Bayesian selection of graphical regulatory models

We define a new class of coloured graphical models, called regulatory graphs. These graphs have their own distinctive formal semantics and can directly represent typical qualitative hypotheses about regulatory processes like those described by various biological mechanisms. They admit an embellishment into classes of probabilistic statistical models and so standard Bayesian methods of model selection can be used to choose promising candidate explanations of regulation. Regulation is modelled by the existence of a deterministic relationship between the longitudinal series of observations labelled by the receiving vertex and the donating one. This class contains longitudinal cluster models as a degenerate graph. Edge colours directly distinguish important features of the mechanism like inhibition and excitation and graphs are often cyclic. With appropriate distributional assumptions, because the regulatory relationships map onto each other through a group structure, it is possible to define a conditional conjugate analysis. This means that even when the model space is huge it is nevertheless feasible, using a Bayesian MAP search, to a discover regulatory network with a high Bayes Factor score. We also show that, like the class of Bayesian Networks, regulatory graphs also admit a formal but distinctive causal algebra. The topology of the graph then represents collections of hypotheses about the predicted effect of controlling the process by tearing out message passers or forcing them to transmit certain signals. We illustrate our methods on a microarray experiment measuring the expression of thousands of genes as a longitudinal series where the scientific interest lies in the circadian regulation of these plants.     

高中化学创新实验课程的设计与实施*

将学生所学的化学理论知识与生活实际和学科最前沿的研究热点相结合,开发并实施了 “氢氧化镁纳米材料的制备及其在处理重金属废水中的应用” 创新实验课程。该课程通过文献调研、方案设计、实验操作、结果与讨论以及论文撰写等环节,激发学生的创新潜能,系统培养学生的创新综合素质和责任意识,这有助于更好地达成化学学科核心素养。     

A design of experiments concept for the minimization of nonspecific peptide adsorption in the mass spectrometric determination of substance P and related hemokinin‐1

Substance P and hemokinin‐1 were predominantly examined by immunoassays with their limitation to differentiate appropriately between both peptides. The use of liquid chromatography coupled with tandem mass spectrometry is a promising, highly selective alternative. Adsorption processes have been identified in preliminary experiments to play a crucial role in the loss of mass spectrometry intensity of both peptides. Therefore, a design of experiments concept was created to minimize nonspecific peptide adsorption. For this purpose, the most critical influencing parameters—(1) the composition of the injection solvent as well as (2) the most suitable container material—were systematically and concordantly investigated. The addition of modifiers, such as formic acid, dimethyl sulfoxide, and organic solvents, to the injection solvent led to a substantial gain of intensity of substance P and hemokinin‐1 compared to the start gradient as an injection solvent. Furthermore, the systematic investigation underlined the high impact of the container material, demonstrating polypropylene as the most favorable material. A conjoint injection solvent optimum was found to determine both peptides simultaneously by the conduction of a sweet‐spot analysis. The experimental design substantially reduced nonspecific peptide adsorption and enabled the simultaneous and selective determination of endogenous substance P and hemokinin‐1 plasma levels.     

Mannose‐based graft polyesters with tunable binding affinity to concanavalin A

Glycopolymers have been widely used to understand the interactions between carbohydrates and lectins, which facilitate the diagnosis and detection of disease and pathogens as well as the development of vaccines. While studies have been focused on the correlation of glycopolymer structure and their binding to lectins, graft‐type glycopolyesters are uncommon. Herein, we report the design and synthesis of mannose‐based graft polyesters by “grafting‐from” method and investigate their interactions with Concanavalin A (Con A). As confirmed by ¹H NMR spectroscopy and sulfuric acid‐UV method, graft polyesters with different lengths of mannose graft were successfully synthesized. Our results from turbidimetry binding assay showed that graft polyesters with longer mannose graft exhibit higher initial binding rate (k_i). Isothermal titration calorimetry measurements of these graft polyesters with Con A showed that polymers exhibit higher binding affinity (k_a) with the number of side chain mannose. This study provides understanding of the interaction between Con A and mannose‐based graft polyesters, which can be employed for the development of glycopolymeric therapeutics. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2017 , 55, 3908–3917     

Experimental Evaluation of the Additive Compounds Performance on Asphaltene Precipitation Using Automatic Titration Method

