Interspecies scaling of urinary excretory amounts of nine drugs belonging to different therapeutic areas with diverse chemical structures – accurate prediction of the human urinary excretory amounts

Xenobiotica ◽  
2016 ◽  
Vol 47 (2) ◽  
pp. 112-118 ◽  
Author(s):  
Ravi Kanth Bhamidipati ◽  
Ramesh Mullangi ◽  
Nuggehally R. Srinivas
Keyword(s):  
Accurate Prediction ◽  
Interspecies Scaling ◽  
Chemical Structures

Chemical structure of diamond-like carbon thin films

1990 ◽  
Vol 48 (4) ◽  
pp. 710-711
Author(s):  
N.-H. Cho ◽  
K.M. Krishnan ◽  
D.B. Bogy
Keyword(s):  
Electrical Resistivity ◽  
Chemical Structure ◽  
Diamond Like Carbon ◽  
Chemical Structures ◽  
Sputtering Power ◽  
Data Aquisition ◽  
Equilibrium Phases ◽  
Electron Energy Loss ◽  
Power Densities ◽  
Preparation Techniques

Diamond-like carbon (DLC) films have attracted much attention due to their useful properties and applications. These properties are quite variable depending on film preparation techniques and conditions, DLC is a metastable state formed from highly non-equilibrium phases during the condensation of ionized particles. The nature of the films is therefore strongly dependent on their particular chemical structures. In this study, electron energy loss spectroscopy (EELS) was used to investigate how the chemical bonding configurations of DLC films vary as a function of sputtering power densities. The electrical resistivity of the films was determined, and related to their chemical structure.DLC films with a thickness of about 300Å were prepared at 0.1, 1.1, 2.1, and 10.0 watts/cm2, respectively, on NaCl substrates by d.c. magnetron sputtering. EEL spectra were obtained from diamond, graphite, and the films using a JEOL 200 CX electron microscope operating at 200 kV. A Gatan parallel EEL spectrometer and a Kevex data aquisition system were used to analyze the energy distribution of transmitted electrons. The electrical resistivity of the films was measured by the four point probe method.

Chemical Structures and their Properties of Wood Components

2013 ◽  
Vol 67 (10) ◽  
pp. 1131-1136
Author(s):  
Toshiyuki Takano
Keyword(s):  
Chemical Structures

Combining First-Principles and Data Modeling for the Accurate Prediction of the Refractive Index of Organic Polymers

2017 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Chong Cheng ◽  
Johannes Hachmann
Keyword(s):  
First Principles ◽  
Data Modeling ◽  
Accurate Prediction ◽  
Index Of Refraction ◽  
Structure Theory ◽  
Organic Polymers ◽  
Number Density ◽  
Lorenz Equation ◽  
In Silico Studies ◽  
Wide Range

Organic materials with a high index of refraction (RI) are attracting considerable interest due to their potential application in optic and optoelectronic devices. However, most of these applications require an RI value of 1.7 or larger, while typical carbon-based polymers only exhibit values in the range of 1.3–1.5. This paper introduces an efficient computational protocol for the accurate prediction of RI values in polymers to facilitate in silico studies that an guide the discovery and design of next-generation high-RI materials. Our protocol is based on the Lorentz-Lorenz equation and is parametrized by the polarizability and number density values of a given candidate compound. In the proposed scheme, we compute the former using first-principles electronic structure theory and the latter using an approximation based on van der Waals volumes. The critical parameter in the number density approximation is the packing fraction of the bulk polymer, for which we have devised a machine learning model. We demonstrate the performance of the proposed RI protocol by testing its predictions against the experimentally known RI values of 112 optical polymers. Our approach to combine first-principles and data modeling emerges as both a successful and highly economical path to determining the RI values for a wide range of organic polymers.

Unzipping Natural Products: Improved Natural Product Structure Predictions by Ensemble Modeling and Fingerprint Matching

2018 ◽  
Author(s):  
William A. Shirley ◽  
Brian P. Kelley ◽  
Yohann Potier ◽  
John H. Koschwanez ◽  
Robert Bruccoleri ◽  
...  
Keyword(s):  
Natural Products ◽  
Open Source ◽  
Natural Product ◽  
Gene Cluster ◽  
Public Domain ◽  
Product Structure ◽  
Fingerprint Matching ◽  
Ensemble Modeling ◽  
Chemical Structures ◽  
Source Gene

This pre-print explores ensemble modeling of natural product targets to match chemical structures to precursors found in large open-source gene cluster repository antiSMASH. Commentary on method, effectiveness, and limitations are enclosed. All structures are public domain molecules and have been reviewed for release.

Change of quality indexes of premixes in the storage process

2020 ◽  
pp. 105-112
Author(s):  
Oksana Bitlian ◽  
Oksana Kravchenko ◽  
Tetiana Kodak ◽  
Andrii Onyshchenko ◽  
Tetiana Konks
Keyword(s):  
Raw Materials ◽  
Storage Process ◽  
Important Place ◽  
Inappropriate Use ◽  
Chemical Structures ◽  
Copper Zinc ◽  
Qualitative Responses ◽  
Chelating Compounds ◽  
Quality Indexes

The analysis of literature sources shows that the type and material from which the packaging is made has an important place in the system of factors which influence on the storage of feed products and also prevents reducing the quality of raw materials and finished products. Therefore, the purpose of our research is the technological justification of changing the quality indexes of premix samples with salts of trace elements of different chemical nature in the process of storage. For the solution of the tasks, common zootechnical and statistical methods of the research were used. The use of premixes in feeding pigs is based on the fact that they should be used taking into account the biogeochemical properties of the region for which they are calculated. Foods depending on regional properties have a special biochemical composition and excess or lack of individual substances should be offset by the composition of premix. Ignoring this provision necessarily leads to the inappropriate use of BAR, the misbalance of the diet in relation to the physiological needs and inefficiency of the industry. In turn, it requires the purchase and conservation of products for the period of use. Various chemical structures and structures of BAR during the storage process react differently and change qualitative indexes, which leads to a decrease in the productive activity of active substances. It was determined that the humidity of premixes varied within the limits of 12.0-13.0 %, which exceeded the normative, but was not critical, the highest acidity had premix with sulfuric acid salts (6.9 units), the least - premix with lysates (5.7 unit). According to the results of the study, positive qualitative responses were found for the presence of vitamins A, D and B2, macro- and micronutrients: potassium, magnesium, copper, zinc, cobalt, iodine. The above facts of changes in the properties of premixes in the process of storage must be taken into account when providing technological bases for feeding pigs in order to obtain high gains and the quality of manufactured products. Key words: premix, micro-and macro elements, combined fodders, fodder mixes, chelating compounds, feeding, using, pigs' livestock.

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