method. Consequently, the analytical method can serve as an advantageous and rapid tool for determination of five preservative pesticides in fruits and vegetables.

Slurry sampling high-resolution continuum source electrothermal atomic absorption spectrometry for direct beryllium determination in soil and sediment samples after elimination of SiO interference by least-squares background correction.

PubMed

Husáková, Lenka; Urbanová, Iva; Šafránková, Michaela; Šídová, Tereza

2017-12-01

In this work a simple, efficient, and environmentally-friendly method is proposed for determination of Be in soil and sediment samples employing slurry sampling and high-resolution continuum source electrothermal atomic absorption spectrometry (HR-CS-ETAAS). The spectral effects originating from SiO species were identified and successfully corrected by means of a mathematical correction algorithm. Fractional factorial design has been employed to assess the parameters affecting the analytical results and especially to help in the development of the slurry preparation and optimization of measuring conditions. The effects of seven analytical variables including particle size, concentration of glycerol and HNO 3 for stabilization and analyte extraction, respectively, the effect of ultrasonic agitation for slurry homogenization, concentration of chemical modifier, pyrolysis and atomization temperature were investigated by a 2 7-3 replicate (n = 3) design. Using the optimized experimental conditions, the proposed method allowed the determination of Be with a detection limit being 0.016mgkg -1 and characteristic mass 1.3pg. Optimum results were obtained after preparing the slurries by weighing 100mg of a sample with particle size < 54µm and adding 25mL of 20% w/w glycerol. The use of 1μg Rh and 50μg citric acid was found satisfactory for the analyte stabilization. Accurate data were obtained with the use of matrix-free calibration. The accuracy of the method was confirmed by analysis of two certified reference materials (NIST SRM 2702 Inorganics in Marine Sediment and IGI BIL-1 Baikal Bottom Silt) and by comparison of the results obtained for ten real samples by slurry sampling with those determined after microwave-assisted extraction by inductively coupled plasma time of flight mass spectrometry (TOF-ICP-MS). The reported method has a precision better than 7%. Copyright © 2017 Elsevier B.V. All rights reserved.

Simultaneous determination of 24 personal care products in fish muscle and liver tissues using QuEChERS extraction coupled with ultra pressure liquid chromatography-tandem mass spectrometry and gas chromatography-mass spectrometer analyses.

PubMed

Yao, Li; Zhao, Jian-Liang; Liu, You-Sheng; Yang, Yuan-Yuan; Liu, Wang-Rong; Ying, Guang-Guo

2016-11-01

A sensitive and selective quick, easy, cheap, effective, rugged, and safe (QuEChERS) extraction combined with dispersive solid-phase extraction (d-SPE) cleanup method was developed to simultaneously extract a wide range of personal care products (16 biocides, 4 synthetic musks, and 4 benzotriazoles) in fish muscle and liver tissues. In order to get satisfactory recoveries, different extraction parameters were optimized, including extraction salts and d-SPE materials, extraction solvents and acetic acid contents in organic phase, and the ratios of solvent and water. Ultra pressure liquid chromatography-tandem mass spectrometry and gas chromatography-mass spectrometry were used to analyze the target compounds in the extracts. Among the 24 personal care products, the recoveries in the range of 70-120 % were obtained for 20, 19, and 12 analytes in fish muscle at the spiking concentrations of 10, 5, and 1 ng/g ww, respectively, and for 13, 12, and 11 analytes in liver at the spiking concentrations of 40, 20, and 4 ng/g ww, respectively. Method quantification limits (MQLs) of all analytes were 0.02-2.12 ng/g ww for fish muscle and 0.22-12.2 ng/g ww for fish liver tissues. The method was successfully applied to wild fish samples collected from Dongjiang River, south China. Twenty-one and 17 of the analytes were found in fish muscle and liver samples, respectively, in at least one site of the river with the concentrations between below MQLs and 119 ng/g ww, respectively. Graphical abstract Achieved satisfactory recoveries, high precision, and low method quantification limits (MQLs) for PCPs in wild fish tissues by QuEChERS procedure optimization combined with UPLC-MS/MS and GC-MS analyses.

Development of magnetic dispersive solid phase extraction using toner powder as an efficient and economic sorbent in combination with dispersive liquid-liquid microextraction for extraction of some widely used pesticides in fruit juices.

PubMed

Farajzadeh, Mir Ali; Mohebbi, Ali

2018-01-12

In this study, for the first time, a magnetic dispersive solid phase extraction method using an easy-accessible, cheap, and efficient magnetic sorbent (toner powder) combined with dispersive liquid-liquid microextraction has been developed for the extraction and preconcentration of some widely used pesticides (diazinon, ametryn, chlorpyrifos, penconazole, oxadiazon, diniconazole, and fenazaquin) from fruit juices prior to their determination by gas chromatography-flame ionization detection. In this method, the magnetic sorbent is mixed with an appropriate dispersive solvent (methanol-water, 80:20, v/v) and then injected into an aqueous sample containing the analytes. By this action the analytes are rapidly adsorbed on the sorbent by binding to its carbon. The sorbent particles are isolated from the aqueous solution in the presence of an external magnetic field. Then an appropriate organic solvent (acetone) is used to desorb the analytes from the sorbent. Finally, the obtained supernatant is mixed with an extraction solvent and injected into deionized water in order to achieve high enrichment factors and sensitivity. Several significant factors affecting the performance of the introduced method were investigated and optimized. Under the optimum experimental conditions, the extraction recoveries of the proposed method for the selected analytes ranged from 49-75%. The relative standard deviations were ≤7% for intra- (n = 6) and inter-day (n = 4) precisions at a concentration of 10 μg L -1 of each analyte. The limits of detection were in the range of 0.15-0.36 μg L -1 . Finally, the applicability of the proposed method was evaluated by analysis of the selected analytes in some fruit juices. Copyright © 2017 Elsevier B.V. All rights reserved.

Temperature-programmed technique accompanied with high-throughput methodology for rapidly searching the optimal operating temperature of MOX gas sensors.

PubMed

Zhang, Guozhu; Xie, Changsheng; Zhang, Shunping; Zhao, Jianwei; Lei, Tao; Zeng, Dawen

2014-09-08

A combinatorial high-throughput temperature-programmed method to obtain the optimal operating temperature (OOT) of gas sensor materials is demonstrated here for the first time. A material library consisting of SnO2, ZnO, WO3, and In2O3 sensor films was fabricated by screen printing. Temperature-dependent conductivity curves were obtained by scanning this gas sensor library from 300 to 700 K in different atmospheres (dry air, formaldehyde, carbon monoxide, nitrogen dioxide, toluene and ammonia), giving the OOT of each sensor formulation as a function of the carrier and analyte gases. A comparative study of the temperature-programmed method and a conventional method showed good agreement in measured OOT.

Development of a simple and rapid solid phase microextraction-gas chromatography-triple quadrupole mass spectrometry method for the analysis of dopamine, serotonin and norepinephrine in human urine.

PubMed

Naccarato, Attilio; Gionfriddo, Emanuela; Sindona, Giovanni; Tagarelli, Antonio

2014-01-31

The work aims at developing a simple and rapid method for the quantification of dopamine (DA), serotonin (5-HT) and norepinephrine (NE) in human urine. The urinary levels of these biogenic amines can be correlated with several pathological conditions concerning heart disease, stress, neurological disorders and cancerous tumors. The proposed analytical approach is based on the use of solid phase microextraction (SPME) combined with gas chromatography-triple quadrupole mass spectrometry (GC-QqQ-MS) after a fast derivatization of both aliphatic amino and phenolic moieties by propyl chloroformate. The variables influencing the derivatization reaction were reliably optimized by the multivariate approach of "Experimental design". The optimal conditions were obtained by performing derivatization with 100μL of propyl chloroformate and 100μL of pyridine. The extraction ability of five commercially available SPME fibers was evaluated in univariate mode and the best results were obtained using the polyacrylate fiber. The variables affecting the efficiency of SPME analysis were again optimized by the multivariate approach of "Experimental design" and, in particular, a central composite design (CCD) was applied. The optimal values were extraction in 45min at room temperature, desorption temperature at 300°C, no addition of NaCl. Assay of derivatized analytes was performed by using a gas chromatography-triple quadrupole mass spectrometry (GC-QqQ-MS) system in selected reaction monitoring (SRM) acquisition. An evaluation of all analytical parameters demonstrates that the developed method provides satisfactory results. Indeed, very good linearities were achieved in the tested calibration range with correlation coefficient values of 0.9995, 0.9999 and 0.9997 for DA, 5-HT and NE, respectively. Accuracies and RSDs calculated for between-run and tested at concentrations of 30, 200, and 800μg L(-1) were in the range from 92.8% to 103.0%, and from 0.67 to 4.5%, respectively. Finally, the LOD values obtained can be considered very good (0.587, 0.381 and 1.23μg L(-1) for DA, 5-HT and NE, respectively). Copyright © 2013 Elsevier B.V. All rights reserved.

Optimization of detection conditions and single-laboratory validation of a multiresidue method for the determination of 135 pesticides and 25 organic pollutants in grapes and wine by gas chromatography time-of-flight mass spectrometry.

PubMed

Dasgupta, Soma; Banerjee, Kaushik; Dhumal, Kondiba N; Adsule, Pandurang G

2011-01-01

This paper describes single-laboratory validation of a multiresidue method for the determination of 135 pesticides, 12 dioxin-like polychlorinated biphenyls, 12 polyaromatic hydrocarbons, and bisphenol A in grapes and wine by GC/time-of-flight MS in a total run time of 48 min. The method is based on extraction with ethyl acetate in a sample-to-solvent ratio of 1:1, followed by selective dispersive SPE cleanup for grapes and wine. The GC/MS conditions were optimized for the chromatographic separation and to achieve highest S/N for all 160 target analytes, including the temperature-sensitive compounds, like captan and captafol, that are prone to degradation during analysis. An average recovery of 80-120% with RSD < 10% could be attained for all analytes except 17, for which the average recoveries were 70-80%. LOQ ranged within 10-50 ng/g, with < 25% expanded uncertainties, for 155 compounds in grapes and 151 in wine. In the incurred grape and wine samples, the residues of buprofezin, chlorpyriphos, metalaxyl, and myclobutanil were detected, with an RSD of < 5% (n = 6); the results were statistically similar to previously reported validated methods.

Development of a Direct Headspace Collection Method from Arabidopsis Seedlings Using HS-SPME-GC-TOF-MS Analysis

PubMed Central

Kusano, Miyako; Iizuka, Yumiko; Kobayashi, Makoto; Fukushima, Atsushi; Saito, Kazuki

2013-01-01

Plants produce various volatile organic compounds (VOCs), which are thought to be a crucial factor in their interactions with harmful insects, plants and animals. Composition of VOCs may differ when plants are grown under different nutrient conditions, i.e., macronutrient-deficient conditions. However, in plants, relationships between macronutrient assimilation and VOC composition remain unclear. In order to identify the kinds of VOCs that can be emitted when plants are grown under various environmental conditions, we established a conventional method for VOC profiling in Arabidopsis thaliana (Arabidopsis) involving headspace-solid-phase microextraction-gas chromatography-time-of-flight-mass spectrometry (HS-SPME-GC-TOF-MS). We grew Arabidopsis seedlings in an HS vial to directly perform HS analysis. To maximize the analytical performance of VOCs, we optimized the extraction method and the analytical conditions of HP-SPME-GC-TOF-MS. Using the optimized method, we conducted VOC profiling of Arabidopsis seedlings, which were grown under two different nutrition conditions, nutrition-rich and nutrition-deficient conditions. The VOC profiles clearly showed a distinct pattern with respect to each condition. This study suggests that HS-SPME-GC-TOF-MS analysis has immense potential to detect changes in the levels of VOCs in not only Arabidopsis, but other plants grown under various environmental conditions. PMID:24957989

A Method to Analyze and Optimize the Load Sharing of Split Path Transmissions

NASA Technical Reports Server (NTRS)

Krantz, Timothy L.

1996-01-01

Split-path transmissions are promising alternatives to the common planetary transmissions for rotorcraft. Heretofore, split-path designs proposed for or used in rotorcraft have featured load-sharing devices that add undesirable weight and complexity to the designs. A method was developed to analyze and optimize the load sharing in split-path transmissions without load-sharing devices. The method uses the clocking angle as a design parameter to optimize for equal load sharing. In addition, the clocking angle tolerance necessary to maintain acceptable load sharing can be calculated. The method evaluates the effects of gear-shaft twisting and bending, tooth bending, Hertzian deformations within bearings, and movement of bearing supports on load sharing. It was used to study the NASA split-path test gearbox and the U.S. Army's Comanche helicopter main rotor gearbox. Acceptable load sharing was found to be achievable and maintainable by using proven manufacturing processes. The analytical results compare favorably to available experimental data.

Lack of correlation between reaction speed and analytical sensitivity in isothermal amplification reveals the value of digital methods for optimization: validation using digital real-time RT-LAMP

PubMed Central

Khorosheva, Eugenia M.; Karymov, Mikhail A.; Selck, David A.; Ismagilov, Rustem F.

2016-01-01

In this paper, we asked if it is possible to identify the best primers and reaction conditions based on improvements in reaction speed when optimizing isothermal reactions. We used digital single-molecule, real-time analyses of both speed and efficiency of isothermal amplification reactions, which revealed that improvements in the speed of isothermal amplification reactions did not always correlate with improvements in digital efficiency (the fraction of molecules that amplify) or with analytical sensitivity. However, we observed that the speeds of amplification for single-molecule (in a digital device) and multi-molecule (e.g. in a PCR well plate) formats always correlated for the same conditions. Also, digital efficiency correlated with the analytical sensitivity of the same reaction performed in a multi-molecule format. Our finding was supported experimentally with examples of primer design, the use or exclusion of loop primers in different combinations, and the use of different enzyme mixtures in one-step reverse-transcription loop-mediated amplification (RT-LAMP). Our results show that measuring the digital efficiency of amplification of single-template molecules allows quick, reliable comparisons of the analytical sensitivity of reactions under any two tested conditions, independent of the speeds of the isothermal amplification reactions. PMID:26358811

Analytical and experimental studies of an optimum multisegment phased liner noise suppression concept

NASA Technical Reports Server (NTRS)

Sawdy, D. T.; Beckemeyer, R. J.; Patterson, J. D.

1976-01-01

Results are presented from detailed analytical studies made to define methods for obtaining improved multisegment lining performance by taking advantage of relative placement of each lining segment. Properly phased liner segments reflect and spatially redistribute the incident acoustic energy and thus provide additional attenuation. A mathematical model was developed for rectangular ducts with uniform mean flow. Segmented acoustic fields were represented by duct eigenfunction expansions, and mode-matching was used to ensure continuity of the total field. Parametric studies were performed to identify attenuation mechanisms and define preliminary liner configurations. An optimization procedure was used to determine optimum liner impedance values for a given total lining length, Mach number, and incident modal distribution. Optimal segmented liners are presented and it is shown that, provided the sound source is well-defined and flow environment is known, conventional infinite duct optimum attenuation rates can be improved. To confirm these results, an experimental program was conducted in a laboratory test facility. The measured data are presented in the form of analytical-experimental correlations. Excellent agreement between theory and experiment verifies and substantiates the analytical prediction techniques. The results indicate that phased liners may be of immediate benefit in the development of improved aircraft exhaust duct noise suppressors.

Multiresidue analytical method for pharmaceuticals and personal care products in sewage and sewage sludge by online direct immersion SPME on-fiber derivatization - GCMS.

PubMed

López-Serna, Rebeca; Marín-de-Jesús, David; Irusta-Mata, Rubén; García-Encina, Pedro Antonio; Lebrero, Raquel; Fdez-Polanco, María; Muñoz, Raúl

2018-08-15

The work here presented aimed at developing an analytical method for the simultaneous determination of 22 pharmaceuticals and personal care products, including 3 transformation products, in sewage and sludge. A meticulous method optimization, involving an experimental design, was carried out. The developed method was fully automated and consisted of the online extraction of 17 mL of water sample by Direct Immersion Solid Phase MicroExtraction followed by On-fiber Derivatization coupled to Gas Chromatography - Mass Spectrometry (DI-SPME - On-fiber Derivatization - GC - MS). This methodology was validated for 12 of the initial compounds as a reliable (relative recoveries above 90% for sewage and 70% for sludge; repeatability as %RSD below 10% in all cases), sensitive (LODs below 20 ng L -1 in sewage and 10 ng g -1 in sludge), versatile (sewage and sewage-sludge samples up to 15,000 ng L -1 and 900 ng g -1 , respectively) and green analytical alternative for many medium-tech routine laboratories around the world to keep up with both current and forecast environmental regulations requirements. The remaining 10 analytes initially considered showed insufficient suitability to be included in the final method. The methodology was successfully applied to real samples generated in a pilot scale sewage treatment reactor. Copyright © 2018 Elsevier B.V. All rights reserved.

The use of singular value gradients and optimization techniques to design robust controllers for multiloop systems

NASA Technical Reports Server (NTRS)

Newsom, J. R.; Mukhopadhyay, V.

1983-01-01

A method for designing robust feedback controllers for multiloop systems is presented. Robustness is characterized in terms of the minimum singular value of the system return difference matrix at the plant input. Analytical gradients of the singular values with respect to design variables in the controller are derived. A cumulative measure of the singular values and their gradients with respect to the design variables is used with a numerical optimization technique to increase the system's robustness. Both unconstrained and constrained optimization techniques are evaluated. Numerical results are presented for a two-input/two-output drone flight control system.

The use of singular value gradients and optimization techniques to design robust controllers for multiloop systems

NASA Technical Reports Server (NTRS)

Newsom, J. R.; Mukhopadhyay, V.

1983-01-01

A method for designing robust feedback controllers for multiloop systems is presented. Robustness is characterized in terms of the minimum singular value of the system return difference matrix at the plant input. Analytical gradients of the singular values with respect to design variables in the controller are derived. A cumulative measure of the singular values and their gradients with respect to the design variables is used with a numerical optimization technique to increase the system's robustness. Both unconstrained and constrained optimization techniques are evaluated. Numerical results are presented for a two output drone flight control system.

