Simultaneous Determination of Acetaminophen and Phenobarbital in Suppositories by Partial Least-Squares Spectrophotometric Calibration

Abstract

The use of partial least-squares spectrophotometric calibration for the simultaneous determination of suppositories in a multicomponent formulation is presented. This method is applied to the deternination of acetaminophen and phenobarbital in suppository preparations. The results show that these components in a molar ratio of about 61:1 in suppositories have been determined simultaneously with high precision.     

Contingent derivatives and regularization for noncoercive inverse problems

Abstract

We study the inverse problem of parameter identification in noncoercive variational problems that commonly appear in applied models. We examine the differentiability of the set-valued parameter-to-solution map using the first-order and the second-order contingent derivatives. We explore the inverse problem using the output least-squares and the modified output least-squares objectives. By regularizing the noncoercive variational problem, we obtain a single-valued regularized parameter-to-solution map and investigate its smoothness and boundedness. We also consider optimization problems using the output least-squares and the modified output least-squares objectives for the regularized variational problem. We give a complete convergence analysis showing that for the output least-squares and the modified output least-squares, the regularized minimization problems approximate the original optimization problems suitably. We also provide the first-order and the second-order adjoint method for the computation of the first-order and the second-order derivatives of the output least-squares objective. We provide discrete formulas for the gradient and the Hessian calculation and present numerical results.     

Frequency-selective quantitation of short-echo time 1H magnetic resonance spectra

Accurate and efficient filtering techniques are required to suppress large nuisance components present in short-echo time magnetic resonance (MR) spectra. This paper discusses two powerful filtering techniques used in long-echo time MR spectral quantitation, the maximum-phase FIR filter (MP-FIR) and the Hankel-Lanczos Singular Value Decomposition with Partial ReOrthogonalization (HLSVD-PRO), and shows that they can be applied to their more complex short-echo time spectral counterparts. Both filters are validated and compared through extensive simulations. Their properties are discussed. In particular, the capability of MP-FIR for dealing with macromolecular components is emphasized. Although this property does not make a large difference for long-echo time MR spectra, it can be important when quantifying short-echo time spectra.     

A new approximation technique for div-curl systems

In this paper, we describe an approximation technique for div-curl systems based in where is a domain in . We formulate this problem as a general variational problem with different test and trial spaces. The analysis requires the verification of an appropriate inf-sup condition. This results in a very weak formulation where the solution space is and the data reside in various negative norm spaces. Subsequently, we consider finite element approximations based on this weak formulation. The main approach of this paper involves the development of ``stable pairs" of discrete test and trial spaces. With this approach, we enlarge the test space so that the discrete inf-sup condition holds and we use a negative-norm least-squares formulation to reduce to a uniquely solvable linear system. This leads to optimal order estimates for problems with minimal regularity which is important since it is possible to construct magnetostatic field problems whose solutions have low Sobolev regularity (e.g., with ). The resulting algebraic equations are symmetric, positive definite and well conditioned. A second approach using a smaller test space which adds terms to the form for stabilization will also be mentioned. Some numerical results are also presented.

     

Preconditioned sor methods for generalized least-squares problems

1.IntroductionThegeneralizedleastsquaresproblem,definedasmin(Ax--b)"W--'(Ax--b),(1.1)xacwhereAERm",m>n,bERm,andWERm'misasymmetricandpositivedefinitematrix,isfrequentlyfoundwhensolvingproblemsinstatistics,engineeringandeconomics.Forexample,wegetgeneralizedleastsquaresproblemswhensolvingnonlinearregressionanalysisbyquasi-likelihoodestimation,imagereconstructionproblemsandeconomicmodelsobtainedbythemaximumlikelihoodmethod(of.[1,21).Paige[3,4]investigatestheproblemexplicitly.Hechangestheorig…     

Design of RLS Wiener fixed-lag smoother using covariance information in linear discrete stochastic systems

In this paper, we propose a new design for the recursive least-squares (RLS) Wiener fixed-lag smoother and filter in linear discrete-time wide-sense stationary stochastic systems. It is assumed that the signal is observed with additive white observation noise. The signal is uncorrelated with the observation noise. The estimators require knowledge of the system matrix, the observation matrix and the variance of the state vector. These quantities can be obtained from the auto-covariance function of the signal. In the estimation algorithms, moreover, the variance of the observation noise is assumed to be known, as a priori information.     

部分线性变系数模型的Profile Lagrange乘子检验

对于部分线性变系数模型附有约束条件时的估计与检验问题,基于Profile最小二乘方法给出了参数部分以及非参数部分的约束估计并研究了它们的渐近性质,并针对约束条件构造了Profile Lagrange乘子检验统计量,证明了该统计量在原假设下的渐近分布为χ2分布,从而将Lagrange乘子检验方法推广到了半参数模型上.     

Quantitative determination of acyclovir in plasma by near infrared spectroscopy

The aim of this study was to assess the feasibility of near infrared spectroscopy (NIRS) for analysis of acyclovir in plasma. This methodology was based on the direct measurement of the transmission spectra of liquid samples and a multivariate calibration model (partial least squares, PLS) to determine the acyclovir concentration in plasma sample. The PLS calibration set was built on using the spiked samples by mixing different amounts of acyclovir. Concentration of acyclovir in the plasma samples was calculated employing a 6-factors PLS calibration using the spectral information in the range of 6102-5450 cm^− 1. The root mean square errors of prediction (RMSEP) found was 1.21 for acyclovir. The developed PLS-NIRS procedure allows the determination of 120 samples/h does not require any sample pretreatment and avoids waste generation.     

The AME 2020 atomic mass evaluation (I). Evaluation of input data,and adjustment procedures

This is the first of two articles(Part I and Part II)that presents the results of the new atomic mass evaluation,Ame2020.It includes complete information on the experimental input data that were used to derive the tables of recommended values which are given in Part II.This article describes the evaluation philosophy and procedures that were implemented in the selection of specific nuclear reaction,decay and mass-spectrometric data which were used in a least-squares fit adjustment in order to determine the recommended mass values and their uncertainties.All input data,including both the accepted and rejected ones,are tabulated and compared with the adjusted values obtained from the least-squares fit analysis.Differences with the previous Ame2016 evaluation are discussed and specific examples are presented for several nuclides that may be of interest to Ame users.