Etienne Francois Geoffroy's table of relations and the concept of affinity

Summary The paper describes Geoffroy's table of proportions. The context in which it was developed is discussed, and subsequent tables, particularly those of Bergman, are dealt with at some length. The impact that such tables, known as affinity tables, had during the 18th century, and the reasons of their vogue receding with the birth of modern chemistry at the time of Lavoisier and Dalton are analysed.     

Tensor formalism in anharmonic calculations

A new method is presented to compute cartesian tensors in the expansion of curvilinear internal coordinates. Second- and higher-order coefficients are related to the metrics of the space of displacements. Components of the metric tensor are taken from existing tables of inverse kinetic energy matrix elements or, when rotations are involved, derived from general invariance conditions of scalars within a molecule. This leads to a tensor formalism particularly convenient in dealing with curvilinear coordinates in anharmonic calculations of vibrational frequencies. Formulae are given for elements of the potential energy matrix, related to quadratic and cubic force constants in terms of Christoffel symbols. The latter quantities are also used in the expansion of redundancy relations, with explicit coefficients given up to the third order.     

A coded support for use in analysis of aerosols by different spectroscopic methods

A device used for localization of solid atmospheric microparticles on silicon wafers is described. Dimensions of the device are 5.04 mm × 5.0809 mm. This support facilitates the analysis by other instruments of particles previously located by scanning electron microscopy (SEM). The area of the wafer is divided into tables and cells identified by microlithographic alphanumeric characters. These characters are made of an alloy of aluminium, silicon and copper which can be visualized by imaging secondary-ion mass spectrometry (SIMS). The quality of the image produced by SIMS is worse than that obtained with SEM, mainly because of the bigger diameter of the SIMS ion beam, but the symbols and patterns used are still easily legible. Examples are given of images obtained from SEM, SIMS and secondary electron ion-induced microscopy (SEIIM).     

Periodicity, visualization, and design

This paper explores the development of the chemical table as a tool designed for chemical information visualization. It uses a historical context to investigate the purpose of chemical tables and charts, analyzing them from the perspective of theory of tables, cartography, and design. It suggests reasons why the two-dimensional periodic table remains the de facto standard for chemical information display.     

Phase-fixed double-group 3-Γ symbols. VI. Real 3-Γ symbols and coupling coefficients for the group hierarchy I *⊃ C 5 *

It is demonstrated that for the group-subgroup hierarchy I ^* C ₅ ^* , one may choose standard irreducible matrix representations and corresponding all-real sets of 3- symbols which obey a formalism just as elegant as the classical one for the 3-j symbols of the rotation double group. The 3- symbols are phase-fixed by the specification of basis functions (or, equivalently, subduction coefficients) generating them and based on functions first given by McLellan.Other icosahedral double-group hierarchies are also briefly discussed.     

Mechanistic Explanation versus Deductive-Nomological Explanation

This paper discusses the important paper by Paul Thagard on the pathway version of mechanistic explanation that is currently used in chemical explanation. The author claims that this method of explanation has a respectable pedigree and can be traced back to the Chemical Revolution in the arguments used by the Lavoisier School in their theoretical duels with Richard Kirwan, the proponent of a revised phlogistonian theory. Kirwan believed that complex chemical reactions could be explained by recourse to affinity tables that catalogued the attraction that various simple bodies possessed towards each other. To explain was in effect to make a delayed prediction, it is not enough just to show how a phenomenon fits into the discernible patterns of the world. Lavoisier, Fourcroy and their colleagues used pathway reasoning, although disguising this fact by suggesting that affinities varied when subjected to n-body situations.     