Novel and versatile solid-state chemiluminescence sensor based on TiO2-Ru(bpy)32+ nanoparticles for pharmaceutical drugs detection

NASA Astrophysics Data System (ADS)

Al-Hetlani, Entesar; Amin, Mohamed O.; Madkour, Metwally

2018-02-01

This work describes a novel and versatile solid-state chemiluminescence sensor for analyte detection using TiO2-Ru(bpy)32+-Ce(IV). Herein, we report the synthesis, characterization, optimization and application of a new type of hybrid nanoparticles (NPs). Mesoporous TiO2-Ru(bpy)32+ NPs were prepared using a modified sol-gel method by incorporating Ru(bpy)32+ into the initial reaction mixture at various concentrations. The resultant bright orange precipitate was characterized via transmission electron microscopy, N2 sorpometry, inductively coupled plasma-optical emission spectrometer (ICP-OES), Raman and UV-Vis spectroscopy techniques. The concentration of Ru(bpy)32+ complex in the NPs was quantified using ICP-OES, and its chemiluminescence (CL) response was measured and compared with the same concentration in the liquid phase using oxalate as model analyte. The results showed that this type of hybrid material exhibited a higher CL signal compared with the liquid phase due to the enlarged surface area of the hybrid NPs ( 149.6 m2/g). The amount of TiO2-Ru(bpy)32+ NPs and the effect of the analyte flow rate were also investigated to optimize the CL signal. The optimized system was further used to detect oxalate and two pharmaceutical drugs, namely, imipramine and promazine. The linear range for both drugs was 1-100 pm with limits of detection (LOD) of 0.1 and 0.5 pm, respectively. This approach is considered to be simple, low cost and facile and can be applied to a wide range of analytes.

Looking for new biomarkers of skin wound vitality with a cytokine-based multiplex assay: preliminary study.

PubMed

Peyron, Pierre-Antoine; Baccino, Éric; Nagot, Nicolas; Lehmann, Sylvain; Delaby, Constance

2017-02-01

Determination of skin wound vitality is an important issue in forensic practice. No reliable biomarker currently exists. Quantification of inflammatory cytokines in injured skin with MSD ® technology is an innovative and promising approach. This preliminary study aims to develop a protocol for the preparation and the analysis of skin samples. Samples from ante mortem wounds, post mortem wounds, and intact skin ("control samples") were taken from corpses at the autopsy. After an optimization of the pre-analytical protocol had been performed in terms of skin homogeneisation and proteic extraction, the concentration of TNF-α was measured in each sample with the MSD ® approach. Then five other cytokines of interest (IL-1β, IL-6, IL-10, IL-12p70 and IFN-γ) were simultaneously quantified with a MSD ® multiplex assay. The optimal pre-analytical conditions consist in a proteic extraction from a 6 mm diameter skin sample, in a PBS buffer with triton 0,05%. Our results show the linearity and the reproductibility of the TNF-α quantification with MSD ® , and an inter- and intra-individual variability of the concentrations of proteins. The MSD ® multiplex assay is likely to detect differential skin concentrations for each cytokine of interest. This preliminary study was used to develop and optimize the pre-analytical and analytical conditions of the MSD ® method using injured and healthy skin samples, for the purpose of looking for and identifying the cytokine, or the set of cytokines, that may be biomarkers of skin wound vitality.

Improved conventional and microwave-assisted silylation protocols for simultaneous gas chromatographic determination of tocopherols and sterols: Method development and multi-response optimization.

PubMed

Poojary, Mahesha M; Passamonti, Paolo

2016-12-09

This paper reports on improved conventional thermal silylation (CTS) and microwave-assisted silylation (MAS) methods for simultaneous determination of tocopherols and sterols by gas chromatography. Reaction parameters in each of the methods developed were systematically optimized using a full factorial design followed by a central composite design. Initially, experimental conditions for CTS were optimized using a block heater. Further, a rapid MAS was developed and optimized. To understand microwave heating mechanisms, MAS was optimized by two distinct modes of microwave heating: temperature-controlled MAS and power-controlled MAS, using dedicated instruments where reaction temperature and microwave power level were controlled and monitored online. Developed methods: were compared with routine overnight derivatization. On a comprehensive level, while both CTS and MAS were found to be efficient derivatization techniques, MAS significantly reduced the reaction time. The optimal derivatization temperature and time for CTS found to be 55°C and 54min, while it was 87°C and 1.2min for temperature-controlled MAS. Further, a microwave power of 300W and a derivatization time 0.5min found to be optimal for power-controlled MAS. The use of an appropriate derivatization solvent, such as pyridine, was found to be critical for the successful determination. Catalysts, like potassium acetate and 4-dimethylaminopyridine, enhanced the efficiency slightly. The developed methods showed excellent analytical performance in terms of linearity, accuracy and precision. Copyright © 2016 Elsevier B.V. All rights reserved.

Piezoresistive Cantilever Performance—Part II: Optimization

PubMed Central

Park, Sung-Jin; Doll, Joseph C.; Rastegar, Ali J.; Pruitt, Beth L.

2010-01-01

Piezoresistive silicon cantilevers fabricated by ion implantation are frequently used for force, displacement, and chemical sensors due to their low cost and electronic readout. However, the design of piezoresistive cantilevers is not a straightforward problem due to coupling between the design parameters, constraints, process conditions, and performance. We systematically analyzed the effect of design and process parameters on force resolution and then developed an optimization approach to improve force resolution while satisfying various design constraints using simulation results. The combined simulation and optimization approach is extensible to other doping methods beyond ion implantation in principle. The optimization results were validated by fabricating cantilevers with the optimized conditions and characterizing their performance. The measurement results demonstrate that the analytical model accurately predicts force and displacement resolution, and sensitivity and noise tradeoff in optimal cantilever performance. We also performed a comparison between our optimization technique and existing models and demonstrated eight times improvement in force resolution over simplified models. PMID:20333323

Optimal Trajectories for the Helicopter in One-Engine-Inoperative Terminal-Area Operations

NASA Technical Reports Server (NTRS)

Zhao, Yiyuan; Chen, Robert T. N.

1996-01-01

This paper presents a summary of a series of recent analytical studies conducted to investigate One-Engine-Inoperative (OEI) optimal control strategies and the associated optimal trajectories for a twin engine helicopter in Category-A terminal-area operations. These studies also examine the associated heliport size requirements and the maximum gross weight capability of the helicopter. Using an eight states, two controls, augmented point-mass model representative of the study helicopter, Continued TakeOff (CTO), Rejected TakeOff (RTO), Balked Landing (BL), and Continued Landing (CL) are investigated for both Vertical-TakeOff-and-Landing (VTOL) and Short-TakeOff-and-Landing (STOL) terminal-area operations. The formulation of the nonlinear optimal control problems with considerations for realistic constraints, solution methods for the two-point boundary-value problem, a new real-time generation method for the optimal OEI trajectories, and the main results of this series of trajectory optimization studies are presented. In particular, a new balanced- weight concept for determining the takeoff decision point for VTOL Category-A operations is proposed, extending the balanced-field length concept used for STOL operations.

Magnet pole shape design for reduction of thrust ripple of slotless permanent magnet linear synchronous motor with arc-shaped magnets considering end-effect based on analytical method

NASA Astrophysics Data System (ADS)

Shin, Kyung-Hun; Park, Hyung-Il; Kim, Kwan-Ho; Jang, Seok-Myeong; Choi, Jang-Young

2017-05-01

The shape of the magnet is essential to the performance of a slotless permanent magnet linear synchronous machine (PMLSM) because it is directly related to desirable machine performance. This paper presents a reduction in the thrust ripple of a PMLSM through the use of arc-shaped magnets based on electromagnetic field theory. The magnetic field solutions were obtained by considering end effect using a magnetic vector potential and two-dimensional Cartesian coordinate system. The analytical solution of each subdomain (PM, air-gap, coil, and end region) is derived, and the field solution is obtained by applying the boundary and interface conditions between the subdomains. In particular, an analytical method was derived for the instantaneous thrust and thrust ripple reduction of a PMLSM with arc-shaped magnets. In order to demonstrate the validity of the analytical results, the back electromotive force results of a finite element analysis and experiment on the manufactured prototype model were compared. The optimal point for thrust ripple minimization is suggested.

Analytical modelling of Halbach linear generator incorporating pole shifting and piece-wise spring for ocean wave energy harvesting

NASA Astrophysics Data System (ADS)

Tan, Yimin; Lin, Kejian; Zu, Jean W.

2018-05-01

Halbach permanent magnet (PM) array has attracted tremendous research attention in the development of electromagnetic generators for its unique properties. This paper has proposed a generalized analytical model for linear generators. The slotted stator pole-shifting and implementation of Halbach array have been combined for the first time. Initially, the magnetization components of the Halbach array have been determined using Fourier decomposition. Then, based on the magnetic scalar potential method, the magnetic field distribution has been derived employing specially treated boundary conditions. FEM analysis has been conducted to verify the analytical model. A slotted linear PM generator with Halbach PM has been constructed to validate the model and further improved using piece-wise springs to trigger full range reciprocating motion. A dynamic model has been developed to characterize the dynamic behavior of the slider. This analytical method provides an effective tool in development and optimization of Halbach PM generator. The experimental results indicate that piece-wise springs can be employed to improve generator performance under low excitation frequency.

Approximate analytical relationships for linear optimal aeroelastic flight control laws

NASA Astrophysics Data System (ADS)

Kassem, Ayman Hamdy

1998-09-01

This dissertation introduces new methods to uncover functional relationships between design parameters of a contemporary control design technique and the resulting closed-loop properties. Three new methods are developed for generating such relationships through analytical expressions: the Direct Eigen-Based Technique, the Order of Magnitude Technique, and the Cost Function Imbedding Technique. Efforts concentrated on the linear-quadratic state-feedback control-design technique applied to an aeroelastic flight control task. For this specific application, simple and accurate analytical expressions for the closed-loop eigenvalues and zeros in terms of basic parameters such as stability and control derivatives, structural vibration damping and natural frequency, and cost function weights are generated. These expressions explicitly indicate how the weights augment the short period and aeroelastic modes, as well as the closed-loop zeros, and by what physical mechanism. The analytical expressions are used to address topics such as damping, nonminimum phase behavior, stability, and performance with robustness considerations, and design modifications. This type of knowledge is invaluable to the flight control designer and would be more difficult to formulate when obtained from numerical-based sensitivity analysis.

Annual banned-substance review: analytical approaches in human sports drug testing.

PubMed

Thevis, Mario; Kuuranne, Tiia; Walpurgis, Katja; Geyer, Hans; Schänzer, Wilhelm

2016-01-01

The aim of improving anti-doping efforts is predicated on several different pillars, including, amongst others, optimized analytical methods. These commonly result from exploiting most recent developments in analytical instrumentation as well as research data on elite athletes' physiology in general, and pharmacology, metabolism, elimination, and downstream effects of prohibited substances and methods of doping, in particular. The need for frequent and adequate adaptations of sports drug testing procedures has been incessant, largely due to the uninterrupted emergence of new chemical entities but also due to the apparent use of established or even obsolete drugs for reasons other than therapeutic means, such as assumed beneficial effects on endurance, strength, and regeneration capacities. Continuing the series of annual banned-substance reviews, literature concerning human sports drug testing published between October 2014 and September 2015 is summarized and reviewed in reference to the content of the 2015 Prohibited List as issued by the World Anti-Doping Agency (WADA), with particular emphasis on analytical approaches and their contribution to enhanced doping controls. Copyright © 2016 John Wiley & Sons, Ltd.

Sustained prediction ability of net analyte preprocessing methods using reduced calibration sets. Theoretical and experimental study involving the spectrophotometric analysis of multicomponent mixtures.

PubMed

Goicoechea, H C; Olivieri, A C

2001-07-01

A newly developed multivariate method involving net analyte preprocessing (NAP) was tested using central composite calibration designs of progressively decreasing size regarding the multivariate simultaneous spectrophotometric determination of three active components (phenylephrine, diphenhydramine and naphazoline) and one excipient (methylparaben) in nasal solutions. Its performance was evaluated and compared with that of partial least-squares (PLS-1). Minimisation of the calibration predicted error sum of squares (PRESS) as a function of a moving spectral window helped to select appropriate working spectral ranges for both methods. The comparison of NAP and PLS results was carried out using two tests: (1) the elliptical joint confidence region for the slope and intercept of a predicted versus actual concentrations plot for a large validation set of samples and (2) the D-optimality criterion concerning the information content of the calibration data matrix. Extensive simulations and experimental validation showed that, unlike PLS, the NAP method is able to furnish highly satisfactory results when the calibration set is reduced from a full four-component central composite to a fractional central composite, as expected from the modelling requirements of net analyte based methods.

Determination of glycerophosphate and other anions in dentifrices by ion chromatography.

PubMed

Chen, Yongxin; Ye, Mingli; Cui, Hairong; Wu, Feiyan; Zhu, Yan; Fritz, James S

2006-06-16

Simple, reliable and sensitive analytical methods to determine the anions, such as fluoride, monofluorophaosphate, glycerophosphate related to anticaries are necessary for basic investigations of anticaries and quality control of dentifrices. A method for the simultaneous determination of organic acids, organic anions and inorganic anions in the sample of commercial toothpaste is proposed. Nine anions (fluoride, chloride, nitrite, nitrate, sulfate, phosphate, monofluorophaosphate, glycerophosphate and oxalic acid) were analyzed by means of ion chromatography using a gradient elution with KOH as mobile phase, IonPac AS18 as the separation column and suppressed conductivity detection. Optimized analytical conditions were further validated in terms of accuracy, precision and total uncertainty and the results showed the reliability of the IC method. The relative standard deviations (RSD) of the retention time and peak area of all species were less than 0.170 and 1.800%, respectively. The correlation coefficients for target analytes ranged from 0.9985 to 0.9996. The detection limit (signal to noise ratio of 3:1) of this method was at low ppb level (<15 ppb). The spiked recoveries for the anions were 96-103%. The method was applied to toothpaste without interferences.

Optimal sampling for radiotelemetry studies of spotted owl habitat and home range.

Treesearch

Andrew B. Carey; Scott P. Horton; Janice A. Reid

1989-01-01

Radiotelemetry studies of spotted owl (Strix occidentalis) ranges and habitat-use must be designed efficiently to estimate parameters needed for a sample of individuals sufficient to describe the population. Independent data are required by analytical methods and provide the greatest return of information per effort. We examined time series of...

Attractive design: an elution solvent optimization platform for magnetic-bead-based fractionation using digital microfluidics and design of experiments.

PubMed

Lafrenière, Nelson M; Mudrik, Jared M; Ng, Alphonsus H C; Seale, Brendon; Spooner, Neil; Wheeler, Aaron R

2015-04-07

There is great interest in the development of integrated tools allowing for miniaturized sample processing, including solid phase extraction (SPE). We introduce a new format for microfluidic SPE relying on C18-functionalized magnetic beads that can be manipulated in droplets in a digital microfluidic platform. This format provides the opportunity to tune the amount (and potentially the type) of stationary phase on-the-fly, and allows the removal of beads after the extraction (to enable other operations in same device-space), maintaining device reconfigurability. Using the new method, we employed a design of experiments (DOE) operation to enable automated on-chip optimization of elution solvent composition for reversed phase SPE of a model system. Further, conditions were selected to enable on-chip fractionation of multiple analytes. Finally, the method was demonstrated to be useful for online cleanup of extracts from dried blood spot (DBS) samples. We anticipate this combination of features will prove useful for separating a wide range of analytes, from small molecules to peptides, from complex matrices.

Fast UPLC/PDA determination of squalene in Sicilian P.D.O. pistachio from Bronte: Optimization of oil extraction method and analytical characterization.

PubMed

Salvo, Andrea; La Torre, Giovanna Loredana; Di Stefano, Vita; Capocchiano, Valentina; Mangano, Valentina; Saija, Emanuele; Pellizzeri, Vito; Casale, Katia Erminia; Dugo, Giacomo

2017-04-15

A fast reversed-phase UPLC method was developed for squalene determination in Sicilian pistachio samples that entry in the European register of the products with P.D.O. In the present study the SPE procedure was optimized for the squalene extraction prior to the UPLC/PDA analysis. The precision of the full analytical procedure was satisfactory and the mean recoveries were 92.8±0.3% and 96.6±0.1% for 25 and 50mgL -1 level of addition, respectively. Selected chromatographic conditions allowed a very fast squalene determination; in fact it was well separated in ∼0.54min with good resolution. Squalene was detected in all the pistachio samples analyzed and the levels ranged from 55.45-226.34mgkg -1 . Comparing our results with those of other studies it emerges that squalene contents in P.D.O. Sicilian pistachio samples, generally, were higher than those measured for other samples of different geographic origins. Copyright © 2016 Elsevier Ltd. All rights reserved.

Simultaneous Determination of Food-Related Biogenic Amines and Precursor Amino Acids Using in Situ Derivatization Ultrasound-Assisted Dispersive Liquid-Liquid Microextraction by Ultra-High-Performance Liquid Chromatography Tandem Mass Spectrometry.

PubMed

He, Yongrui; Zhao, Xian-En; Wang, Renjun; Wei, Na; Sun, Jing; Dang, Jun; Chen, Guang; Liu, Zhiqiang; Zhu, Shuyun; You, Jinmao

2016-11-02

A simple, rapid, sensitive, selective, and environmentally friendly method, based on in situ derivatization ultrasound-assisted dispersive liquid-liquid microextraction (in situ DUADLLME) coupled with ultra-high-performance liquid chromatography tandem mass spectrometry (UHPLC-MS/MS) using multiple reaction monitoring (MRM) mode has been developed for the simultaneous determination of food-related biogenic amines and amino acids. A new mass-spectrometry-sensitive derivatization reagent 4'-carbonyl chloride rosamine (CCR) was designed, synthesized, and first reported. Parameters and conditions of in situ DUADLLME and UHPLC-MS/MS were optimized in detail. Under the optimized conditions, the in situ DUADLLME was completed speedily (within 1 min) with high derivatization efficiencies (≥98.5%). With the cleanup and concentration of microextraction step, good analytical performance was obtained for the analytes. The results showed that this method was accurate and practical for quantification of biogenic amines and amino acids in common food samples (red wine, beer, wine, cheese, sausage, and fish).