The use of soluble amphiphiles oil types provide the most practical and economical solution for crude oil treatment in order to control the asphaltene precipitation phenomenon. In this article, the inhibition performance of a number of new chemical additives to asphaltene precipitation is examined on two types of Iranian crude oil. An automatic titration method is used in experimental evaluation. The vegetable oil types (hazelnut, wheat germ, and walnut), organic acids (oleic and linoleic) and chemical additives (4-dodecylresorcinol and benzyl alcohol) displayed the highest capacity to inhibit asphaltene precipitation. A remarkable onset displacement is displayed by dodecyl resorcinol. The results also revealed that the vegetable oil have high potential in delaying asphaltene precipitation.     

Potentiometric and Thermodynamic Studies of Some Metal–Cysteine Complexes

A new and simple potentiometric method is developed to determine the stability constants of cysteine complexes with Mn(II), Cu(II), Zn(II), Cd(II), and Ce(III) metal ions using a modified Bjerrum method. Potentiometric titrations were performed in water and water/dioxane mixtures at five different temperatures. The least and highest stable complexes were those of Cu(II) and Zn(II), respectively. Furthermore, by conducting the experiments at temperatures of 15, 20, 25, 35, and 45 °C, the thermodynamic parameters ΔH°, ΔS°, and ΔG° for the pertinent complexes were calculated. The results show that the ΔH° values of the complexes are positive except for Zn(II). Negative values of ΔG° are evidence for the spontaneity of the reactions.     

Solvatochromic Solvent Polarity Measurements In Analytical Chemistry: Synthesiss And Applications Of Et-30

Abstract

The E_T(30) scale of solvent polarity has been shown to be useful in examining many diverse analytical processes. It is based on the charge transfer absorption of 2,6-diphenyl-4-(2,4,6-triphenyl-N-pyridinio)phenolate (referred to as ET-30 in this paper). Unfortunately, use of the E_T(30) scale has been hindered by (a) the lack of a commercial source of the ET-30 dye and (b) the lack of an English language synthetic procedure. Here we discuss recent applications of the E_T(30) scale to analytical techniques, as well as a simplified procedure for the synthesis of ET-30.     

数学建模思想渗入大学数学课堂教学的试验研究

以高等数学课堂教学为例,通过科学试验的方法分析数学建模思想渗入大学数学课堂教学对学生学习的影响力。通过精心设计教学试验,采集大量试验数据进行建模分析,结果表明,数学建模思想渗入高等数学课堂教学会对学生的学习产生积极影响,值得推广并长期坚持。     

A combined crossed molecular beam and quasiclassical trajectory study of the Titan-relevant N(2D) + D2O reaction

Following a recent investigation on the N(²D) + H₂O reaction [Homayoon et al., J. Phys. Chem. Lett. 5, 3508 (2014)], we report on an experimental and theoretical study of the isotopologue N(²D) + D₂O reaction. Crossed molecular beam (CMB) experiments were conducted at a collision energy of 10.3 kcal mol^–1. Quasiclassical trajectory calculations were performed on a recent potential energy surface to derive the centre-of-mass functions necessary to simulate the CMB laboratory distributions. Excellent agreement was found. The importance of the channel leading to HON/DON was confirmed. The inclusion of this channel, in addition to that leading to the isomer HNO/DNO, can affect the models considering the coupling between nitrogen and oxygen chemistry in the upper atmosphere of Titan.     

Index Abstracts

Abstract

Calorimetric titrations have been performed in anhydrous acetonitrile at 25°C to give the complex stability constants (K _s) and the thermodynamic parameters (ΔGΔ, ΔHΔ and ΔSΔ) for the complexation of light lanthanoid(III) nitrates (La-Gd) with N-benzylaza-21-crown-7 3. Data analyses, assuming 1:1 stoichiometry, were successfully applied to all light lanthanoid-azacrown ether combinations employed. Using the present and previous data on 15- to 21- membered N-benzylazacrown ethers 1–3, the effect of ring size upon complexation behavior was discussed comparatively and globally from the thermodynamic point of view. The complexation behaviors are analyzed in terms of the size-fit concept, N-substituent coordination numbers, and lanthanoid's surface charge density. Thermodynamically the complexation of light lanthanoids with azacrown ethers is enthalpy-driven, while the cation selectivity is generally entropy-driven in acetonitrile.