A Simple Algorithm for Unique Representation of Chemical Structures—Cyclic/Acyclic Functionalized Achiral Molecules.

ChemInform ◽  
2006 ◽  
Vol 37 (16) ◽  
Author(s):  
Yenamandra S. Prabhakar ◽  
Krishnan Balasubramanian
Keyword(s):  
Simple Algorithm ◽  
Unique Representation ◽  
Chemical Structures

scholarly journals Computation of Edge Resolvability of Benzenoid Tripod Structure

2021 ◽  
Vol 2021 ◽  
pp. 1-8
Author(s):  
Ali Ahmad ◽  
Sadia Husain ◽  
Muhammad Azeem ◽  
Kashif Elahi ◽  
M. K. Siddiqui
Keyword(s):  
Fault Tolerant ◽  
Pharmaceutical Research ◽  
Chemical Compounds ◽  
Metric Dimension ◽  
Resolving Set ◽  
Unique Representation ◽  
Chemical Structures ◽  
Distance Vector

In chemistry, graphs are commonly used to show the structure of chemical compounds, with nodes and edges representing the atom and bond types, respectively. Edge resolving set λ e is an ordered subset of nodes of a graph C , in which each edge of C is distinctively determined by its distance vector to the nodes in λ . The cardinality of a minimum edge resolving set is called the edge metric dimension of C . An edge resolving set L e , f of C is fault-tolerant if λ e , f ∖ b is also an edge resolving set, for every b in λ e , f . Resolving set allows obtaining a unique representation for chemical structures. In particular, they were used in pharmaceutical research for discovering patterns common to a variety of drugs. In this paper, we determine the exact edge metric and fault-tolerant edge metric dimension of benzenoid tripod structure and proved that both parameters are constant.

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

A Simple Algorithm for Despiking Raman Spectra

2018 ◽  
Author(s):  
Darren Whitaker ◽  
Kevin Hayes
Keyword(s):  
Moving Average ◽  
Simple Algorithm ◽  
Mathematical Concepts ◽  
Charge Coupled Device ◽  
Analytical Technique ◽  
Minimal Sample ◽  
Minimal Distortion ◽  
Molecular Specificity ◽  
Ccd Detectors ◽  
Average Filter

Raman Spectroscopy is a widely used analytical technique, favoured when molecular specificity with minimal sample preparation is required.<br>The majority of Raman instruments use charge-coupled device (CCD) detectors, these are susceptible to cosmic rays and as such multiple spurious spikes can occur in the measurement. These spikes are problematic as they may hinder subsequent analysis, particularly if multivariate data analysis is required. In this work we present a new algorithm to remove these spikes from spectra after acquisition. Specifically we use calculation of modified <i>Z</i> scores to locate spikes followed by a simple moving average filter to remove them. The algorithm is very simple and its execution is essentially instantaneous, resulting in spike-free spectra with minimal distortion of actual Raman data. The presented algorithm represents an improvement on existing spike removal methods by utilising simple, easy to understand mathematical concepts, making it ideal for experts and non-experts alike. <br>

A Simple Algorithm for Despiking Raman Spectra

2018 ◽  
Author(s):  
Darren Whitaker ◽  
Kevin Hayes
Keyword(s):  
Moving Average ◽  
Simple Algorithm ◽  
Mathematical Concepts ◽  
Charge Coupled Device ◽  
Analytical Technique ◽  
Minimal Sample ◽  
Minimal Distortion ◽  
Molecular Specificity ◽  
Ccd Detectors ◽  
Average Filter

Raman Spectroscopy is a widely used analytical technique, favoured when molecular specificity with minimal sample preparation is required.<br>The majority of Raman instruments use charge-coupled device (CCD) detectors, these are susceptible to cosmic rays and as such multiple spurious spikes can occur in the measurement. These spikes are problematic as they may hinder subsequent analysis, particularly if multivariate data analysis is required. In this work we present a new algorithm to remove these spikes from spectra after acquisition. Specifically we use calculation of modified <i>Z</i> scores to locate spikes followed by a simple moving average filter to remove them. The algorithm is very simple and its execution is essentially instantaneous, resulting in spike-free spectra with minimal distortion of actual Raman data. The presented algorithm represents an improvement on existing spike removal methods by utilising simple, easy to understand mathematical concepts, making it ideal for experts and non-experts alike. <br>

A Simple Algorithm for Despiking Raman Spectra

2018 ◽  
Author(s):  
Darren Whitaker ◽  
Kevin Hayes
Keyword(s):  
Moving Average ◽  
Simple Algorithm ◽  
Mathematical Concepts ◽  
Charge Coupled Device ◽  
Analytical Technique ◽  
Minimal Sample ◽  
Minimal Distortion ◽  
Molecular Specificity ◽  
Ccd Detectors ◽  
Average Filter

Raman Spectroscopy is a widely used analytical technique, favoured when molecular specificity with minimal sample preparation is required.<br>The majority of Raman instruments use charge-coupled device (CCD) detectors, these are susceptible to cosmic rays and as such multiple spurious spikes can occur in the measurement. These spikes are problematic as they may hinder subsequent analysis, particularly if multivariate data analysis is required. In this work we present a new algorithm to remove these spikes from spectra after acquisition. Specifically we use calculation of modified <i>Z</i> scores to locate spikes followed by a simple moving average filter to remove them. The algorithm is very simple and its execution is essentially instantaneous, resulting in spike-free spectra with minimal distortion of actual Raman data. The presented algorithm represents an improvement on existing spike removal methods by utilising simple, easy to understand mathematical concepts, making it ideal for experts and non-experts alike. <br>

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.

‘Who is Sir Curtis Seretse?’: A Re evaluation of Black Representation in Sixties British Television

2014 ◽  
Vol 7 (3) ◽  
Author(s):  
Michael Ahmed
Keyword(s):  
The Other ◽  
Prime Time ◽  
Black Representation ◽  
Unique Representation ◽  
Prime Ministers ◽  
Highly Educated ◽  
Crime Dramas ◽  
The Media ◽  
The 1960S ◽  
Head Of Department

This paper re-evaluates the significance of Sir Curtis Seretse, a black character from the 1960s television series Department S (ITV 1969-70) which has largely been ignored. While earlier critical and academic discourse of Department S has primarily centred on the flamboyant Jason King, the importance of Seretse’s character has been overlooked. Seretse, as the head of Department S, is in a position of authority and power over the other (white) characters of the show. Furthermore, he represents a highly educated character that converses on equal terms with Prime Ministers and Presidents, a unique representation of a black character on British television at that time. Seretse’s appearance on prime time television, at a period when black performers in the media were invariably confined to little more than token characters, is therefore worthy of further attention. This paper examines how Seretse represents a different type of black character not previously seen on British television, when compared to the representations of racial problems on other television crime dramas.

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