Fully Anisotropic Rotational Diffusion Tensor from Molecular Dynamics Simulations.

PubMed

Linke, Max; Köfinger, Jürgen; Hummer, Gerhard

2018-05-31

We present a method to calculate the fully anisotropic rotational diffusion tensor from molecular dynamics simulations. Our approach is based on fitting the time-dependent covariance matrix of the quaternions that describe the rigid-body rotational dynamics. Explicit analytical expressions have been derived for the covariances by Favro, which are valid irrespective of the degree of anisotropy. We use these expressions to determine an optimal rotational diffusion tensor from trajectory data. The molecular structures are aligned against a reference by optimal rigid-body superposition. The quaternion covariances can then be obtained directly from the rotation matrices used in the alignment. The rotational diffusion tensor is determined by a fit to the time-dependent quaternion covariances, or directly by Laplace transformation and matrix diagonalization. To quantify uncertainties in the fit, we derive analytical expressions and compare them with the results of Brownian dynamics simulations of anisotropic rotational diffusion. We apply the method to microsecond long trajectories of the Dickerson-Drew B-DNA dodecamer and of horse heart myoglobin. The anisotropic rotational diffusion tensors calculated from simulations agree well with predictions from hydrodynamics.

Load balancing prediction method of cloud storage based on analytic hierarchy process and hybrid hierarchical genetic algorithm.

PubMed

Zhou, Xiuze; Lin, Fan; Yang, Lvqing; Nie, Jing; Tan, Qian; Zeng, Wenhua; Zhang, Nian

2016-01-01

With the continuous expansion of the cloud computing platform scale and rapid growth of users and applications, how to efficiently use system resources to improve the overall performance of cloud computing has become a crucial issue. To address this issue, this paper proposes a method that uses an analytic hierarchy process group decision (AHPGD) to evaluate the load state of server nodes. Training was carried out by using a hybrid hierarchical genetic algorithm (HHGA) for optimizing a radial basis function neural network (RBFNN). The AHPGD makes the aggregative indicator of virtual machines in cloud, and become input parameters of predicted RBFNN. Also, this paper proposes a new dynamic load balancing scheduling algorithm combined with a weighted round-robin algorithm, which uses the predictive periodical load value of nodes based on AHPPGD and RBFNN optimized by HHGA, then calculates the corresponding weight values of nodes and makes constant updates. Meanwhile, it keeps the advantages and avoids the shortcomings of static weighted round-robin algorithm.

Dispersive solid-phase extraction based on oleic acid-coated magnetic nanoparticles followed by gas chromatography-mass spectrometry for UV-filter determination in water samples.

PubMed

Román, Iván P; Chisvert, Alberto; Canals, Antonio

2011-05-06

A sensitive analytical method to concentrate and determine extensively used UV filters in cosmetic products at (ultra)trace levels in water samples is presented. The method is based on a sample treatment using dispersive solid-phase extraction (dSPE) with laboratory-made chemisorbed oleic acid-coated cobalt ferrite (CoFe(2)O(4)@oleic acid) magnetic nanoparticles (MNPs) as optimized sorbent for the target analytes. The variables involved in dSPE were studied and optimized in terms of sensitivity, and the optimum conditions were: mass of sorbent, 100mg; donor phase volume, 75 mL; pH, 3; and sodium chloride concentration, 30% (w/v). After dSPE, the MNPs were eluted twice with 1.5 mL of hexane, and then the eluates were evaporated to dryness and reconstituted with 50 μL of N,O-bis(trimethylsilyl)trifluoroacetamide (BSTFA) for the injection into the gas chromatography-mass spectrometry (GC-MS). Under the optimized experimental conditions the method provided good levels of repeatability with relative standard deviations below 16% (n=5, at 100 ng L(-1) level). Limit of detection values ranged between 0.2 and 6.0 ng L(-1), due to the high enrichment factors achieved (i.e., 453-748). Finally, the proposed method was applied to the analysis of water samples of different origin (tap, river and sea). Recovery values showed that the matrices under consideration do not significantly affect the extraction process. Copyright © 2011 Elsevier B.V. All rights reserved.

Next Generation Offline Approaches to Trace Gas-Phase Organic Compound Speciation: Sample Collection and Analysis

NASA Astrophysics Data System (ADS)

Sheu, R.; Marcotte, A.; Khare, P.; Ditto, J.; Charan, S.; Gentner, D. R.

2017-12-01

Intermediate-volatility and semi-volatile organic compounds (I/SVOCs) are major precursors to secondary organic aerosol, and contribute to tropospheric ozone formation. Their wide volatility range, chemical complexity, behavior in analytical systems, and trace concentrations present numerous hurdles to characterization. We present an integrated sampling-to-analysis system for the collection and offline analysis of trace gas-phase organic compounds with the goal of preserving and recovering analytes throughout sample collection, transport, storage, and thermal desorption for accurate analysis. Custom multi-bed adsorbent tubes are used to collect samples for offline analysis by advanced analytical detectors. The analytical instrumentation comprises an automated thermal desorption system that introduces analytes from the adsorbent tubes into a gas chromatograph, which is coupled with an electron ionization mass spectrometer (GC-EIMS) and other detectors. In order to optimize the collection and recovery for a wide range of analyte volatility and functionalization, we evaluated a variety of commercially-available materials, including Res-Sil beads, quartz wool, glass beads, Tenax TA, and silica gel. Key properties for optimization include inertness, versatile chemical capture, minimal affinity for water, and minimal artifacts or degradation byproducts; these properties were assessed with a diverse mix of traditionally-measured and functionalized analytes. Along with a focus on material selection, we provide recommendations spanning the entire sampling-and-analysis process to improve the accuracy of future comprehensive I/SVOC measurements, including oxygenated and other functionalized I/SVOCs. We demonstrate the performance of our system by providing results on speciated VOCs-SVOCs from indoor, outdoor, and chamber studies that establish the utility of our protocols and pave the way for precise laboratory characterization via a mix of detection methods.

Design of compact long-period gratings imprinted in optimized photonic crystal fibers

NASA Astrophysics Data System (ADS)

Seraji, F. E.; Chehreghani Anzabi, L.; Farsinezhad, S.

2009-10-01

To imprint a long-period grating (LPG) in a photonic crystal fiber (PCF) with an optimum response, first the parameters of the PCF should be optimized. In this paper, by using a semi-analytical enhanced improved vectorial effective index method, the optimized PCF parameters are determined by dividing the single-mode operation of the PCF into two regions in terms of air-hole spacing Λ ( Λ>3 μm and Λ≤3 μm). For each region appropriate expressions are suggested to evaluate the PCF parameters. By calculating the effective refractive index difference between the optimized core and cladding of the PCF under a phase-matching condition, the optimum grating period in terms of the PCF parameters is obtained.

Application of support vector regression for optimization of vibration flow field of high-density polyethylene melts characterized by small angle light scattering

NASA Astrophysics Data System (ADS)

Xian, Guangming

2018-03-01

In this paper, the vibration flow field parameters of polymer melts in a visual slit die are optimized by using intelligent algorithm. Experimental small angle light scattering (SALS) patterns are shown to characterize the processing process. In order to capture the scattered light, a polarizer and an analyzer are placed before and after the polymer melts. The results reported in this study are obtained using high-density polyethylene (HDPE) with rotation speed at 28 rpm. In addition, support vector regression (SVR) analytical method is introduced for optimization the parameters of vibration flow field. This work establishes the general applicability of SVR for predicting the optimal parameters of vibration flow field.

Space mapping method for the design of passive shields

NASA Astrophysics Data System (ADS)

Sergeant, Peter; Dupré, Luc; Melkebeek, Jan

2006-04-01

The aim of the paper is to find the optimal geometry of a passive shield for the reduction of the magnetic stray field of an axisymmetric induction heater. For the optimization, a space mapping algorithm is used that requires two models. The first is an accurate model with a high computational effort as it contains finite element models. The second is less accurate, but it has a low computational effort as it uses an analytical model: the shield is replaced by a number of mutually coupled coils. The currents in the shield are found by solving an electrical circuit. Space mapping combines both models to obtain the optimal passive shield fast and accurately. The presented optimization technique is compared with gradient, simplex, and genetic algorithms.

Simultaneous quantification of the boar-taint compounds skatole and androstenone by surface-enhanced Raman scattering (SERS) and multivariate data analysis.

PubMed

Sørensen, Klavs M; Westley, Chloe; Goodacre, Royston; Engelsen, Søren Balling

2015-10-01

This study investigates the feasibility of using surface-enhanced Raman scattering (SERS) for the quantification of absolute levels of the boar-taint compounds skatole and androstenone in porcine fat. By investigation of different types of nanoparticles, pH and aggregating agents, an optimized environment that promotes SERS of the analytes was developed and tested with different multivariate spectral pre-processing techniques, and this was combined with variable selection on a series of analytical standards. The resulting method exhibited prediction errors (root mean square error of cross validation, RMSECV) of 2.4 × 10(-6) M skatole and 1.2 × 10(-7) M androstenone, with a limit of detection corresponding to approximately 2.1 × 10(-11) M for skatole and approximately 1.8 × 10(-10) for androstenone. The method was subsequently tested on porcine fat extract, leading to prediction errors (RMSECV) of 0.17 μg/g for skatole and 1.5 μg/g for androstenone. It is clear that this optimized SERS method, when combined with multivariate analysis, shows great potential for optimization into an on-line application, which will be the first of its kind, and opens up possibilities for simultaneous detection of other meat-quality metabolites or pathogen markers. Graphical abstract Artistic rendering of a laser-illuminated gold colloid sphere with skatole and androstenone adsorbed on the surface.

Development of a fast capillary electrophoresis method for determination of carbohydrates in honey samples.

PubMed

Rizelio, Viviane Maria; Tenfen, Laura; da Silveira, Roberta; Gonzaga, Luciano Valdemiro; Costa, Ana Carolina Oliveira; Fett, Roseane

2012-05-15

In this study, the determination of fructose, glucose and sucrose by capillary electrophoresis (CE) was investigated. The tendency of the analyte to undergo electromigration dispersion and the buffer capacity were evaluated using the Peakmaster(®) software and considered in the optimization of the background electrolyte, which was composed of 20 mmol L(-1) sorbic acid, 0.2 mmol L(-1) CTAB and 40 mmol L(-1) NaOH at pH 12.2. Under optimal CE conditions, the separation of the substances investigated was achieved in less than 2 min. The detection limits for the three analytes were in the range of 0.022 and 0.029 g L(-1) and precision measurements within 0.62-4.69% were achieved. The proposed methodology was applied in the quantitative analysis by direct injection of in honey samples to determine the main sugars presents. The samples were previously dissolved in deionized water and filtered with no other sample treatment. The mean values for fructose, glucose and sucrose were in the ranges of 33.65-45.46 g 100g(-1), 24.63-35.06 g 100g(-1) and <0.22-1.32 g 100g(-1), respectively. The good analytical performance of the method makes it suitable for implementation in food laboratories for the routine analysis of honey samples. Copyright © 2012 Elsevier B.V. All rights reserved.

Novel HPLC-UV Method for Simultaneous Determination of Fat-soluble Vitamins and Coenzyme Q10 in Medicines and Supplements.

PubMed

Temova-Rakuša, Žane; Srečnik, Eva; Roškar, Robert

2017-09-01

A precise, accurate and rapid HPLC-UV method for simultaneous determination of fat-soluble vitamins (vitamin D3, E-acetate, K1, β-carotene, A-palmitate) and coenzyme Q10 was developed and validated according to ICH guidelines. Optimal chromatographic separation of the analytes in minimal analysis time (8 min) was achieved on a Luna C18 150 × 4.6 mm column using a mixture of acetonitrile, tetrahydrofuran and water (50:45:5, v/v/v). The described reversed phase HPLC method is the first published for quantification of these five fat-soluble vitamins and coenzyme Q10 within a single chromatographic run. The method was further applied for quantification of the analytes in selected liquid and solid dosage forms, registered as nutritional supplements and prescription medicines, which confirmed its suitability for routine analysis.

How Much Can We Learn from a Single Chromatographic Experiment? A Bayesian Perspective.

PubMed

Wiczling, Paweł; Kaliszan, Roman

2016-01-05

In this work, we proposed and investigated a Bayesian inference procedure to find the desired chromatographic conditions based on known analyte properties (lipophilicity, pKa, and polar surface area) using one preliminary experiment. A previously developed nonlinear mixed effect model was used to specify the prior information about a new analyte with known physicochemical properties. Further, the prior (no preliminary data) and posterior predictive distribution (prior + one experiment) were determined sequentially to search towards the desired separation. The following isocratic high-performance reversed-phase liquid chromatographic conditions were sought: (1) retention time of a single analyte within the range of 4-6 min and (2) baseline separation of two analytes with retention times within the range of 4-10 min. The empirical posterior Bayesian distribution of parameters was estimated using the "slice sampling" Markov Chain Monte Carlo (MCMC) algorithm implemented in Matlab. The simulations with artificial analytes and experimental data of ketoprofen and papaverine were used to test the proposed methodology. The simulation experiment showed that for a single and two randomly selected analytes, there is 97% and 74% probability of obtaining a successful chromatogram using none or one preliminary experiment. The desired separation for ketoprofen and papaverine was established based on a single experiment. It was confirmed that the search for a desired separation rarely requires a large number of chromatographic analyses at least for a simple optimization problem. The proposed Bayesian-based optimization scheme is a powerful method of finding a desired chromatographic separation based on a small number of preliminary experiments.

Analytic Shielding Optimization to Reduce Crew Exposure to Ionizing Radiation Inside Space Vehicles

NASA Technical Reports Server (NTRS)

Gaza, Razvan; Cooper, Tim P.; Hanzo, Arthur; Hussein, Hesham; Jarvis, Kandy S.; Kimble, Ryan; Lee, Kerry T.; Patel, Chirag; Reddell, Brandon D.; Stoffle, Nicholas;

Quantum State Tomography via Linear Regression Estimation

PubMed Central

Qi, Bo; Hou, Zhibo; Li, Li; Dong, Daoyi; Xiang, Guoyong; Guo, Guangcan

2013-01-01

A simple yet efficient state reconstruction algorithm of linear regression estimation (LRE) is presented for quantum state tomography. In this method, quantum state reconstruction is converted into a parameter estimation problem of a linear regression model and the least-squares method is employed to estimate the unknown parameters. An asymptotic mean squared error (MSE) upper bound for all possible states to be estimated is given analytically, which depends explicitly upon the involved measurement bases. This analytical MSE upper bound can guide one to choose optimal measurement sets. The computational complexity of LRE is O(d4) where d is the dimension of the quantum state. Numerical examples show that LRE is much faster than maximum-likelihood estimation for quantum state tomography. PMID:24336519

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

Dall-Anese, Emiliano; Simonetto, Andrea

This paper focuses on the design of online algorithms based on prediction-correction steps to track the optimal solution of a time-varying constrained problem. Existing prediction-correction methods have been shown to work well for unconstrained convex problems and for settings where obtaining the inverse of the Hessian of the cost function can be computationally affordable. The prediction-correction algorithm proposed in this paper addresses the limitations of existing methods by tackling constrained problems and by designing a first-order prediction step that relies on the Hessian of the cost function (and do not require the computation of its inverse). Analytical results are establishedmore » to quantify the tracking error. Numerical simulations corroborate the analytical results and showcase performance and benefits of the algorithms.« less

Ion-pairing HPLC methods to determine EDTA and DTPA in small molecule and biological pharmaceutical formulations.

PubMed

Wang, George; Tomasella, Frank P

2016-06-01

Ion-pairing high-performance liquid chromatography-ultraviolet (HPLC-UV) methods were developed to determine two commonly used chelating agents, ethylenediaminetetraacetic acid (EDTA) in Abilify® (a small molecule drug with aripiprazole as the active pharmaceutical ingredient) oral solution and diethylenetriaminepentaacetic acid (DTPA) in Yervoy® (a monoclonal antibody drug with ipilimumab as the active pharmaceutical ingredient) intravenous formulation. Since the analytes, EDTA and DTPA, do not contain chromophores, transition metal ions (Cu 2+ , Fe 3+ ) which generate highly stable metallocomplexes with the chelating agents were added into the sample preparation to enhance UV detection. The use of metallocomplexes with ion-pairing chromatography provides the ability to achieve the desired sensitivity and selectivity in the development of the method. Specifically, the sample preparation involving metallocomplex formation allowed sensitive UV detection. Copper was utilized for the determination of EDTA and iron was utilized for the determination of DTPA. In the case of EDTA, a gradient mobile phase separated the components of the formulation from the analyte. In the method for DTPA, the active drug substance, ipilimumab, was eluted in the void. In addition, the optimization of the concentration of the ion-pairing reagent was discussed as a means of enhancing the retention of the aminopolycarboxylic acids (APCAs) including EDTA and DTPA and the specificity of the method. The analytical method development was designed based on the chromatographic properties of the analytes, the nature of the sample matrix and the intended purpose of the method. Validation data were presented for the two methods. Finally, both methods were successfully utilized in determining the fate of the chelates.

Macro elemental analysis of food samples by nuclear analytical technique

NASA Astrophysics Data System (ADS)

Syahfitri, W. Y. N.; Kurniawati, S.; Adventini, N.; Damastuti, E.; Lestiani, D. D.