The effect of grafting on the dyeability and properties of some modified celluloses

Summary Poly(acrylonitrile) and poly(methyl methacrylate) were grafted onto standard and chemically modified celluloses under various conditions using Ceric IV ion as a catalyst. Purified Chlorazol Sky Blue FF (C. I. Direct Blue 1) was used in dyeing the standard and modified cellulosic fabrics. Chemically modified celluloses were obtained by oxidation and cross-linking with various agents using standard procedures. Generally, grafting lowered the dye affinity, of standard and cross-linked celluloses.With 2 tables     

Interaction of 1-(2-tetrahydrofuryl)-5-fluorouracil with sodium poly-α,L-glutamate

Summary The interaction of an anticancer drug, 1-(2-tetrahydrofuryl)-5-fluorouracil with sodium poly-,L-glutamate in aqueous solution was studied with a spectral method and viscosity measurement. From the binding data, the molar change in enthalpy, entropy and the number of binding sites on polymer were calculated. The standard affinity of 1-(2-tetrahydrofuryl)-5-fluorouracil is about –10 kcal/ol with sodium poly-,L-glutamate. The affinity is also very high.With 6 figures and 2 tables     

Tea Component Analysis: From Chromatography Raw Data to a Fully Automated Report

This paper presents a program to automatize many repetitive manual tasks needed to analyze data from a chromatography of tea samples. We present and explain the main steps of the code altogether with the process in which how raw data are gradually converted into figures and tables and finally a summarized report with them. Our main object was to enable researches to focus on data interpretation and discussion, then manually copying, pasting, and picking this or that set of data and inserting in this or that software to report and organize results. Our code can do in almost 1 h the amount of laborious work that would take a single researcher a whole week to be done.

     

2,5-二芳基噁二唑衍生物的合成及光性能的研究

合成了十九种2,5-二芳基噁二唑,测定了它们的熔点、紫外光谱、荧光光谱、荧光量子产率及激光性能,其中5-苯基-2-对三联苯基噁二唑在近紫外区有很高的激光转换效率。     

Affinity capillary electrophoresis of DNA for detection of single-nucleotide polymorphisms and point mutations. Comprehensive study for optimization of the weak affinity

A single-stranded DNA and its point mutant can be separated with affinity capillary electrophoresis (ACE) in which an appropriate ligand DNA is used as a pseudo-stationary affinity phase. In this paper, we systematically examine the effects of ligand sequence, capillary temperature, and cation concentration on the ACE separation quality, which is quantitatively evaluated in terms of resolution and peak height. For fine tuning of the affinity, control of MgCl(2) concentration and insertion of a spacer sequence into the ligand DNA are more effective than control of the capillary temperature. For design of the ligand DNA, a simple strategy is proposed, based on the prediction of melting temperature. This strategy was tested with eleven different sample sequences. All of them were separated under the same conditions (250 microM MgCl(2) and 25 degrees C), and nine cases of them had satisfactory separation qualities.     

Atomic term symbols via partitioning techniques

Two techniques for obtaining Russell–Saunders term symbols (terms) for equivalent electrons is presented. Both techniques are based on partitioning the n equivalent electrons into a set of α electrons and a set of β electrons. Fundamental tables are presented that give the number of states for the α or β electrons for all possible values M(M) and S^α(S^β). One interpretation of these tables leads to the total number of states of the n equivalent electrons for values of L and S. From this the number of terms for L and S is easily determined. Another interpretation of the fundamental tables gives the maximum number of terms for n equivalent electrons with values of L and S. From this the actual number of terms is obtained. Examples of equivalent p, d, f, and g electrons are provided. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011     

Classification and Representations of Low-Dimensional Nanomaterials: Terms and Symbols

A simple scheme, with special terms and symbols useful in categorizing various nanostructures, is introduced. Using “n-D in/on m-D” composite nanomaterials where n,m ≤ 2 as examples, we illustrate how these terms and symbols can be used to represent various hetero nanostructures. This simple nomenclature system also allows a systematization of a wide variety of multi-dimensional nanocomposite heterostructures.     

The purification and identification of human blood serum proteins with affinity to the antitumor active RL2 lactaptin using magnetic microparticles

The cytopoxic effect of RL2 lactaptin (the recombinant analog of proteolytic fragment of human kappa‐casein) toward tumor cells in vitro and in vivo presents it as a novel promising antitumor drug. The binding of any drug with serum proteins can affect their activity, distribution, rate of excretion and toxicity in the human body. Here, we studied the ability of RL2 to bind to various blood serum proteins. Using magnetic microparticles bearing by RL2 as an affinity matrix, in combination with mass spectrometry and western blot analysis, we found a number of blood serum proteins possessing affinity for RL2. Among them IgA, IgM and IgG subclasses of immunoglobulins, apolipoprotein A1 and various cortactin isoforms were identified. This data suggests that in the bloodstream RL2 lactaptin takes part in complicate protein–protein interactions, which can affect its activity.     

