Basis paper testing

Koskelo, M.J. and Schwenn, H.R. (2000). Verification of gamma spectroscopy programs N42.14 and beyond. This paper on using the ANSI N42 tests as a basis for testing the quality of spectnun analysis programs is available at http // www.canberra.com f/literature/g2k-pcper.pdf. 

For many projects, a basis set cannot be chosen based purely on the general rules of thumb listed above. There are a number of places to obtain a much more quantitative comparison of basis sets. The paper in which a basis set is published often contains the results of test calculations that give an indication of the accuracy of results. Several books, listed in the references below, contain extensive tabulations of results for various methods and basis sets. Every year, a bibliography of all computational chemistry papers published in the previous... 

The findings from two long term test runs in the SASOL plant relevant to catalyst life under design conditions in a commercial methane synthesis plant have already been published (3). This paper reports further test results from both demonstration units concerning the effect of certain reaction parameters which are the basis for flexibility and operability of the Lurgi methanation scheme. 

Reduction to S(IV) is the basis of two spot tests of Feigl, although these apply to other S(VI) classes, e.g. sulphonamides. Thus Feigl and Lenzer fused the sample with alkali to yield sulphite, then treating with hydrochloric acid and warming to expel sulphur dioxide they detected the latter with nickel(II) hydroxide on test paper, which yielded ultimately the black Ni(IV) oxyhydrate (see also Section C). In the other test FeigF fused the sample with sodium formate/alkali, cooled and acidified with sulphuric acid to liberate sulphur dioxide in this case also. This was detected by a ferric chloride/potassium ferricyanide reagent which yielded a blue colour (Prussian, Turnbull s). 

The use of the 96-cells plate and microplate photometers represents a convenient and fast way of quantitative photometric analysis of reactions of the chemical tests and biotests made on the basis of paper materials. The firm microplate photometers are supplied with the necessary software and systems of scanning a plate which carry out not only one-wave, but also the multiwave photometric analysis, that will enable us to increase the accuracy of the analysis. 

As mentioned at the beginning of the chapter, the material and related manufacturing process are the basis of any component, including the plate. Except for weight and cost targets, which are counted at the plate component level, the other requirements in Table 5.1 can be directly applied for plate materials as major required properties. The additional and more specific requirements for plate materials have been suggested in many reference papers based on experiences in testing and applications. These include ... 

A field test for the detection of TNT in contaminated soils (e.g., near ammunition plants) was based on the color reaction between TNT and alkalis (the Janowski reaction [7]) [26]. A few milligrams of the suspected soil are placed on filter paper and sprayed with 1 M NaOH acetone (1 1). A red color indicates the possible presence of TNT. Detection limits were reported to be 2-50 mg of TNT per 1 kg of soil, depending on the type of soil. The same group [55] used the oxidation of DPA in concentrated H2SO4 as the basis of a field test for nitrate esters and nitramines in soil. 

In this paper we present the first application of the ZORA (Zeroth Order Regular Approximation of the Dirac Fock equation) formalism in Ab Initio electronic structure calculations. The ZORA method, which has been tested previously in the context of Density Functional Theory, has been implemented in the GAMESS-UK package. As was shown earlier we can split off a scalar part from the two component ZORA Hamiltonian. In the present work only the one component part is considered. We introduce a separate internal basis to represent the extra matrix elements, needed for the ZORA corrections. This leads to different options for the computation of the Coulomb matrix in this internal basis. The performance of this Hamiltonian and the effect of the different Coulomb matrix alternatives is tested in calculations on the radon en xenon atoms and the AuH molecule. In the atomic cases we compare with numerical Dirac Fock and numerical ZORA methods and with non relativistic and full Dirac basis set calculations. It is shown that ZORA recovers the bulk of the relativistic effect and that ZORA and Dirac Fock perform equally well in medium size basis set calculations. For AuH we have calculated the equilibrium bond length with the non relativistic Hartree Fock and ZORA methods and compare with the Dirac Fock result and the experimental value. Again the ZORA and Dirac Fock errors are of the same order of magnitude. 

All these test procedures cannot help in the selection of another colnmn with identical properties when the used one fails and a replacement is not available or a different colnmn has to be selected with similar selectivity. In these cases, the whole and often tedions procednre of method development with a new brand of colnmn has to be started. Recently, on the basis of LFER (linear free enthalpy relationship), retentive parameters were determined by Snyder et al. to describe the properties of commercially available colnmns. The principles were presented in a series of papers [65,66],... 

The reader is also referred to the OECD Guidance Document No. 43 on Reproductive Toxicity Testing and Assessment (13), which will form the basis for the methodological points discussed below. More information can also be found in the IPGS paper on principles for evaluating health risks to reproduction associated with exposure to chemicals (14) as well as in an overview paper by Buschmann (15). 

Several objective methods are available to determine the freshness of shrimp however, many require a) raw products for analysis, b) complex chemistry and equipment for testing, or c) highly trained technicians. Additionally, some of these methods require extensive analysis time making results meaningless if product has already spoiled or has been released to consumers. Results for the impedance method discussed in the present paper demonstrate that spoilage of raw or thermally processed shrimp can be detect in 30 min with easy sample preparation. The limitations of this method revolve around the requirement for authentic fresh frozen standards as a basis for comparison. Further research is necessary to define the effect of seasonal and geographical variations, and species and size difference. The sum of these factors will likely affect the reproducibility of this method. 

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