2017-06-01

Energy-dispersive X-ray fluorescence (EDXRF) spectrometry is a non-destructive, rapid, multi elemental, accurate, and environment friendly analysis compared with other detection methods. Thus, EDXRF spectrometry is applicable for food inspection. The macro elements calcium and potassium constitute important nutrients required by the human body for optimal physiological functions. Therefore, the determination of Ca and K content in various foods needs to be done. The aim of this work is to demonstrate the applicability of EDXRF for food analysis. The analytical performance of non-destructive EDXRF was compared with other analytical techniques; neutron activation analysis and atomic absorption spectrometry. Comparison of methods performed as cross checking results of the analysis and to overcome the limitations of the three methods. Analysis results showed that Ca found in food using EDXRF and AAS were not significantly different with p-value 0.9687, whereas p-value of K between EDXRF and NAA is 0.6575. The correlation between those results was also examined. The Pearson correlations for Ca and K were 0.9871 and 0.9558, respectively. Method validation using SRM NIST 1548a Typical Diet was also applied. The results showed good agreement between methods; therefore EDXRF method can be used as an alternative method for the determination of Ca and K in food samples.

Analytical method for the evaluation of the outdoor air contamination by emerging pollutants using tree leaves as bioindicators.

PubMed

Barroso, Pedro José; Martín, Julia; Santos, Juan Luis; Aparicio, Irene; Alonso, Esteban

2018-01-01

In this work, an analytical method, based on sonication-assisted extraction, clean-up by dispersive solid-phase extraction and determination by liquid chromatography-tandem mass spectrometry, has been developed and validated for the simultaneous determination of 15 emerging pollutants in leaves from four ornamental tree species. Target compounds include perfluorinated organic compounds, plasticizers, surfactants, brominated flame retardant, and preservatives. The method was optimized using Box-Behnken statistical experimental design with response surface methodology and validated in terms of recovery, accuracy, precision, and method detection and quantification limits. Quantification of target compounds was carried out using matrix-matched calibration curves. The highest recoveries were achieved for the perfluorinated organic compounds (mean values up to 87%) and preservatives (up to 88%). The lowest recoveries were achieved for plasticizers (51%) and brominated flame retardant (63%). Method detection and quantification limits were in the ranges 0.01-0.09 ng/g dry matter (dm) and 0.02-0.30 ng/g dm, respectively, for most of the target compounds. The method was successfully applied to the determination of the target compounds on leaves from four tree species used as urban ornamental trees (Citrus aurantium, Celtis australis, Platanus hispanica, and Jacaranda mimosifolia). Graphical abstract Analytical method for the biomonitorization of emerging pollutants in outdoor air.

Aerodynamic shape optimization using control theory

NASA Technical Reports Server (NTRS)

Reuther, James

1996-01-01

Aerodynamic shape design has long persisted as a difficult scientific challenge due its highly nonlinear flow physics and daunting geometric complexity. However, with the emergence of Computational Fluid Dynamics (CFD) it has become possible to make accurate predictions of flows which are not dominated by viscous effects. It is thus worthwhile to explore the extension of CFD methods for flow analysis to the treatment of aerodynamic shape design. Two new aerodynamic shape design methods are developed which combine existing CFD technology, optimal control theory, and numerical optimization techniques. Flow analysis methods for the potential flow equation and the Euler equations form the basis of the two respective design methods. In each case, optimal control theory is used to derive the adjoint differential equations, the solution of which provides the necessary gradient information to a numerical optimization method much more efficiently then by conventional finite differencing. Each technique uses a quasi-Newton numerical optimization algorithm to drive an aerodynamic objective function toward a minimum. An analytic grid perturbation method is developed to modify body fitted meshes to accommodate shape changes during the design process. Both Hicks-Henne perturbation functions and B-spline control points are explored as suitable design variables. The new methods prove to be computationally efficient and robust, and can be used for practical airfoil design including geometric and aerodynamic constraints. Objective functions are chosen to allow both inverse design to a target pressure distribution and wave drag minimization. Several design cases are presented for each method illustrating its practicality and efficiency. These include non-lifting and lifting airfoils operating at both subsonic and transonic conditions.

Assessment of Trading Partners for China's Rare Earth Exports Using a Decision Analytic Approach

PubMed Central

He, Chunyan; Lei, Yalin; Ge, Jianping

2014-01-01

Chinese rare earth export policies currently result in accelerating its depletion. Thus adopting an optimal export trade selection strategy is crucial to determining and ultimately identifying the ideal trading partners. This paper introduces a multi-attribute decision-making methodology which is then used to select the optimal trading partner. In the method, an evaluation criteria system is established to assess the seven top trading partners based on three dimensions: political relationships, economic benefits and industrial security. Specifically, a simple additive weighing model derived from an additive utility function is utilized to calculate, rank and select alternatives. Results show that Japan would be the optimal trading partner for Chinese rare earths. The criteria evaluation method of trading partners for China's rare earth exports provides the Chinese government with a tool to enhance rare earth industrial policies. PMID:25051534

Assessment of trading partners for China's rare earth exports using a decision analytic approach.

PubMed

He, Chunyan; Lei, Yalin; Ge, Jianping

2014-01-01

Chinese rare earth export policies currently result in accelerating its depletion. Thus adopting an optimal export trade selection strategy is crucial to determining and ultimately identifying the ideal trading partners. This paper introduces a multi-attribute decision-making methodology which is then used to select the optimal trading partner. In the method, an evaluation criteria system is established to assess the seven top trading partners based on three dimensions: political relationships, economic benefits and industrial security. Specifically, a simple additive weighing model derived from an additive utility function is utilized to calculate, rank and select alternatives. Results show that Japan would be the optimal trading partner for Chinese rare earths. The criteria evaluation method of trading partners for China's rare earth exports provides the Chinese government with a tool to enhance rare earth industrial policies.

The current preference for the immuno-analytical ELISA method for quantitation of steroid hormones (endocrine disruptor compounds) in wastewater in South Africa.

PubMed

Manickum, Thavrin; John, Wilson

2015-07-01

The availability of national test centers to offer a routine service for analysis and quantitation of some selected steroid hormones [natural estrogens (17-β-estradiol, E2; estrone, E1; estriol, E3), synthetic estrogen (17-α-ethinylestradiol, EE2), androgen (testosterone), and progestogen (progesterone)] in wastewater matrix was investigated; corresponding internationally used chemical- and immuno-analytical test methods were reviewed. The enzyme-linked immunosorbent assay (ELISA) (immuno-analytical technique) was also assessed for its suitability as a routine test method to quantitate the levels of these hormones at a sewage/wastewater treatment plant (WTP) (Darvill, Pietermaritzburg, South Africa), over a 2-year period. The method performance and other relevant characteristics of the immuno-analytical ELISA method were compared to the conventional chemical-analytical methodology, like gas/liquid chromatography-mass spectrometry (GC/LC-MS), and GC-LC/tandem mass spectrometry (MSMS), for quantitation of the steroid hormones in wastewater and environmental waters. The national immuno-analytical ELISA technique was found to be sensitive (LOQ 5 ng/L, LOD 0.2-5 ng/L), accurate (mean recovery 96%), precise (RSD 7-10%), and cost-effective for screening and quantitation of these steroid hormones in wastewater and environmental water matrix. A survey of the most current international literature indicates a fairly equal use of the LC-MS/MS, GC-MS/MS (chemical-analytical), and ELISA (immuno-analytical) test methods for screening and quantitation of the target steroid hormones in both water and wastewater matrix. Internationally, the observed sensitivity, based on LOQ (ng/L), for the steroid estrogens E1, E2, EE2, is, in decreasing order: LC-MSMS (0.08-9.54) > GC-MS (1) > ELISA (5) (chemical-analytical > immuno-analytical). At the national level, the routine, unoptimized chemical-analytical LC-MSMS method was found to lack the required sensitivity for meeting environmental requirements for steroid hormone quantitation. Further optimization of the sensitivity of the chemical-analytical LC-tandem mass spectrometry methods, especially for wastewater screening, in South Africa is required. Risk assessment studies showed that it was not practical to propose standards or allowable limits for the steroid estrogens E1, E2, EE2, and E3; the use of predicted-no-effect concentration values of the steroid estrogens appears to be appropriate for use in their risk assessment in relation to aquatic organisms. For raw water sources, drinking water, raw and treated wastewater, the use of bioassays, with trigger values, is a useful screening tool option to decide whether further examination of specific endocrine activity may be warranted, or whether concentrations of such activity are of low priority, with respect to health concerns in the human population. The achievement of improved quantitation limits for immuno-analytical methods, like ELISA, used for compound quantitation, and standardization of the method for measuring E2 equivalents (EEQs) used for biological activity (endocrine: e.g., estrogenic) are some areas for future EDC research.

New Material for Surface-Enhanced Raman Spectroscopy

NASA Technical Reports Server (NTRS)

Farquharson, Stuart; Nelson, Chad; Lee, Yuan

2004-01-01

A chemical method of synthesis and application of coating materials that are especially suitable for surface-enhanced Raman spectroscopy (SERS) has been developed. The purpose of this development is to facilitate the utilization of the inherently high sensitivity of SERS to detect chemicals of interest (analytes) in trace amounts, without need for lengthy sample preparation. Up to now, the use of SERS has not become routine because the methods available have not been able to reproduce sampling conditions and provide quantitative measurements. In contrast, the coating materials of the present method enable analysis with minimum preparation of samples, and SERS measurements made using these materials are reproducible and reversible. Moreover, unlike in methods investigated in prior efforts to implement SERS, sampling is not restricted to such specific environments as electrolytes or specific solvents. The coating materials of this method are porous glasses, formed in sol-gel processes, that contain small particles of gold or silver metal. Materials of this type can be applied to the sample-contact surfaces of a variety of sampling and sensing devices, including glass slides, glass vials, fiber-optic probes, and glass tubes. Glass vials with their insides coated according to this method are particularly convenient for SERS to detect trace chemicals in solutions: One simply puts a sample solution containing the analyte(s) into a vial, then puts the vial into a Raman spectrometer for analysis. The chemical ingredients and the physical conditions of the sol-gel process have been selected so that the porous glass formed incorporates particles of the desired metal with size(s) to match the wavelength(s) of the SERS excitation laser in order to optimize the generation of surface plasmons. The ingredients and processing conditions have further been chosen to tailor the porosity and polarity of the glass to optimize the sample flow and the interaction between the analyte(s) and the plasmon field that generates Raman photons. The porous silica network of a sol-gel glass creates a unique environment for stabilizing SERS-active metal particles. Relative to other material structures that could be considered for SERS, the porous silica network offers higher specific surface area and thus greater interaction between analyte molecules and metal particles. Efforts to perform SERS measurements with the help of sampling devices coated by this method have been successful. In tests, numerous organic and inorganic chemicals were analyzed in several solvents, including water. The results of the tests indicate that the SERS measurements were reproducible within 10 percent and linear over five orders of magnitude. One measure of the limits of detectability of chemicals in these tests was found to be a concentration of 300 parts per billion. Further development may eventually make it possible to realize the full potential sensitivity of SERS for detecting some analytes in quantities as small as a single molecule.

Environmental applications for the analysis of chlorinated dibenzo-p-dioxins and dibenzofurans using mass spectrometry/mass spectrometry

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

Reiner, E.J.; Schellenberg, D.H.; Taguchi, V.Y.

1991-01-01

A mass spectrometry/mass spectrometry-multiple reaction monitoring (MS/MS-MRM) technique for the analysis of all tetra- through octachlorinated dibenzo-p-dioxins (Cl{sub x}DD, x = 4-8) and dibenzofurans (Cl{sub x}DF, x = 4-8) has been developed at the Ministry of the Environment (MOE) utilizing a triple quadrupole mass spectrometer. Optimization of instrumental parameters using the analyte of interest in a direct insertion probe (DIP) resulted in sensitivities approaching those obtainable by high-resolution mass spectrometric (HRMS) methods. All congeners of dioxins and furans were detected in the femtogram range. Results on selected samples indicated that for some matrices, fewer chemical interferences were observed by MS/MSmore » than by HRMS. The technique used to optimize the instrument for chlorinated dibenzo-p-dioxins (CDDs) and chlorinated dibenzofurans (CDFs) analysis is adaptable to other analytes.« less

Complete characterization of the spasing (L-L) curve of a three-level quantum coherence enhanced spaser for design optimization

NASA Astrophysics Data System (ADS)

Kumarapperuma, Lakshitha; Premaratne, Malin; Jha, Pankaj K.; Stockman, Mark I.; Agrawal, Govind P.

2018-05-01

We demonstrate that it is possible to derive an approximate analytical expression to characterize the spasing (L-L) curve of a coherently enhanced spaser with 3-level gain-medium chromophores. The utility of this solution stems from the fact that it enables optimization of the large parameter space associated with spaser designing, a functionality not offered by the methods currently available in the literature. This is vital for the advancement of spaser technology towards the level of device realization. Owing to the compact nature of the analytical expressions, our solution also facilitates the grouping and identification of key processes responsible for the spasing action, whilst providing significant physical insights. Furthermore, we show that our expression generates results within 0.1% error compared to numerically obtained results for pumping rates higher than the spasing threshold, thereby drastically reducing the computational cost associated with spaser designing.

An analysis of an optimal selection process for characteristics and technical performance of baseball pitchers.

PubMed

Lin, Wen-Bin; Tung, I-Wu; Chen, Mei-Jung; Chen, Mei-Yen

2011-08-01

Selection of a qualified pitcher has relied previously on qualitative indices; here, both quantitative and qualitative indices including pitching statistics, defense, mental skills, experience, and managers' recognition were collected, and an analytic hierarchy process was used to rank baseball pitchers. The participants were 8 experts who ranked characteristics and statistics of 15 baseball pitchers who comprised the first round of potential representatives for the Chinese Taipei National Baseball team. The results indicated a selection rate that was 91% consistent with the official national team roster, as 11 pitchers with the highest scores who were recommended as optimal choices to be official members of the Chinese Tai-pei National Baseball team actually participated in the 2009 Baseball World Cup. An analytic hierarchy can aid in selection of qualified pitchers, depending on situational and practical needs; the method could be extended to other sports and team-selection situations.

Analysis of polycyclic aromatic hydrocarbons in water and beverages using membrane-assisted solvent extraction in combination with large volume injection-gas chromatography-mass spectrometric detection.

PubMed

Rodil, Rosario; Schellin, Manuela; Popp, Peter

2007-09-07

Membrane-assisted solvent extraction (MASE) in combination with large volume injection-gas chromatography-mass spectrometry (LVI-GC-MS) was applied for the determination of 16 polycyclic aromatic hydrocarbons (PAHs) in aqueous samples. The MASE conditions were optimized for achieving high enrichment of the analytes from aqueous samples, in terms of extraction conditions (shaking speed, extraction temperature and time), extraction solvent and composition (ionic strength, sample pH and presence of organic solvent). Parameters like linearity and reproducibility of the procedure were determined. The extraction efficiency was above 65% for all the analytes and the relative standard deviation (RSD) for five consecutive extractions ranged from 6 to 18%. At optimized conditions detection limits at the ng/L level were achieved. The effectiveness of the method was tested by analyzing real samples, such as river water, apple juice, red wine and milk.

SP70-alpha-benzoin oxime chelating resin for preconcentration-separation of Pb(II), Cd(II), Co(II) and Cr(III) in environmental samples.

PubMed

Narin, Ibrahim; Surme, Yavuz; Bercin, Erdogan; Soylak, Mustafa

2007-06-25

In the presented work, alpha-benzoin oxime immobilized SP70 chelating resin was synthesized for separation and preconcentration of Pb(II), Cd(II), Co(II) and Cr(III). The optimization procedure for analytical parameters including pH, eluent type, flow rate, etc. was examined in order to gain quantitative recoveries of analyte ions. The effects of foreign ions on the recoveries of studied metal ions were also investigated. The detection limits (3sigma) were found to be 16.0, 4.2, 1.3, 2.4microgL(-1) for Pb, Cd, Co and Cr, respectively. The preconcentration factor was 75 for Pb, 100 for Cd, Co and Cr. The optimized method was validated with certified reference materials and successfully applied to the waters, crops and pharmaceutical samples with good results (recoveries greater than 95%, R.S.D. lower than 10%).

Cocaine profiling for strategic intelligence, a cross-border project between France and Switzerland: part II. Validation of the statistical methodology for the profiling of cocaine.

PubMed

Lociciro, S; Esseiva, P; Hayoz, P; Dujourdy, L; Besacier, F; Margot, P

2008-05-20

Harmonisation and optimization of analytical and statistical methodologies were carried out between two forensic laboratories (Lausanne, Switzerland and Lyon, France) in order to provide drug intelligence for cross-border cocaine seizures. Part I dealt with the optimization of the analytical method and its robustness. This second part investigates statistical methodologies that will provide reliable comparison of cocaine seizures analysed on two different gas chromatographs interfaced with a flame ionisation detectors (GC-FIDs) in two distinct laboratories. Sixty-six statistical combinations (ten data pre-treatments followed by six different distance measurements and correlation coefficients) were applied. One pre-treatment (N+S: area of each peak is divided by its standard deviation calculated from the whole data set) followed by the Cosine or Pearson correlation coefficients were found to be the best statistical compromise for optimal discrimination of linked and non-linked samples. The centralisation of the analyses in one single laboratory is not a required condition anymore to compare samples seized in different countries. This allows collaboration, but also, jurisdictional control over data.