An Insight into the Medicinal Chemistry Perspective of Macrocyclic Derivatives with Antitumor Activity: A Systematic Review

The profound pharmacological properties of macrocyclic compounds have led to their development as drugs. In conformationally pre-organized ring structures, the multiple functions and stereochemical complexity provided by the macrocycle result in high affinity and selectivity of protein targets while maintaining sufficient bioavailability to reach intracellular locations. Therefore, the construction of macrocycles is an ideal choice to solve the problem of “undruggable” targets. Inspection of 68 macrocyclic drugs on the market showed that 10 of them were used to treat cancer, but this structural class still has been poorly explored within drug discovery. This perspective considers the macrocyclic compounds used for anti-tumor with different targets, their advantages and disadvantages, and the various synthetic methods of them.     

Phase-fixed double-group 3-Γ symbols. V. 3-Γ symbols and coupling coefficients for all the octahedral double group-subgroup hierarchies

For all the subgroup hierarchies descending from the octahedral double group O ^*, we have obtained sets of 3- symbols and discuss here their properties. We have entirely real sets of 3- symbols for the tetrahedral and tetragonal hierarchies as well as for O ^* C ₃ ^* . For the latter hierarchy and the tetragonal ones, formalisms almost as powerful as the classical one for the rotation group may be established. We also discuss results obtained for cases with strict adaption to D ₃ ^* where it is now known that non-real 3- symbols are unavoidable.The 3- symbols are phase-fixed by the specification of basis functions (or, equivalently, subduction coefficients) generating them.The significance of the concept of associated representations of O* is discussed. The problems raised by the two multiplicity triples UT₁U and UT₂U in O* are given particular attention.     

Uncertainty in most probable number calculations for microbiological assays

Microbiological assays commonly use incubations of multiple tubes in a dilution series, and microorganism concentration is read as a most probable number (MPN) in standard tables for the observed pattern of positive tubes. Published MPN tables differ, sometimes substantially, because of use of approximate MPN calculation procedures, different rounding conventions in the results, and different methods of calculating confidence or credible intervals. We conclude that the first 2 issues can now be resolved by using recently developed exact MPN calculation methods and by reporting rounding conventions in standard tables. The third issue is not amenable to complete resolution, especially if credible interval (as opposed to confidence interval) limits are desired--as we think they most often are. In that case, Bayesian statistics are called for and the analyst must provide a distribution of concentration that was presumed to be true before the assay was performed. This is mathematically combined with the assay data, resulting in a posterior concentration distribution. These distributions may then be used to quantify the uncertainty in the MPN estimate, and the best approach is to use the highest posterior density regions of these distributions. If based on diffuse prior information (positing that, prior to an assay being performed, all positive concentrations are equally likely), then established procedures might be used to calculate the limits and publish them in standard tables. In the event that this prior assumption is held to be not satisfactory, we show results for an empirical Bayes procedure, with a Poisson prior distribution, giving credible interval widths much narrower than in the other cases examined.     

The symmetrized powers of group representations

Tables of symmetrized powers of the irreducible representations of point groups are presented together with a derivation of the formula used to obtain them. It is shown how these tables may be applied to various quantum-chemical problems.     

Clebsch–Gordan coefficients for chains of groups of interest in quantum chemistry. III. The point symmetry groups

This work amalgamates some basic elements defined in the first paper of this series and in related papers with the theory of coupling coefficients for an arbitrary group with the view of generating the Clebsch–Gordan coefficients and V symbols for point symmetry groups. The connection between Clebsch–Gordan coefficients and V symbols is established for an arbitrary group in a form that reduces to the one known for the chain SU(2) ? U(1). The Clebsch–Gordan coefficients and V symbols of any point symmetry group G are shown to be obtainable from Clebsch–Gordan coefficients and \documentclass{article}\pagestyle{empty}\begin{document}$ {\bar f} $\end{document} symbols of the chain SU(2) ? G through the resolving of a system of nonlinear equations.