Including correlation effects in an improved spreadsheet calculation of combined standard uncertainties

A spreadsheet method allowing rapid calculation of combined standard uncertainties is described. The model used allows explicitly for correlation effects, and requires a user to enter only the parameters, the calculation used to obtain the final result (including relevant influence factors), the individual standard uncertainties for the parameters, and estimates of correlation coefficients where necessary. The estimation of correlation coefficients in common cases is discussed, and it is shown that correlation is likely to be practically significant only when the correlated contribution to individual standard uncertainties is significantly over about 30% of the relevant standard uncertainty, leading to correlation coefficients |r| greater than 0.1. The implementation includes a more robust differentiation algorithm than previously reported for spreadsheet use, and initial preparation of the spreadsheets has been automated. The principle is illustrated with a simple example. Electronic Supplementary Material  Supplementary material is available in the online version of this article at and is accessible for authorized users.

Simultaneous kinetic determination of thiocyanate and sulfide using eigenvalue ranking and correlation ranking in principal component-wavelet neural network

In this work, two toxic compound, sulfide and thiocyanate were determined simultaneously using kinetic spectrophotometry. These anions have shown the catalytic effects on the reaction between iodine and azide. Since the system was nonlinear, a nonlinear model, principal component-wavelet neural network (PC-WNN) was used as the multivariate calibration method. The principal component analysis was used to decrease the dimension of the original matrix. In other words, the scores of the PCs, 5, instead of the original variables, 301, were used as the input for the model. Two methods were used to select the most relevant principal components: eigenvalue ranking and correlation ranking. In this work, eigenvalue and correlation ranking methods have shown better results for thiocyanate and sulfide, respectively, and it can be concluded that these methods are complementary. The WNN has several advantages relative to other types of neural network such as better convergence ability. The data set was divided to calibration, prediction and validation sets. Each set was selected so that the concentrations of the analytes were approximately covered the entire ranges of the analytes. Mean relative error for thiocyanate and sulfide in validation set were 8.5 and 10.6, respectively. Thiocyanate and sulfide can be determined in the range of 60–700 ng ml⁻¹ and 20–400 ng ml⁻¹, respectively. The proposed method was applied for the determination of sulfide and thiocyanate in real samples such as tap, waste and river waters with satisfactory results.     

Removal of H2S from Exhaust Gas by Use of Alkaline Activated Carbon

The purpose of this research was to select an activated carbon and alkaline solution blend that generated the best H₂S adsorption on alkaline-activated carbon. RB₂ (activated carbon) impregnated with NaOH solution was shown to have the optimum H₂S removal efficiency. The optimum NaOH concentration was 50 mg per gram of carbon. H₂S adsorption via RB₂-NaOH₅₀ was five times that of a corresponding fresh-activated carbon. The adsorption equivalent of H₂S is nearly 1 (mol-H₂S/mol-AOH), therefore, H₂S + AOH AHS + H₂O was the major reaction. The H₂S adsorption isotherm corresponded to the Freundlich isotherm.     

An application of correlation energy density functionals to atoms and molecules

Four density functionals — including that recently introduced by Perdew ((1986) Phys Rev B33: 8822)—are tested for first-row atoms, hydrides and dimers. Calculated contributions of the correlation energy to the ionization potentials and electron affinities of atoms and to the dissociation energies of molecules are compared with empirical values which were reevaluated for this purpose. An improvement over Hartree-Fock is found in all cases if the self-interaction or the gradient correction are included in the density functional, although there is a rather large variation in the accuracy of the predictions.     

The Wave Function with Symplectic Symmetry and Its Application

The antisymmetrized geminal power (AGP) and sequential product of geminals(SPG) functions, the basis functions with symplectic symmetry, are linearly combined to calculate the ground state of the LiH molecule. The calculation results show that the AGP or SPG function gives the same ground state results as the linear combination.     

Synthetic tanning agents. Characterization,control of synthesis and assessment of correlations between product composition and taning properties by reversed-phase high performance liquid chromatography

Summary Gradient elution RP-HPLC has been applied to the separation of the constituents of synthetic tanning agents. Information obtained from the chromatographic results was used to assess the possibility of optimizing the conditions of synthesis, to find out the number of species formed and to make a start at correlating the composition of the tanning agents and their properties.     

A new approach to the determination of the statistical segment length of wormlike polymers

The Stockmayer-Fixman-Burchard (SFB) and the Dondos-Benoit (DB) equations have been applied to determine the unperturbed dimensions parameterK of wormlike polymers. An empirical relation between the Flory's constant and the Mark-Houwink-Sakurada (MHS) exponenta has been proposed. The values found by this equation are lower than the value 2.5×10²³ used in the case of flexible polymers and this deviation is attributed to the influence of the draining effect. From theK value and the so calculated value of , we calculate the Kuhn statistical segment length of wormlike polymers. The obtained — for a great number of wormlike polymers — statistical segment lengths are almost the same as these calculated by the Yamakawa-Fujii and the Bohdanecky methods. The molecular mass regions in which the SFB, the DB, and the MHS equations are valid are explored. A criterion for the distinction between flexible and wormlike polymers is proposed based on the way of approach to the power law.     

阴离子嵌段共聚的交联聚苯乙烯的网络链长多分散性与网络结构非均一性

用链长分布不同的活性聚苯乙烯子聚物与二乙烯基苯进行阴离子嵌段共聚,合成了一系列两相模型交联网络。以作者等提出的方法测定了所合成网络的结构非均一因子Z。实验测定的网络结构非均一因子Z与交联前聚苯乙烯活性链的分子量分布宽度指数d之间有平行的相应变化规律,表明所给予的非均一因子Z的物理意义是合理的。同时说明,子聚物链长分布较宽时,在网络的高交联区中除了二乙烯基苯外,还有一些对溶胀无贡献的子聚物以悬挂链的形式存在。     

Small angle X-ray scattering investigations of thermodynamic properties of fluid mixtures

Absolute small angle X-ray studies of concentration fluctuations were performed in order to determine thermodynamic properties of a model blend, consisting ofn-hexane and perfluoro-n-hexane. The quantities which we determined were the second derivate of the Gibbs free energy of mixing with respect to the concentration of the components, the location of the spinodal, interaction and solubility parameters, the energy gradient density coefficient as well as the correlation length of the fluctuations at various compositions and temperatures, particularly in the neighbourhood of the spinodal and the critical point. The data obtained were compared with those obtainable from the well known location of the binodal, to test the reliability of the scattering method.     

Correlation of unified retention indices for OV-101 and squalane

Summary Gas chromatographic unified retention indices for 43 hydrocarbons (alkanes and cycloalkanes) are given for squalane and OV-101. Comparison of these values and unified retention index increments are presented as linear regression equations with high correlation coefficients and acceptable standard deviations.