Communication: Analytical optimal pulse shapes obtained with the aid of genetic algorithms: Controlling the photoisomerization yield of retinal

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

Guerrero, R. D., E-mail: rdguerrerom@unal.edu.co; Arango, C. A., E-mail: caarango@icesi.edu.co; Reyes, A., E-mail: areyesv@unal.edu.co

We recently proposed a Quantum Optimal Control (QOC) method constrained to build pulses from analytical pulse shapes [R. D. Guerrero et al., J. Chem. Phys. 143(12), 124108 (2015)]. This approach was applied to control the dissociation channel yields of the diatomic molecule KH, considering three potential energy curves and one degree of freedom. In this work, we utilized this methodology to study the strong field control of the cis-trans photoisomerization of 11-cis retinal. This more complex system was modeled with a Hamiltonian comprising two potential energy surfaces and two degrees of freedom. The resulting optimal pulse, made of 6 linearlymore » chirped pulses, was capable of controlling the population of the trans isomer on the ground electronic surface for nearly 200 fs. The simplicity of the pulse generated with our QOC approach offers two clear advantages: a direct analysis of the sequence of events occurring during the driven dynamics, and its reproducibility in the laboratory with current laser technologies.« less

Tactical Decision Making: A Proposed Evaluation Criteria Model for the Infantry Battalion’s Tactical Estimate during Offensive Operations

DTIC Science & Technology

1993-06-04

34 J In a paper entitled "Understanding and Developing Combat Power," by Colonel Huba Vass de Czege, a method identifying analytical techniques for...reiterates several important doctrinal and theoretical requirements for the de ’elopment of 9« an optimal «valuation criteria nodal. Although...Methode de Ralsonnenent Tactlque" (The Tactical Reasoning Method)’". Is a version of concurrent COA analysis under conditions at uncertainty. Figure

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

Ekmekcioglu, Mehmet, E-mail: meceng3584@yahoo.co; Kaya, Tolga; Kahraman, Cengiz

The use of fuzzy multiple criteria analysis (MCA) in solid waste management has the advantage of rendering subjective and implicit decision making more objective and analytical, with its ability to accommodate both quantitative and qualitative data. In this paper a modified fuzzy TOPSIS methodology is proposed for the selection of appropriate disposal method and site for municipal solid waste (MSW). Our method is superior to existing methods since it has capability of representing vague qualitative data and presenting all possible results with different degrees of membership. In the first stage of the proposed methodology, a set of criteria of cost,more » reliability, feasibility, pollution and emission levels, waste and energy recovery is optimized to determine the best MSW disposal method. Landfilling, composting, conventional incineration, and refuse-derived fuel (RDF) combustion are the alternatives considered. The weights of the selection criteria are determined by fuzzy pairwise comparison matrices of Analytic Hierarchy Process (AHP). It is found that RDF combustion is the best disposal method alternative for Istanbul. In the second stage, the same methodology is used to determine the optimum RDF combustion plant location using adjacent land use, climate, road access and cost as the criteria. The results of this study illustrate the importance of the weights on the various factors in deciding the optimized location, with the best site located in Catalca. A sensitivity analysis is also conducted to monitor how sensitive our model is to changes in the various criteria weights.« less

An analytic-numerical method for the construction of the reference law of operation for a class of mechanical controlled systems

NASA Astrophysics Data System (ADS)

Mizhidon, A. D.; Mizhidon, K. A.

2017-04-01

An analytic-numerical method for the construction of a reference law of operation for a class of dynamic systems describing vibrations in controlled mechanical systems is proposed. By the reference law of operation of a system, we mean a law of the system motion that satisfies all the requirements for the quality and design features of the system under permanent external disturbances. As disturbances, we consider polyharmonic functions with known amplitudes and frequencies of the harmonics but unknown initial phases. For constructing the reference law of motion, an auxiliary optimal control problem is solved in which the cost function depends on a weighting coefficient. The choice of the weighting coefficient ensures the design of the reference law. Theoretical foundations of the proposed method are given.

Analytical technologies for influenza virus-like particle candidate vaccines: challenges and emerging approaches

PubMed Central

2013-01-01

Influenza virus-like particle vaccines are one of the most promising ways to respond to the threat of future influenza pandemics. VLPs are composed of viral antigens but lack nucleic acids making them non-infectious which limit the risk of recombination with wild-type strains. By taking advantage of the advancements in cell culture technologies, the process from strain identification to manufacturing has the potential to be completed rapidly and easily at large scales. After closely reviewing the current research done on influenza VLPs, it is evident that the development of quantification methods has been consistently overlooked. VLP quantification at all stages of the production process has been left to rely on current influenza quantification methods (i.e. Hemagglutination assay (HA), Single Radial Immunodiffusion assay (SRID), NA enzymatic activity assays, Western blot, Electron Microscopy). These are analytical methods developed decades ago for influenza virions and final bulk influenza vaccines. Although these methods are time-consuming and cumbersome they have been sufficient for the characterization of final purified material. Nevertheless, these analytical methods are impractical for in-line process monitoring because VLP concentration in crude samples generally falls out of the range of detection for these methods. This consequently impedes the development of robust influenza-VLP production and purification processes. Thus, development of functional process analytical techniques, applicable at every stage during production, that are compatible with different production platforms is in great need to assess, optimize and exploit the full potential of novel manufacturing platforms. PMID:23642219

QbD-Based Development and Validation of a Stability-Indicating HPLC Method for Estimating Ketoprofen in Bulk Drug and Proniosomal Vesicular System.

PubMed

Yadav, Nand K; Raghuvanshi, Ashish; Sharma, Gajanand; Beg, Sarwar; Katare, Om P; Nanda, Sanju

2016-03-01

The current studies entail systematic quality by design (QbD)-based development of simple, precise, cost-effective and stability-indicating high-performance liquid chromatography method for estimation of ketoprofen. Analytical target profile was defined and critical analytical attributes (CAAs) were selected. Chromatographic separation was accomplished with an isocratic, reversed-phase chromatography using C-18 column, pH 6.8, phosphate buffer-methanol (50 : 50v/v) as a mobile phase at a flow rate of 1.0 mL/min and UV detection at 258 nm. Systematic optimization of chromatographic method was performed using central composite design by evaluating theoretical plates and peak tailing as the CAAs. The method was validated as per International Conference on Harmonization guidelines with parameters such as high sensitivity, specificity of the method with linearity ranging between 0.05 and 250 µg/mL, detection limit of 0.025 µg/mL and quantification limit of 0.05 µg/mL. Precision was demonstrated using relative standard deviation of 1.21%. Stress degradation studies performed using acid, base, peroxide, thermal and photolytic methods helped in identifying the degradation products in the proniosome delivery systems. The results successfully demonstrated the utility of QbD for optimizing the chromatographic conditions for developing highly sensitive liquid chromatographic method for ketoprofen. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Predictive Analytics for Coordinated Optimization in Distribution Systems

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

Yang, Rui

This talk will present NREL's work on developing predictive analytics that enables the optimal coordination of all the available resources in distribution systems to achieve the control objectives of system operators. Two projects will be presented. One focuses on developing short-term state forecasting-based optimal voltage regulation in distribution systems; and the other one focuses on actively engaging electricity consumers to benefit distribution system operations.

Modeling of dispersed-drug delivery from planar polymeric systems: optimizing analytical solutions.

PubMed

Helbling, Ignacio M; Ibarra, Juan C D; Luna, Julio A; Cabrera, María I; Grau, Ricardo J A

2010-11-15

Analytical solutions for the case of controlled dispersed-drug release from planar non-erodible polymeric matrices, based on Refined Integral Method, are presented. A new adjusting equation is used for the dissolved drug concentration profile in the depletion zone. The set of equations match the available exact solution. In order to illustrate the usefulness of this model, comparisons with experimental profiles reported in the literature are presented. The obtained results show that the model can be employed in a broad range of applicability. Copyright © 2010 Elsevier B.V. All rights reserved.

Qualitative evaluation of water displacement in simulated analytical breaststroke movements.

PubMed

Martens, Jonas; Daly, Daniel

2012-05-01

One purpose of evaluating a swimmer is to establish the individualized optimal technique. A swimmer's particular body structure and the resulting movement pattern will cause the surrounding water to react in differing ways. Consequently, an assessment method based on flow visualization was developed complimentary to movement analysis and body structure quantification. A fluorescent dye was used to make the water displaced by the body visible on video. To examine the hypothesis on the propulsive mechanisms applied in breaststroke swimming, we analyzed the movements of the surrounding water during 4 analytical breaststroke movements using the flow visualization technique.

Use of experimental design in the investigation of stir bar sorptive extraction followed by ultra-high-performance liquid chromatography-tandem mass spectrometry for the analysis of explosives in water samples.

PubMed

Schramm, Sébastien; Vailhen, Dominique; Bridoux, Maxime Cyril

2016-02-12

A method for the sensitive quantification of trace amounts of organic explosives in water samples was developed by using stir bar sorptive extraction (SBSE) followed by liquid desorption and ultra-high performance liquid chromatography-tandem mass spectrometry (UHPLC-MS/MS). The proposed method was developed and optimized using a statistical design of experiment approach. Use of experimental designs allowed a complete study of 10 factors and 8 analytes including nitro-aromatics, amino-nitro-aromatics and nitric esters. The liquid desorption study was performed using a full factorial experimental design followed by a kinetic study. Four different variables were tested here: the liquid desorption mode (stirring or sonication), the chemical nature of the stir bar (PDMS or PDMS-PEG), the composition of the liquid desorption phase and finally, the volume of solvent used for the liquid desorption. On the other hand, the SBSE extraction study was performed using a Doehlert design. SBSE extraction conditions such as extraction time profiles, sample volume, modifier addition, and acetic acid addition were examined. After optimization of the experimental parameters, sensitivity was improved by a factor 5-30, depending on the compound studied, due to the enrichment factors reached using the SBSE method. Limits of detection were in the ng/L level for all analytes studied. Reproducibility of the extraction with different stir bars was close to the reproducibility of the analytical method (RSD between 4 and 16%). Extractions in various water sample matrices (spring, mineral and underground water) have shown similar enrichment compared to ultrapure water, revealing very low matrix effects. Copyright © 2016 Elsevier B.V. All rights reserved.

Micro-focused ultrasonic solid-liquid extraction (muFUSLE) combined with HPLC and fluorescence detection for PAHs determination in sediments: optimization and linking with the analytical minimalism concept.

PubMed

Capelo, J L; Galesio, M M; Felisberto, G M; Vaz, C; Pessoa, J Costa

2005-06-15

Analytical minimalism is a concept that deals with the optimization of all stages of an analytical procedure so that it becomes less time, cost, sample, reagent and energy consuming. The guide-lines provided in the USEPA extraction method 3550B recommend the use of focused ultrasound (FU), i.e., probe sonication, for the solid-liquid extraction of Polycyclic Aromatic Hydrocarbons, PAHs, but ignore the principle of analytical minimalism. The problems related with the dead sonication zones, often present when high volumes are sonicated with probe, are also not addressed. In this work, we demonstrate that successful extraction and quantification of PAHs from sediments can be done with low sample mass (0.125g), low reagent volume (4ml), short sonication time (3min) and low sonication amplitude (40%). Two variables are here particularly taken into account for total extraction: (i) the design of the extraction vessel and (ii) the solvent used to carry out the extraction. Results showed PAHs recoveries (EPA priority list) ranged between 77 and 101%, accounting for more than 95% for most of the PAHs here studied, as compared with the values obtained after soxhlet extraction. Taking into account the results reported in this work we recommend a revision of the EPA guidelines for PAHs extraction from solid matrices with focused ultrasound, so that these match the analytical minimalism concept.

Quantitative Profiling of Endogenous Fat-Soluble Vitamins and Carotenoids in Human Plasma Using an Improved UHPSFC-ESI-MS Interface.

PubMed

Petruzziello, Filomena; Grand-Guillaume Perrenoud, Alexandre; Thorimbert, Anita; Fogwill, Michael; Rezzi, Serge

2017-07-18

Analytical solutions enabling the quantification of circulating levels of liposoluble micronutrients such as vitamins and carotenoids are currently limited to either single or a reduced panel of analytes. The requirement to use multiple approaches hampers the investigation of the biological variability on a large number of samples in a time and cost efficient manner. With the goal to develop high-throughput and robust quantitative methods for the profiling of micronutrients in human plasma, we introduce a novel, validated workflow for the determination of 14 fat-soluble vitamins and carotenoids in a single run. Automated supported liquid extraction was optimized and implemented to simultaneously parallelize 48 samples in 1 h, and the analytes were measured using ultrahigh-performance supercritical fluid chromatography coupled to tandem mass spectrometry in less than 8 min. An improved mass spectrometry interface hardware was built up to minimize the post-decompression volume and to allow better control of the chromatographic effluent density on its route toward and into the ion source. In addition, a specific make-up solvent condition was developed to ensure both analytes and matrix constituents solubility after mobile phase decompression. The optimized interface resulted in improved spray plume stability and conserved matrix compounds solubility leading to enhanced hyphenation robustness while ensuring both suitable analytical repeatability and improved the detection sensitivity. The overall developed methodology gives recoveries within 85-115%, as well as within and between-day coefficient of variation of 2 and 14%, respectively.

Analytical calculation of proton linear energy transfer in voxelized geometries including secondary protons

NASA Astrophysics Data System (ADS)

Sanchez-Parcerisa, D.; Cortés-Giraldo, M. A.; Dolney, D.; Kondrla, M.; Fager, M.; Carabe, A.

2016-02-01

In order to integrate radiobiological modelling with clinical treatment planning for proton radiotherapy, we extended our in-house treatment planning system FoCa with a 3D analytical algorithm to calculate linear energy transfer (LET) in voxelized patient geometries. Both active scanning and passive scattering delivery modalities are supported. The analytical calculation is much faster than the Monte-Carlo (MC) method and it can be implemented in the inverse treatment planning optimization suite, allowing us to create LET-based objectives in inverse planning. The LET was calculated by combining a 1D analytical approach including a novel correction for secondary protons with pencil-beam type LET-kernels. Then, these LET kernels were inserted into the proton-convolution-superposition algorithm in FoCa. The analytical LET distributions were benchmarked against MC simulations carried out in Geant4. A cohort of simple phantom and patient plans representing a wide variety of sites (prostate, lung, brain, head and neck) was selected. The calculation algorithm was able to reproduce the MC LET to within 6% (1 standard deviation) for low-LET areas (under 1.7 keV μm-1) and within 22% for the high-LET areas above that threshold. The dose and LET distributions can be further extended, using radiobiological models, to include radiobiological effectiveness (RBE) calculations in the treatment planning system. This implementation also allows for radiobiological optimization of treatments by including RBE-weighted dose constraints in the inverse treatment planning process.

Analytical calculation of proton linear energy transfer in voxelized geometries including secondary protons.

PubMed

Sanchez-Parcerisa, D; Cortés-Giraldo, M A; Dolney, D; Kondrla, M; Fager, M; Carabe, A

2016-02-21

In order to integrate radiobiological modelling with clinical treatment planning for proton radiotherapy, we extended our in-house treatment planning system FoCa with a 3D analytical algorithm to calculate linear energy transfer (LET) in voxelized patient geometries. Both active scanning and passive scattering delivery modalities are supported. The analytical calculation is much faster than the Monte-Carlo (MC) method and it can be implemented in the inverse treatment planning optimization suite, allowing us to create LET-based objectives in inverse planning. The LET was calculated by combining a 1D analytical approach including a novel correction for secondary protons with pencil-beam type LET-kernels. Then, these LET kernels were inserted into the proton-convolution-superposition algorithm in FoCa. The analytical LET distributions were benchmarked against MC simulations carried out in Geant4. A cohort of simple phantom and patient plans representing a wide variety of sites (prostate, lung, brain, head and neck) was selected. The calculation algorithm was able to reproduce the MC LET to within 6% (1 standard deviation) for low-LET areas (under 1.7 keV μm(-1)) and within 22% for the high-LET areas above that threshold. The dose and LET distributions can be further extended, using radiobiological models, to include radiobiological effectiveness (RBE) calculations in the treatment planning system. This implementation also allows for radiobiological optimization of treatments by including RBE-weighted dose constraints in the inverse treatment planning process.

Boom Minimization Framework for Supersonic Aircraft Using CFD Analysis

NASA Technical Reports Server (NTRS)

Ordaz, Irian; Rallabhandi, Sriram K.

2010-01-01

A new framework is presented for shape optimization using analytical shape functions and high-fidelity computational fluid dynamics (CFD) via Cart3D. The focus of the paper is the system-level integration of several key enabling analysis tools and automation methods to perform shape optimization and reduce sonic boom footprint. A boom mitigation case study subject to performance, stability and geometrical requirements is presented to demonstrate a subset of the capabilities of the framework. Lastly, a design space exploration is carried out to assess the key parameters and constraints driving the design.

Kinematic control of redundant robots and the motion optimizability measure.

PubMed

Li, L; Gruver, W A; Zhang, Q; Yang, Z

2001-01-01

This paper treats the kinematic control of manipulators with redundant degrees of freedom. We derive an analytical solution for the inverse kinematics that provides a means for accommodating joint velocity constraints in real time. We define the motion optimizability measure and use it to develop an efficient method for the optimization of joint trajectories subject to multiple criteria. An implementation of the method for a 7-dof experimental redundant robot is present.

A novel quality by design approach for developing an HPLC method to analyze herbal extracts: A case study of sugar content analysis.

PubMed

Shao, Jingyuan; Cao, Wen; Qu, Haibin; Pan, Jianyang; Gong, Xingchu

2018-01-01

The aim of this study was to present a novel analytical quality by design (AQbD) approach for developing an HPLC method to analyze herbal extracts. In this approach, critical method attributes (CMAs) and critical method parameters (CMPs) of the analytical method were determined using the same data collected from screening experiments. The HPLC-ELSD method for separation and quantification of sugars in Codonopsis Radix extract (CRE) samples and Astragali Radix extract (ARE) samples was developed as an example method with a novel AQbD approach. Potential CMAs and potential CMPs were found with Analytical Target Profile. After the screening experiments, the retention time of the D-glucose peak of CRE samples, the signal-to-noise ratio of the D-glucose peak of CRE samples, and retention time of the sucrose peak in ARE samples were considered CMAs. The initial and final composition of the mobile phase, flow rate, and column temperature were found to be CMPs using a standard partial regression coefficient method. The probability-based design space was calculated using a Monte-Carlo simulation method and verified by experiments. The optimized method was validated to be accurate and precise, and then it was applied in the analysis of CRE and ARE samples. The present AQbD approach is efficient and suitable for analysis objects with complex compositions.

Optimal Path Determination for Flying Vehicle to Search an Object

NASA Astrophysics Data System (ADS)

Heru Tjahjana, R.; Heri Soelistyo U, R.; Ratnasari, L.; Irawanto, B.

2018-01-01

In this paper, a method to determine optimal path for flying vehicle to search an object is proposed. Background of the paper is controlling air vehicle to search an object. Optimal path determination is one of the most popular problem in optimization. This paper describe model of control design for a flying vehicle to search an object, and focus on the optimal path that used to search an object. In this paper, optimal control model is used to control flying vehicle to make the vehicle move in optimal path. If the vehicle move in optimal path, then the path to reach the searched object also optimal. The cost Functional is one of the most important things in optimal control design, in this paper the cost functional make the air vehicle can move as soon as possible to reach the object. The axis reference of flying vehicle uses N-E-D (North-East-Down) coordinate system. The result of this paper are the theorems which say that the cost functional make the control optimal and make the vehicle move in optimal path are proved analytically. The other result of this paper also shows the cost functional which used is convex. The convexity of the cost functional is use for guarantee the existence of optimal control. This paper also expose some simulations to show an optimal path for flying vehicle to search an object. The optimization method which used to find the optimal control and optimal path vehicle in this paper is Pontryagin Minimum Principle.

Construction Method of Analytical Solutions to the Mathematical Physics Boundary Problems for Non-Canonical Domains

NASA Astrophysics Data System (ADS)

Mobarakeh, Pouyan Shakeri; Grinchenko, Victor T.

2015-06-01

The majority of practical cases of acoustics problems requires solving the boundary problems in non-canonical domains. Therefore construction of analytical solutions of mathematical physics boundary problems for non-canonical domains is both lucrative from the academic viewpoint, and very instrumental for elaboration of efficient algorithms of quantitative estimation of the field characteristics under study. One of the main solving ideologies for such problems is based on the superposition method that allows one to analyze a wide class of specific problems with domains which can be constructed as the union of canonically-shaped subdomains. It is also assumed that an analytical solution (or quasi-solution) can be constructed for each subdomain in one form or another. However, this case implies some difficulties in the construction of calculation algorithms, insofar as the boundary conditions are incompletely defined in the intervals, where the functions appearing in the general solution are orthogonal to each other. We discuss several typical examples of problems with such difficulties, we study their nature and identify the optimal methods to overcome them.

Validated LC-MS-MS Method for Multiresidual Analysis of 13 Illicit Phenethylamines in Amniotic Fluid.

PubMed

Burrai, Lucia; Nieddu, Maria; Carta, Antonio; Trignano, Claudia; Sanna, Raimonda; Boatto, Gianpiero

2016-04-01

A multi-residue analytical method was developed for the determination in amniotic fluid (AF) of 13 illicit phenethylamines, including 12 compounds never investigated in this matrix before. Samples were subject to solid-phase extraction using; hydrophilic-lipophilic balance cartridges which gave good recoveries and low matrix effects on analysis of the extracts. The quantification was performed by liquid chromatography electrospray tandem mass spectrometry. The water-acetonitrile mobile phase containing 0.1% formic acid, used with a C18 reversed phase column, provided adequate separation, resolution and signal-to-noise ratio for the analytes and the internal standard. The final optimized method was validated according to international guidelines. A monitoring campaign to assess fetal exposure to these 13 substances of abuse has been performed on AF test samples obtained from pregnant women. All mothers (n = 194) reported no use of drugs of abuse during pregnancy, and this was confirmed by the analytical data. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

A Study of Driver's Route Choice Behavior Based on Evolutionary Game Theory

PubMed Central

Jiang, Xiaowei; Ji, Yanjie; Deng, Wei

2014-01-01

This paper proposes a route choice analytic method that embeds cumulative prospect theory in evolutionary game theory to analyze how the drivers adjust their route choice behaviors under the influence of the traffic information. A simulated network with two alternative routes and one variable message sign is built to illustrate the analytic method. We assume that the drivers in the transportation system are bounded rational, and the traffic information they receive is incomplete. An evolutionary game model is constructed to describe the evolutionary process of the drivers' route choice decision-making behaviors. Here we conclude that the traffic information plays an important role in the route choice behavior. The driver's route decision-making process develops towards different evolutionary stable states in accordance with different transportation situations. The analysis results also demonstrate that employing cumulative prospect theory and evolutionary game theory to study the driver's route choice behavior is effective. This analytic method provides an academic support and suggestion for the traffic guidance system, and may optimize the travel efficiency to a certain extent. PMID:25610455

Speciation of butyltin compounds in marine sediments with headspace solid phase microextraction and gas chromatography mass spectrometry.

PubMed

Cardellicchio, N; Giandomenico, S; Decataldo, A; Di Leo, A

2001-03-01

A method for the determination of organotin compounds (monobutyl = MBT, dibutyl = DBT, and tributyltin = TBT) in marine sediments by headspace Solid Phase Microextraction (SPME) has been developed. The analytical procedure involved 1) extraction of TBT, DBT and MBT from sediments with HCl and methanol mixture, 2) in situ derivatization with sodium tetraethylborate and 3) headspace SPME extraction using a fiber coated with poly(dimethylsiloxane). The derivatized organotin compounds were desorbed into the splitless injector and simultaneously analyzed by gas chromatography - mass spectrometry. The analytical method was optimized with respect to derivatization reaction and extraction conditions. The detection limits obtained for MBT, DBT and TBT ranged from 730 to 969 pg/g as Sn dry weight. Linear calibration curves were obtained for all analytes in the range of 30-1000 ng/L as Sn. Analysis of a standard reference sediment (CRM 462) demonstrates the suitability of this method for the determination of butyltin compounds in marine sediments. The application to the determination of TBT, DBT and MBT in a coastal marine sediment is shown.

A study of driver's route choice behavior based on evolutionary game theory.

PubMed

Jiang, Xiaowei; Ji, Yanjie; Du, Muqing; Deng, Wei

2014-01-01

This paper proposes a route choice analytic method that embeds cumulative prospect theory in evolutionary game theory to analyze how the drivers adjust their route choice behaviors under the influence of the traffic information. A simulated network with two alternative routes and one variable message sign is built to illustrate the analytic method. We assume that the drivers in the transportation system are bounded rational, and the traffic information they receive is incomplete. An evolutionary game model is constructed to describe the evolutionary process of the drivers' route choice decision-making behaviors. Here we conclude that the traffic information plays an important role in the route choice behavior. The driver's route decision-making process develops towards different evolutionary stable states in accordance with different transportation situations. The analysis results also demonstrate that employing cumulative prospect theory and evolutionary game theory to study the driver's route choice behavior is effective. This analytic method provides an academic support and suggestion for the traffic guidance system, and may optimize the travel efficiency to a certain extent.

Simultaneous determination of fluoride, chloride, sulfate, phosphate, monofluorophosphate, glycerophosphate, sorbate, and saccharin in gargles by ion chromatography*

PubMed Central

Zhang, Yan-zhen; Zhou, Yan-chun; Liu, Li; Zhu, Yan

2007-01-01

Simple, reliable and sensitive analytical methods to determine anticariogenic agents, preservatives, and artificial sweeteners contained in commercial gargles are necessary for evaluating their effectiveness, safety, and quality. An ion chromatography (IC) method has been described to analyze simultaneously eight anions including fluoride, chloride, sulfate, phosphate, monofluorophosphate, glycerophosphate (anticariogenic agents), sorbate (a preservative), and saccharin (an artificial sweetener) in gargles. In this IC system, we applied a mobile phased gradient elution with KOH, separation by IonPac AS18 columns, and suppressed conductivity detection. Optimized analytical conditions were further evaluated for accuracy. The relative standard deviations (RSDs) of the inter-day’s retention time and peak area of all species were less than 0.938% and 8.731%, respectively, while RSDs of 5-day retention time and peak area were less than 1.265% and 8.934%, respectively. The correlation coefficients for targeted analytes ranged from 0.999 7 to 1.000 0. The spiked recoveries for the anions were 90%~102.5%. We concluded that the method can be applied for comprehensive evaluation of commercial gargles. PMID:17610331

Simultaneous determination of fluoride, chloride, sulfate, phosphate, monofluorophosphate, glycerophosphate, sorbate, and saccharin in gargles by ion chromatography.

PubMed

Zhang, Yan-zhen; Zhou, Yan-chun; Liu, Li; Zhu, Yan

2007-07-01

Simple, reliable and sensitive analytical methods to determine anticariogenic agents, preservatives, and artificial sweeteners contained in commercial gargles are necessary for evaluating their effectiveness, safety, and quality. An ion chromatography (IC) method has been described to analyze simultaneously eight anions including fluoride, chloride, sulfate, phosphate, monofluorophosphate, glycerophosphate (anticariogenic agents), sorbate (a preservative), and saccharin (an artificial sweetener) in gargles. In this IC system, we applied a mobile phased gradient elution with KOH, separation by IonPac AS18 columns, and suppressed conductivity detection. Optimized analytical conditions were further evaluated for accuracy. The relative standard deviations (RSDs) of the inter-day's retention time and peak area of all species were less than 0.938% and 8.731%, respectively, while RSDs of 5-day retention time and peak area were less than 1.265% and 8.934%, respectively. The correlation coefficients for targeted analytes ranged from 0.999 7 to 1.000 0. The spiked recoveries for the anions were 90% approximately 102.5%. We concluded that the method can be applied for comprehensive evaluation of commercial gargles.

Optimization of end-pumped, actively Q-switched quasi-III-level lasers.

PubMed

Jabczynski, Jan K; Gorajek, Lukasz; Kwiatkowski, Jacek; Kaskow, Mateusz; Zendzian, Waldemar

2011-08-15

The new model of end-pumped quasi-III-level laser considering transient pumping processes, ground-state-depletion and up-conversion effects was developed. The model consists of two parts: pumping stage and Q-switched part, which can be separated in a case of active Q-switching regime. For pumping stage the semi-analytical model was developed, enabling the calculations for final occupation of upper laser level for given pump power and duration, spatial profile of pump beam, length and dopant level of gain medium. For quasi-stationary inversion, the optimization procedure of Q-switching regime based on Lagrange multiplier technique was developed. The new approach for optimization of CW regime of quasi-three-level lasers was developed to optimize the Q-switched lasers operating with high repetition rates. Both methods of optimizations enable calculation of optimal absorbance of gain medium and output losses for given pump rate. © 2011 Optical Society of America

Capillary electrophoresis with indirect UV detection for the determination of stabilizers and citrates present in human albumin solutions.

PubMed

Jaworska, Małgorzata; Cygan, Paulina; Wilk, Małgorzata; Anuszewska, Elzbieta

2009-08-15

Sodium caprylate and N-acetyltryptophan are the most frequently used stabilizers that protect the albumin from aggregation or heat induced denaturation. In turn citrates - excipients remaining after fractionation process - can be treated as by-product favoring leaching aluminum out of glass containers whilst albumin solution is stored. With ionic nature these substances have all the markings of a subject for capillary electrophoresis analysis. Thus CE methods were proposed as new approach for quality control of human albumin solution in terms of determination of stabilizers and citrates residue. Human albumin solutions both 5% and 20% from various manufacturers were tested. Indirect detection mode was set to provide sufficient detectability of analytes lacking of chromophores. As being anions analytes were separated with reversed electroosmotic flow. As a result of method optimization two background electrolytes based on p-hydroxybenzoic acid and 2,6-pyridinedicarboxylic acid were selected for stabilizers and citrates separation, respectively. The optimized methods were successfully validated. For citrates that require quantification below 100microM the method demonstrated the precision less than 4% and the limit of detection at 4microM. In order to check the new methods accuracy and applicability the samples were additionally tested with selected reference methods. The proposed methods allow reliable quantification of stabilizers and citrates in human albumin solution that was confirmed by method validation as well as result comparison with reference methods. The CE methods are considered to be suitable for quality control yet simplifying and reducing cost of analysis.

Targeted methods for quantitative analysis of protein glycosylation

PubMed Central

Goldman, Radoslav; Sanda, Miloslav

2018-01-01

Quantification of proteins by LC-MS/MS-MRM has become a standard method with broad projected clinical applicability. MRM quantification of protein modifications is, however, far less utilized, especially in the case of glycoproteins. This review summarizes current methods for quantitative analysis of protein glycosylation with a focus on MRM methods. We describe advantages of this quantitative approach, analytical parameters that need to be optimized to achieve reliable measurements, and point out the limitations. Differences between major classes of N- and O-glycopeptides are described and class-specific glycopeptide assays are demonstrated. PMID:25522218

Perspectives on optimization of vaccination and immunization of Ethiopian children/women: what should and can we further do? Why and how?

PubMed

Gebremariam, Mulugeta Betre

2012-04-01

Vaccination and immunization of children and child-bearing women, in particular, is uniquely important public health intervention Ethiopia inclusive. In spite of the promising progresses, much is desired toward the ultimate optimization, effectiveness and protection. This analytical discourse-recourse piece of work aimed at flagging the optimization perspectives on the basis of readily available information. CONTEXT, MATERIALS AND METHODS: The study emerged consequent to the review and capacity enhancement workshop of experts on Reaching Every District (RED) strategy of the Eastern and Southern African countries which was hosted by the WHO Afro Country Support Team for Eastern and Southern Africa in Harare, Zimbabwe, 28 February, - 03, March 2012. The study, essentially, is a qualitative analytical review of the pertinent literature with a particular focus on Ethiopia. Both peer reviewed and published and gray (unpublished) pertinent literature were solicited and reviewed systematically. The analytical discourse focused on performance progresses, achievements, opportunities, gaps/shortcomings, challenges and threats and perspectives. Vaccination-immunization performance evidences which were consolidated by the WHO Afro Country Support Team served the starting point to the central analytical discussion. KEY FINDINGS AND REFLECTIONS: Without underestimating the progresses and successes registered thus far, however, there indeed are quite many areas that warrant further discourse and/or recourse in Ethiopia in particular. Compared with other member countries, the size of the unimmunized, reporting quality, fragileness of systems, weak capacity, resource limitation, and others in particular respect to Ethiopia deserve further concerted attention. Districts with under 80% DPT3 coverage were still too many for Ethiopia by 2010/11. Whilst the challenges appeared prevalent, but more so effective and maximal use of the readily available opportunities appeared even more crucial. Further and dynamic optimization is desired more than ever before. Presumably promising and realistic enough recommendation perspectives are duly highlighted.

Method optimization for non-equilibrium solid phase microextraction sampling of HAPs for GC/MS analysis

NASA Astrophysics Data System (ADS)

Zawadowicz, M. A.; Del Negro, L. A.

2010-12-01

Hazardous air pollutants (HAPs) are usually present in the atmosphere at pptv-level, requiring measurements with high sensitivity and minimal contamination. Commonly used evacuated canister methods require an overhead in space, money and time that often is prohibitive to primarily-undergraduate institutions. This study optimized an analytical method based on solid-phase microextraction (SPME) of ambient gaseous matrix, which is a cost-effective technique of selective VOC extraction, accessible to an unskilled undergraduate. Several approaches to SPME extraction and sample analysis were characterized and several extraction parameters optimized. Extraction time, temperature and laminar air flow velocity around the fiber were optimized to give highest signal and efficiency. Direct, dynamic extraction of benzene from a moving air stream produced better precision (±10%) than sampling of stagnant air collected in a polymeric bag (±24%). Using a low-polarity chromatographic column in place of a standard (5%-Phenyl)-methylpolysiloxane phase decreased the benzene detection limit from 2 ppbv to 100 pptv. The developed method is simple and fast, requiring 15-20 minutes per extraction and analysis. It will be field-validated and used as a field laboratory component of various undergraduate Chemistry and Environmental Studies courses.

Configuration optimization of laser guide stars and wavefront correctors for multi-conjugation adaptive optics

NASA Astrophysics Data System (ADS)

Xuan, Li; He, Bin; Hu, Li-Fa; Li, Da-Yu; Xu, Huan-Yu; Zhang, Xing-Yun; Wang, Shao-Xin; Wang, Yu-Kun; Yang, Cheng-Liang; Cao, Zhao-Liang; Mu, Quan-Quan; Lu, Xing-Hai

2016-09-01

Multi-conjugation adaptive optics (MCAOs) have been investigated and used in the large aperture optical telescopes for high-resolution imaging with large field of view (FOV). The atmospheric tomographic phase reconstruction and projection of three-dimensional turbulence volume onto wavefront correctors, such as deformable mirrors (DMs) or liquid crystal wavefront correctors (LCWCs), is a very important step in the data processing of an MCAO’s controller. In this paper, a method according to the wavefront reconstruction performance of MCAO is presented to evaluate the optimized configuration of multi laser guide stars (LGSs) and the reasonable conjugation heights of LCWCs. Analytical formulations are derived for the different configurations and are used to generate optimized parameters for MCAO. Several examples are given to demonstrate our LGSs configuration optimization method. Compared with traditional methods, our method has minimum wavefront tomographic error, which will be helpful to get higher imaging resolution at large FOV in MCAO. Project supported by the National Natural Science Foundation of China (Grant Nos. 11174274, 11174279, 61205021, 11204299, 61475152, and 61405194) and the State Key Laboratory of Applied Optics, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences.

A novel method for energy harvesting simulation based on scenario generation

NASA Astrophysics Data System (ADS)

Wang, Zhe; Li, Taoshen; Xiao, Nan; Ye, Jin; Wu, Min

2018-06-01

Energy harvesting network (EHN) is a new form of computer networks. It converts ambient energy into usable electric energy and supply the electrical energy as a primary or secondary power source to the communication devices. However, most of the EHN uses the analytical probability distribution function to describe the energy harvesting process, which cannot accurately identify the actual situation for the lack of authenticity. We propose an EHN simulation method based on scenario generation in this paper. Firstly, instead of setting a probability distribution in advance, it uses optimal scenario reduction technology to generate representative scenarios in single period based on the historical data of the harvested energy. Secondly, it uses homogeneous simulated annealing algorithm to generate optimal daily energy harvesting scenario sequences to get a more accurate simulation of the random characteristics of the energy harvesting network. Then taking the actual wind power data as an example, the accuracy and stability of the method are verified by comparing with the real data. Finally, we cite an instance to optimize the network throughput, which indicate the feasibility and effectiveness of the method we proposed from the optimal solution and data analysis in energy harvesting simulation.

Assessment of Orbital-Optimized Third-Order Møller-Plesset Perturbation Theory and Its Spin-Component and Spin-Opposite Scaled Variants for Thermochemistry and Kinetics.

PubMed

Soydaş, Emine; Bozkaya, Uğur

2013-03-12

An assessment of the OMP3 method and its spin-component and spin-scaled variants for thermochemistry and kinetics is presented. For reaction energies of closed-shell systems, the CCSD, SCS-MP3, and SCS-OMP3 methods show better performances than other considered methods, and no significant improvement is observed due to orbital optimization. For barrier heights, OMP3 and SCS-OMP3 provide the lowest mean absolute deviations. The MP3 method yields considerably higher errors, and the spin scaling approaches do not help to improve upon MP3, but worsen it. For radical stabilization energies, the CCSD, OMP3, and SCS-OMP3 methods exhibit noticeably better performances than MP3 and its variants. Our results demonstrate that if the reference wave function suffers from a spin-contamination, then the MP3 methods dramatically fail. On the other hand, the OMP3 method and its variants can tolerate the spin-contamination in the reference wave function. For overall evaluation, we conclude that OMP3 is quite helpful, especially in electronically challenged systems, such as free radicals or transition states where spin contamination dramatically deteriorates the quality of the canonical MP3 and SCS-MP3 methods. Both OMP3 and CCSD methods scale as n(6), where n is the number of basis functions. However, the OMP3 method generally converges in much fewer iterations than CCSD. In practice, OMP3 is several times faster than CCSD in energy computations. Further, the stationary properties of OMP3 make it much more favorable than CCSD in the evaluation of analytic derivatives. For OMP3, the analytic gradient computations are much less expensive than CCSD. For the frequency computation, both methods require the evaluation of the perturbed amplitudes and orbitals. However, in the OMP3 case there is still a significant computational time savings due to simplifications in the analytic Hessian expression owing to the stationary property of OMP3. Hence, the OMP3 method emerges as a very useful tool for computational quantum chemistry.

Semi-Supervised Marginal Fisher Analysis for Hyperspectral Image Classification

NASA Astrophysics Data System (ADS)

Huang, H.; Liu, J.; Pan, Y.

2012-07-01

The problem of learning with both labeled and unlabeled examples arises frequently in Hyperspectral image (HSI) classification. While marginal Fisher analysis is a supervised method, which cannot be directly applied for Semi-supervised classification. In this paper, we proposed a novel method, called semi-supervised marginal Fisher analysis (SSMFA), to process HSI of natural scenes, which uses a combination of semi-supervised learning and manifold learning. In SSMFA, a new difference-based optimization objective function with unlabeled samples has been designed. SSMFA preserves the manifold structure of labeled and unlabeled samples in addition to separating labeled samples in different classes from each other. The semi-supervised method has an analytic form of the globally optimal solution, and it can be computed based on eigen decomposition. Classification experiments with a challenging HSI task demonstrate that this method outperforms current state-of-the-art HSI-classification methods.

Enantioselective CE method for pharmacokinetic studies on ibuprofen and its chiral metabolites with reference to genetic polymorphism.

PubMed

Główka, Franciszek; Karaźniewicz, Marta

2007-08-01

A stereospecific CE method was elaborated for the quantification of ibuprofen enantiomers and their major phase I metabolites: 2'-hydroxy-ibuprofen and 2'-carboxy-ibuprofen in plasma and urine. Optimal temperature and pH of BGE were established to obtain complete separation of eight ibuprofen chiral compounds and (+)-S indobufen, applied as an internal standard, during one analytical run. After isolation from biological matrices using SPE on an octadecyl stationary phase, the analytes were separated and resolved up to 10 min in a silica capillary filled with BGE, consisting of heptakis 2,3,6-tri-O-methyl-beta-CD in triethanolamine-phosphate buffer, pH 5.0. Complete enantioseparation of the all analytes confirmed specificity of the method. The calibration curves were linear in the range of 0.1-25.0 mg/L for IBP enantiomers and their chiral metabolites in 0.5 mL of plasma and 1.0-200.0 mg/L in 0.05 mL of urine. Following SPE procedure, recovery of the chiral analytes from the two media was in the ranges of 82-87%, 90-95% and 70-76% for ibuprofen, 2'-hydroxy-ibuprofen and 2'-carboxy-ibuprofen enantiomers, respectively. The validated method was successfully applied in pharmacokinetic investigations of IBP enantiomers as well as free chiral metabolites in reference to the genetic polymorphism of CYP450 2C isoenzymes.

Green approach using monolithic column for simultaneous determination of coformulated drugs.

PubMed

Yehia, Ali M; Mohamed, Heba M

2016-06-01

Green chemistry and sustainability is now entirely encompassed across the majority of pharmaceutical companies and research labs. Researchers' attention is careworn toward implementing the green analytical chemistry principles for more eco-friendly analytical methodologies. Solvents play a dominant role in determining the greenness of the analytical procedure. Using safer solvents, the greenness profile of the methodology could be increased remarkably. In this context, a green chromatographic method has been developed and validated for the simultaneous determination of phenylephrine, paracetamol, and guaifenesin in their ternary pharmaceutical mixture. The chromatographic separation was carried out using monolithic column and green solvents as mobile phase. The use of monolithic column allows efficient separation protocols at higher flow rates, which results in short time of analysis. Two-factor three-level experimental design was used to optimize the chromatographic conditions. The greenness profile of the proposed methodology was assessed using eco-scale as a green metrics and was found to be an excellent green method with regard to the usage and production of hazardous chemicals and solvents, energy consumption, and amount of produced waste. The proposed method improved the environmental impact without compromising the analytical performance criteria and could be used as a safer alternate for the routine analysis of the studied drugs. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Analytical method for measuring cosmogenic 35S in natural waters

DOE PAGES

Uriostegui, Stephanie H.; Bibby, Richard K.; Esser, Bradley K.; ...

2015-05-18

Here, cosmogenic sulfur-35 in water as dissolved sulfate ( 35SO 4) has successfully been used as an intrinsic hydrologic tracer in low-SO 4, high-elevation basins. Its application in environmental waters containing high SO 4 concentrations has been limited because only small amounts of SO 4 can be analyzed using current liquid scintillation counting (LSC) techniques. We present a new analytical method for analyzing large amounts of BaSO 4 for 35S. We quantify efficiency gains when suspending BaSO 4 precipitate in Inta-Gel Plus cocktail, purify BaSO 4 precipitate to remove dissolved organic matter, mitigate interference of radium-226 and its daughter productsmore » by selection of high purity barium chloride, and optimize LSC counting parameters for 35S determination in larger masses of BaSO 4. Using this improved procedure, we achieved counting efficiencies that are comparable to published LSC techniques despite a 10-fold increase in the SO 4 sample load. 35SO 4 was successfully measured in high SO 4 surface waters and groundwaters containing low ratios of 35S activity to SO 4 mass demonstrating that this new analytical method expands the analytical range of 35SO 4 and broadens the utility of 35SO 4 as an intrinsic tracer in hydrologic settings.« less

Determination of residual cell culture media components by MEKC.

PubMed

Zhang, Junge; Chakraborty, Utpal; Foley, Joe P

2009-11-01

Folic acid, hypoxanthine, mycophenolic acid, nicotinic acid, riboflavin, and xanthine are widely used as cell culture media components in monoclonal antibody manufacturing. These components are subsequently removed during the downstream purification processes. This article describes a single MEKC method that can simultaneously determine all the listed compounds with acceptable LOD and LOQ. All the analytes were successfully separated by MEKC using running buffer containing 40 mM SDS, 20 mM sodium phosphate, and 20 mM sodium borate at pH 9.0. The MEKC method was compared to the corresponding CZE method using the same running buffer containing no SDS. The effect of SDS concentration on separation, the pH of the running buffer, and the detection wavelength were studied and optimal MEKC conditions were established. Good linearity was obtained with correlation coefficients of more than 0.99 for all analytes. Specificity, accuracy, and precision were also evaluated. The recovery was in the range of 89-112%. The precision results were in the range of 1.7-4.8%. The experimentally determined data demonstrated that the MEKC method is applicable to the determination of the six analytes in in-process samples from monoclonal antibody manufacturing processes.

Development of a temperature gradient focusing method for in situ extraterrestrial biomarker analysis.

PubMed

Danger, Grégoire; Ross, David

2008-08-01

Scanning temperature gradient focusing (TGF) is a recently described technique for the simultaneous concentration and separation of charged analytes. It allows for high analyte peak capacities and low LODs in microcolumn electrophoretic separations. In this paper, we present the application of scanning TGF for chiral separations of amino acids. Using a mixture of seven carboxyfluorescein succinimidyl ester-labeled amino acids (including five chiral amino acids) which constitute the Mars7 standard, we show that scanning TGF is a very simple and efficient method for chiral separations. The modulation of TGF separation parameters (temperature window, pressure scan rate, temperature range, and chiral selector concentration) allows optimization of peak efficiencies and analyte resolutions. The use of hydroxypropyl-beta-CD at low concentration (1-5 mmol/L) as a chiral selector, with an appropriate pressure scan rate ( -0.25 Pa/s) and with a low temperature range (3-25 degrees C over 1 cm) provided high resolution between enantiomers (Rs >1.5 for each pair of enantiomers) using a short, 4 cm long capillary. With these new results, the scanning TGF method appears to be a viable method for in situ trace biomarker analysis for future missions to Mars or other solar system bodies.

Optimal design of piezoelectric transformers: a rational approach based on an analytical model and a deterministic global optimization.

PubMed

Pigache, Francois; Messine, Frédéric; Nogarede, Bertrand

2007-07-01

This paper deals with a deterministic and rational way to design piezoelectric transformers in radial mode. The proposed approach is based on the study of the inverse problem of design and on its reformulation as a mixed constrained global optimization problem. The methodology relies on the association of the analytical models for describing the corresponding optimization problem and on an exact global optimization software, named IBBA and developed by the second author to solve it. Numerical experiments are presented and compared in order to validate the proposed approach.

A Technical Survey on Optimization of Processing Geo Distributed Data

NASA Astrophysics Data System (ADS)

Naga Malleswari, T. Y. J.; Ushasukhanya, S.; Nithyakalyani, A.; Girija, S.

2018-04-01

With growing cloud services and technology, there is growth in some geographically distributed data centers to store large amounts of data. Analysis of geo-distributed data is required in various services for data processing, storage of essential information, etc., processing this geo-distributed data and performing analytics on this data is a challenging task. The distributed data processing is accompanied by issues in storage, computation and communication. The key issues to be dealt with are time efficiency, cost minimization, utility maximization. This paper describes various optimization methods like end-to-end multiphase, G-MR, etc., using the techniques like Map-Reduce, CDS (Community Detection based Scheduling), ROUT, Workload-Aware Scheduling, SAGE, AMP (Ant Colony Optimization) to handle these issues. In this paper various optimization methods and techniques used are analyzed. It has been observed that end-to end multiphase achieves time efficiency; Cost minimization concentrates to achieve Quality of Service, Computation and reduction of Communication cost. SAGE achieves performance improvisation in processing geo-distributed data sets.

Optimized theory for simple and molecular fluids.

PubMed

Marucho, M; Montgomery Pettitt, B

2007-03-28

An optimized closure approximation for both simple and molecular fluids is presented. A smooth interpolation between Perkus-Yevick and hypernetted chain closures is optimized by minimizing the free energy self-consistently with respect to the interpolation parameter(s). The molecular version is derived from a refinement of the method for simple fluids. In doing so, a method is proposed which appropriately couples an optimized closure with the variant of the diagrammatically proper integral equation recently introduced by this laboratory [K. M. Dyer et al., J. Chem. Phys. 123, 204512 (2005)]. The simplicity of the expressions involved in this proposed theory has allowed the authors to obtain an analytic expression for the approximate excess chemical potential. This is shown to be an efficient tool to estimate, from first principles, the numerical value of the interpolation parameters defining the aforementioned closure. As a preliminary test, representative models for simple fluids and homonuclear diatomic Lennard-Jones fluids were analyzed, obtaining site-site correlation functions in excellent agreement with simulation data.

Optimal cooperative time-fixed impulsive rendezvous

NASA Technical Reports Server (NTRS)

Mirfakhraie, Koorosh; Conway, Bruce A.; Prussing, John E.

1988-01-01

A method has been developed for determining optimal, i.e., minimum fuel, trajectories for the fixed-time cooperative rendezvous of two spacecraft. The method presently assumes that the vehicles perform a total of three impulsive maneuvers with each vehicle being active, that is, making at least one maneuver. The cost of a feasible 'reference' trajectory is improved by an optimizer which uses an analytical gradient developed using primer vector theory and a new solution for the optimal terminal (rendezvous) maneuver. Results are presented for a large number of cases in which the initial orbits of both vehicles are circular but in which the initial positions of the vehicles and the allotted time for rendezvous are varied. In general, the cost of the cooperative rendezvous is less than that of rendezvous with one vehicle passive. Further improvement in cost may be obtained in the future when additional, i.e., midcourse, impulses are allowed and inserted as indicated for some cases by the primer vector histories which are generated by the program.

Determination of iodinated X-ray contrast media in sewage by solid-phase extraction and liquid chromatography tandem mass spectrometry.

PubMed

Echeverría, S; Borrull, F; Fontanals, N; Pocurull, E

2013-11-15

A method for the quantitative determination of five iodinated X-ray contrast media (ICMs) in sewage was developed by solid-phase extraction and high-performance liquid chromatography-tandem mass spectrometry. A fused-core analytical column was successfully applied for the first time for the separation of ICMs. Oasis HLB was selected from the sorbents tested because of its higher recoveries. The optimized method allowed the determination of the ICMs at low ng/L levels in both influent and effluent sewage, with detection limits of 40 ng/L and 10 ng/L for most compounds in influent and effluent sewage, respectively. The five ICMs studied were determined in all samples analysed, with iopromide being the analyte found at the highest concentration (8.9 µg/L), while iopamidol was the analyte found at lowest concentration (1.3 µg/L) in influent sewage. Effluent sewage did not show a significant decrease in ICM concentrations. © 2013 Elsevier B.V. All rights reserved.

Environmental monitoring of phenolic pollutants in water by cloud point extraction prior to micellar electrokinetic chromatography.

PubMed

Stege, Patricia W; Sombra, Lorena L; Messina, Germán A; Martinez, Luis D; Silva, María F

2009-05-01

Many aromatic compounds can be found in the environment as a result of anthropogenic activities and some of them are highly toxic. The need to determine low concentrations of pollutants requires analytical methods with high sensitivity, selectivity, and resolution for application to soil, sediment, water, and other environmental samples. Complex sample preparation involving analyte isolation and enrichment is generally necessary before the final analysis. The present paper outlines a novel, simple, low-cost, and environmentally friendly method for the simultaneous determination of p-nitrophenol (PNP), p-aminophenol (PAP), and hydroquinone (HQ) by micellar electrokinetic capillary chromatography after preconcentration by cloud point extraction. Enrichment factors of 180 to 200 were achieved. The limits of detection of the analytes for the preconcentration of 50-ml sample volume were 0.10 microg L(-1) for PNP, 0.20 microg L(-1) for PAP, and 0.16 microg L(-1) for HQ. The optimized procedure was applied to the determination of phenolic pollutants in natural waters from San Luis, Argentina.

Microchip electrophoresis with electrochemical detection for the determination of analytes in the dopamine metabolic pathway

PubMed Central

Saylor, Rachel A.; Reid, Erin A.; Lunte, Susan M.

2016-01-01

A method for the separation and detection of analytes in the dopamine metabolic pathway was developed using microchip electrophoresis with electrochemical detection. The microchip consisted of a 5 cm PDMS separation channel in a simple-t configuration. Analytes in the dopamine metabolic pathway were separated using a background electrolyte composed of 15 mM phosphate at pH 7.4, 15 mM SDS, and 2.5 mM boric acid. Two different microchip substrates using different electrode materials were compared for the analysis: a PDMS/PDMS device with a carbon fiber electrode and a PDMS/glass hybrid device with a pyrolyzed photoresist film carbon electrode. While the PDMS/PDMS device generated high separation efficiencies and good resolution, more reproducible migration times were obtained with the PDMS/glass hybrid device, making it a better choice for biological applications. Lastly, the optimized method was used to monitor L-DOPA metabolism in a rat brain slice. PMID:25958983

A Comprehensive Optimization Strategy for Real-time Spatial Feature Sharing and Visual Analytics in Cyberinfrastructure

NASA Astrophysics Data System (ADS)

Li, W.; Shao, H.

2017-12-01

For geospatial cyberinfrastructure enabled web services, the ability of rapidly transmitting and sharing spatial data over the Internet plays a critical role to meet the demands of real-time change detection, response and decision-making. Especially for the vector datasets which serve as irreplaceable and concrete material in data-driven geospatial applications, their rich geometry and property information facilitates the development of interactive, efficient and intelligent data analysis and visualization applications. However, the big-data issues of vector datasets have hindered their wide adoption in web services. In this research, we propose a comprehensive optimization strategy to enhance the performance of vector data transmitting and processing. This strategy combines: 1) pre- and on-the-fly generalization, which automatically determines proper simplification level through the introduction of appropriate distance tolerance (ADT) to meet various visualization requirements, and at the same time speed up simplification efficiency; 2) a progressive attribute transmission method to reduce data size and therefore the service response time; 3) compressed data transmission and dynamic adoption of a compression method to maximize the service efficiency under different computing and network environments. A cyberinfrastructure web portal was developed for implementing the proposed technologies. After applying our optimization strategies, substantial performance enhancement is achieved. We expect this work to widen the use of web service providing vector data to support real-time spatial feature sharing, visual analytics and decision-making.

Multiple control strategies for prevention of avian influenza pandemic.

PubMed

Ullah, Roman; Zaman, Gul; Islam, Saeed

2014-01-01

We present the prevention of avian influenza pandemic by adjusting multiple control functions in the human-to-human transmittable avian influenza model. First we show the existence of the optimal control problem; then by using both analytical and numerical techniques, we investigate the cost-effective control effects for the prevention of transmission of disease. To do this, we use three control functions, the effort to reduce the number of contacts with human infected with mutant avian influenza, the antiviral treatment of infected individuals, and the effort to reduce the number of infected birds. We completely characterized the optimal control and compute numerical solution of the optimality system by using an iterative method.

Optimizing microwave photodetection: input-output theory

NASA Astrophysics Data System (ADS)

Schöndorf, M.; Govia, L. C. G.; Vavilov, M. G.; McDermott, R.; Wilhelm, F. K.

2018-04-01

High fidelity microwave photon counting is an important tool for various areas from background radiation analysis in astronomy to the implementation of circuit quantum electrodynamic architectures for the realization of a scalable quantum information processor. In this work we describe a microwave photon counter coupled to a semi-infinite transmission line. We employ input-output theory to examine a continuously driven transmission line as well as traveling photon wave packets. Using analytic and numerical methods, we calculate the conditions on the system parameters necessary to optimize measurement and achieve high detection efficiency. With this we can derive a general matching condition depending on the different system rates, under which the measurement process is optimal.

Fuzzy multicriteria disposal method and site selection for municipal solid waste.

PubMed

Ekmekçioğlu, Mehmet; Kaya, Tolga; Kahraman, Cengiz

2010-01-01

The use of fuzzy multiple criteria analysis (MCA) in solid waste management has the advantage of rendering subjective and implicit decision making more objective and analytical, with its ability to accommodate both quantitative and qualitative data. In this paper a modified fuzzy TOPSIS methodology is proposed for the selection of appropriate disposal method and site for municipal solid waste (MSW). Our method is superior to existing methods since it has capability of representing vague qualitative data and presenting all possible results with different degrees of membership. In the first stage of the proposed methodology, a set of criteria of cost, reliability, feasibility, pollution and emission levels, waste and energy recovery is optimized to determine the best MSW disposal method. Landfilling, composting, conventional incineration, and refuse-derived fuel (RDF) combustion are the alternatives considered. The weights of the selection criteria are determined by fuzzy pairwise comparison matrices of Analytic Hierarchy Process (AHP). It is found that RDF combustion is the best disposal method alternative for Istanbul. In the second stage, the same methodology is used to determine the optimum RDF combustion plant location using adjacent land use, climate, road access and cost as the criteria. The results of this study illustrate the importance of the weights on the various factors in deciding the optimized location, with the best site located in Catalca. A sensitivity analysis is also conducted to monitor how sensitive our model is to changes in the various criteria weights. 2010 Elsevier Ltd. All rights reserved.

Transient vibration analytical modeling and suppressing for vibration absorber system under impulse excitation

NASA Astrophysics Data System (ADS)

Wang, Xi; Yang, Bintang; Yu, Hu; Gao, Yulong

2017-04-01

The impulse excitation of mechanism causes transient vibration. In order to achieve adaptive transient vibration control, a method which can exactly model the response need to be proposed. This paper presents an analytical model to obtain the response of the primary system attached with dynamic vibration absorber (DVA) under impulse excitation. The impulse excitation which can be divided into single-impulse excitation and multi-impulse excitation is simplified as sinusoidal wave to establish the analytical model. To decouple the differential governing equations, a transform matrix is applied to convert the response from the physical coordinate to model coordinate. Therefore, the analytical response in the physical coordinate can be obtained by inverse transformation. The numerical Runge-Kutta method and experimental tests have demonstrated the effectiveness of the analytical model proposed. The wavelet of the response indicates that the transient vibration consists of components with multiple frequencies, and it shows that the modeling results coincide with the experiments. The optimizing simulations based on genetic algorithm and experimental tests demonstrate that the transient vibration of the primary system can be decreased by changing the stiffness of the DVA. The results presented in this paper are the foundations for us to develop the adaptive transient vibration absorber in the future.

Influence of cost functions and optimization methods on solving the inverse problem in spatially resolved diffuse reflectance spectroscopy

NASA Astrophysics Data System (ADS)

Rakotomanga, Prisca; Soussen, Charles; Blondel, Walter C. P. M.

2017-03-01

Diffuse reflectance spectroscopy (DRS) has been acknowledged as a valuable optical biopsy tool for in vivo characterizing pathological modifications in epithelial tissues such as cancer. In spatially resolved DRS, accurate and robust estimation of the optical parameters (OP) of biological tissues is a major challenge due to the complexity of the physical models. Solving this inverse problem requires to consider 3 components: the forward model, the cost function, and the optimization algorithm. This paper presents a comparative numerical study of the performances in estimating OP depending on the choice made for each of the latter components. Mono- and bi-layer tissue models are considered. Monowavelength (scalar) absorption and scattering coefficients are estimated. As a forward model, diffusion approximation analytical solutions with and without noise are implemented. Several cost functions are evaluated possibly including normalized data terms. Two local optimization methods, Levenberg-Marquardt and TrustRegion-Reflective, are considered. Because they may be sensitive to the initial setting, a global optimization approach is proposed to improve the estimation accuracy. This algorithm is based on repeated calls to the above-mentioned local methods, with initial parameters randomly sampled. Two global optimization methods, Genetic Algorithm (GA) and Particle Swarm Optimization (PSO), are also implemented. Estimation performances are evaluated in terms of relative errors between the ground truth and the estimated values for each set of unknown OP. The combination between the number of variables to be estimated, the nature of the forward model, the cost function to be minimized and the optimization method are discussed.

Sensitive screening of abused drugs in dried blood samples using ultra-high-performance liquid chromatography-ion booster-quadrupole time-of-flight mass spectrometry.

PubMed

Chepyala, Divyabharathi; Tsai, I-Lin; Liao, Hsiao-Wei; Chen, Guan-Yuan; Chao, Hsi-Chun; Kuo, Ching-Hua

2017-03-31

An increased rate of drug abuse is a major social problem worldwide. The dried blood spot (DBS) sampling technique offers many advantages over using urine or whole blood sampling techniques. This study developed a simple and efficient ultra-high-performance liquid chromatography-ion booster-quadrupole time-of-flight mass spectrometry (UHPLC-IB-QTOF-MS) method for the analysis of abused drugs and their metabolites using DBS. Fifty-seven compounds covering the most commonly abused drugs, including amphetamines, opioids, cocaine, benzodiazepines, barbiturates, and many other new and emerging abused drugs, were selected as the target analytes of this study. An 80% acetonitrile solvent with a 5-min extraction by Geno grinder was used for sample extraction. A Poroshell column was used to provide efficient separation, and under optimal conditions, the analytical times were 15 and 5min in positive and negative ionization modes, respectively. Ionization parameters of both electrospray ionization source and ion booster (IB) source containing an extra heated zone were optimized to achieve the best ionization efficiency of the investigated abused drugs. In spite of their structural diversity, most of the abused drugs showed an enhanced mass response with the high temperature ionization from an extra heated zone of IB source. Compared to electrospray ionization, the ion booster (IB) greatly improved the detection sensitivity for 86% of the analytes by 1.5-14-fold and allowed the developed method to detect trace amounts of compounds on the DBS cards. The validation results showed that the coefficients of variation of intra-day and inter-day precision in terms of the signal intensity were lower than 19.65%. The extraction recovery of all analytes was between 67.21 and 115.14%. The limits of detection of all analytes were between 0.2 and 35.7ngmL -1 . The stability study indicated that 7% of compounds showed poor stability (below 50%) on the DBS cards after 6 months of storage at room temperature and -80°C. The reported method provides a new direction for abused drug screening using DBS. Copyright © 2017 Elsevier B.V. All rights reserved.

Optimal design of implants for magnetically mediated hyperthermia: A wireless power transfer approach

NASA Astrophysics Data System (ADS)

Lang, Hans-Dieter; Sarris, Costas D.

2017-09-01

In magnetically mediated hyperthermia (MMH), an externally applied alternating magnetic field interacts with a mediator (such as a magnetic nanoparticle or an implant) inside the body to heat up the tissue in its proximity. Producing heat via induced currents in this manner is strikingly similar to wireless power transfer (WPT) for implants, where power is transferred from a transmitter outside of the body to an implanted receiver, in most cases via magnetic fields as well. Leveraging this analogy, a systematic method to design MMH implants for optimal heating efficiency is introduced, akin to the design of WPT systems for optimal power transfer efficiency. This paper provides analytical formulas for the achievable heating efficiency bounds as well as the optimal operating frequency and the implant material. Multiphysics simulations validate the approach and further demonstrate that optimization with respect to maximum heating efficiency is accompanied by minimizing heat delivery to healthy tissue. This is a property that is highly desirable when considering MMH as a key component or complementary method of cancer treatment and other applications.

A multi-product green supply chain under government supervision with price and demand uncertainty

NASA Astrophysics Data System (ADS)

Hafezalkotob, Ashkan; Zamani, Soma

2018-05-01

In this paper, a bi-level game-theoretic model is proposed to investigate the effects of governmental financial intervention on green supply chain. This problem is formulated as a bi-level program for a green supply chain that produces various products with different environmental pollution levels. The problem is also regard uncertainties in market demand and sale price of raw materials and products. The model is further transformed into a single-level nonlinear programming problem by replacing the lower-level optimization problem with its Karush-Kuhn-Tucker optimality conditions. Genetic algorithm is applied as a solution methodology to solve nonlinear programming model. Finally, to investigate the validity of the proposed method, the computational results obtained through genetic algorithm are compared with global optimal solution attained by enumerative method. Analytical results indicate that the proposed GA offers better solutions in large size problems. Also, we conclude that financial intervention by government consists of green taxation and subsidization is an effective method to stabilize green supply chain members' performance.

Optimal Culling and Biocontrol in a Predator-Prey Model.

PubMed

Numfor, Eric; Hilker, Frank M; Lenhart, Suzanne

2017-01-01

Invasive species cause enormous problems in ecosystems around the world. Motivated by introduced feral cats that prey on bird populations and threaten to drive them extinct on remote oceanic islands, we formulate and analyze optimal control problems. Their novelty is that they involve both scalar and time-dependent controls. They represent different forms of control, namely the initial release of infected predators on the one hand and culling as well as trapping, infecting, and returning predators on the other hand. Combinations of different control methods have been proposed to complement their respective strengths in reducing predator numbers and thus protecting endangered prey. Here, we formulate and analyze an eco-epidemiological model, provide analytical results on the optimal control problem, and use a forward-backward sweep method for numerical simulations. By taking into account different ecological scenarios, initial conditions, and control durations, our model allows to gain insight how the different methods interact and in which cases they could be effective.

Flow analysis and design optimization methods for nozzle-afterbody of a hypersonic vehicle

NASA Technical Reports Server (NTRS)

Baysal, O.

1992-01-01

This report summarizes the methods developed for the aerodynamic analysis and the shape optimization of the nozzle-afterbody section of a hypersonic vehicle. Initially, exhaust gases were assumed to be air. Internal-external flows around a single scramjet module were analyzed by solving the 3D Navier-Stokes equations. Then, exhaust gases were simulated by a cold mixture of Freon and Ar. Two different models were used to compute these multispecies flows as they mixed with the hypersonic airflow. Surface and off-surface properties were successfully compared with the experimental data. The Aerodynamic Design Optimization with Sensitivity analysis was then developed. Pre- and postoptimization sensitivity coefficients were derived and used in this quasi-analytical method. These coefficients were also used to predict inexpensively the flow field around a changed shape when the flow field of an unchanged shape was given. Starting with totally arbitrary initial afterbody shapes, independent computations were converged to the same optimum shape, which rendered the maximum axial thrust.

Heat Transfer Analysis of Thermal Protection Structures for Hypersonic Vehicles

NASA Astrophysics Data System (ADS)

Zhou, Chen; Wang, Zhijin; Hou, Tianjiao

2017-11-01

This research aims to develop an analytical approach to study the heat transfer problem of thermal protection systems (TPS) for hypersonic vehicles. Laplace transform and integral method are used to describe the temperature distribution through the TPS subject to aerodynamic heating during flight. Time-dependent incident heat flux is also taken into account. Two different cases with heat flux and radiation boundary conditions are studied and discussed. The results are compared with those obtained by finite element analyses and show a good agreement. Although temperature profiles of such problems can be readily accessed via numerical simulations, analytical solutions give a greater insight into the physical essence of the heat transfer problem. Furthermore, with the analytical approach, rapid thermal analyses and even thermal optimization can be achieved during the preliminary TPS design.

Analysis and Experimental Investigation of Optimum Design of Thermoelectric Cooling/Heating System for Car Seat Climate Control (CSCC)

NASA Astrophysics Data System (ADS)

Elarusi, Abdulmunaem; Attar, Alaa; Lee, HoSung

2018-02-01

The optimum design of a thermoelectric system for application in car seat climate control has been modeled and its performance evaluated experimentally. The optimum design of the thermoelectric device combining two heat exchangers was obtained by using a newly developed optimization method based on the dimensional technique. Based on the analytical optimum design results, commercial thermoelectric cooler and heat sinks were selected to design and construct the climate control heat pump. This work focuses on testing the system performance in both cooling and heating modes to ensure accurate analytical modeling. Although the analytical performance was calculated using the simple ideal thermoelectric equations with effective thermoelectric material properties, it showed very good agreement with experiment for most operating conditions.

Tire Changes, Fresh Air, and Yellow Flags: Challenges in Predictive Analytics for Professional Racing.

PubMed

Tulabandhula, Theja; Rudin, Cynthia

2014-06-01

Our goal is to design a prediction and decision system for real-time use during a professional car race. In designing a knowledge discovery process for racing, we faced several challenges that were overcome only when domain knowledge of racing was carefully infused within statistical modeling techniques. In this article, we describe how we leveraged expert knowledge of the domain to produce a real-time decision system for tire changes within a race. Our forecasts have the potential to impact how racing teams can optimize strategy by making tire-change decisions to benefit their rank position. Our work significantly expands previous research on sports analytics, as it is the only work on analytical methods for within-race prediction and decision making for professional car racing.

Liquid chromatography-mass spectrometry in metabolomics research: mass analyzers in ultra high pressure liquid chromatography coupling.

PubMed

Forcisi, Sara; Moritz, Franco; Kanawati, Basem; Tziotis, Dimitrios; Lehmann, Rainer; Schmitt-Kopplin, Philippe

2013-05-31

The present review gives an introduction into the concept of metabolomics and provides an overview of the analytical tools applied in non-targeted metabolomics with a focus on liquid chromatography (LC). LC is a powerful analytical tool in the study of complex sample matrices. A further development and configuration employing Ultra-High Pressure Liquid Chromatography (UHPLC) is optimized to provide the largest known liquid chromatographic resolution and peak capacity. Reasonably UHPLC plays an important role in separation and consequent metabolite identification of complex molecular mixtures such as bio-fluids. The most sensitive detectors for these purposes are mass spectrometers. Almost any mass analyzer can be optimized to identify and quantify small pre-defined sets of targets; however, the number of analytes in metabolomics is far greater. Optimized protocols for quantification of large sets of targets may be rendered inapplicable. Results on small target set analyses on different sample matrices are easily comparable with each other. In non-targeted metabolomics there is almost no analytical method which is applicable to all different matrices due to limitations pertaining to mass analyzers and chromatographic tools. The specifications of the most important interfaces and mass analyzers are discussed. We additionally provide an exemplary application in order to demonstrate the level of complexity which remains intractable up to date. The potential of coupling a high field Fourier Transform Ion Cyclotron Resonance Mass Spectrometer (ICR-FT/MS), the mass analyzer with the largest known mass resolving power, to UHPLC is given with an example of one human pre-treated plasma sample. This experimental example illustrates one way of overcoming the necessity of faster scanning rates in the coupling with UHPLC. The experiment enabled the extraction of thousands of features (analytical signals). A small subset of this compositional space could be mapped into a mass difference network whose topology shows specificity toward putative metabolite classes and retention time. Copyright © 2013 Elsevier B.V. All rights reserved.

Immunoassay and antibody microarray analysis of the HUPO Plasma Proteome Project reference specimens: Systematic variation between sample types and calibration of mass spectrometry data

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

Haab, Brian B.; Geierstanger, Bernhard H.; Michailidis, George

2005-08-01

Four different immunoassay and antibody microarray methods performed at four different sites were used to measure the levels of a broad range of proteins (N = 323 assays; 39, 88, 168, and 28 assays at the respective sites; 237 unique analytes) in the human serum and plasma reference specimens distributed by the Plasma Proteome Project (PPP) of the HUPO. The methods provided a means to (1) assess the level of systematic variation in protein abundances associated with blood preparation methods (serum, citrate-anticoagulated-plasma, EDTA-anticoagulated-plasma, or heparin-anticoagulated-plasma) and (2) evaluate the dependence on concentration of MS-based protein identifications from data sets usingmore » the HUPO specimens. Some proteins, particularly cytokines, had highly variable concentrations between the different sample preparations, suggesting specific effects of certain anticoagulants on the stability or availability of these proteins. The linkage of antibody-based measurements from 66 different analytes with the combined MS/MS data from 18 different laboratories showed that protein detection and the quality of MS data increased with analyte concentration. The conclusions from these initial analyses are that the optimal blood preparation method is variable between analytes and that the discovery of blood proteins by MS can be extended to concentrations below the ng/mL range under certain circumstances. Continued developments in antibody-based methods will further advance the scientific goals of the PPP.« less

Research on Collection System Optimal Design of Wind Farm with Obstacles

NASA Astrophysics Data System (ADS)

Huang, W.; Yan, B. Y.; Tan, R. S.; Liu, L. F.

2017-05-01

To the collection system optimal design of offshore wind farm, the factors considered are not only the reasonable configuration of the cable and switch, but also the influence of the obstacles on the topology design of the offshore wind farm. This paper presents a concrete topology optimization algorithm with obstacles. The minimal area rectangle encasing box of the obstacle is obtained by using the method of minimal area encasing box. Then the optimization algorithm combining the advantages of Dijkstra algorithm and Prim algorithm is used to gain the scheme of avoidance obstacle path planning. Finally a fuzzy comprehensive evaluation model based on the analytic hierarchy process is constructed to compare the performance of the different topologies. Case studies demonstrate the feasibility of the proposed algorithm and model.