Year: 2016 | Month: December | Volume 3 | Issue 2
Application of Information Science and Technology in Chemical Research
Bidyut Kumar Santra
DOI:10.5958/2454-9533.2016.00011.9
Abstract :
Information science and technology plays a very important role for the current chemical researchactivities. It has mainly two types of applications of which one is the computer connected advanced instruments for data collection and the other one is the software applications for modelling, molecular design, data searching and data analysis. Besides, theoretical chemists use computer programmes to calculate the structural properties of molecule such as quantum mechanics, molecular mechanics, simulation and conformational analysis. Chemical informatics used to solve chemical problems, management of data processing, information storage and searching of structures etc. Chemical Abstracts Service and ChemSpider are used as the source for chemical information. Cambridge Crystallographic Data Centre is providing all the structural information. Chemical drawing programmes such as ChemDraw, ChemSketch, WinPLT, MarvinSketch etc. are used for this purpose. Chemical informatics is widely used for molecular design and visualization and some of the programmes are Chemis3D, Chemissian, ChemWriter, IMol, Jmol, GIF Creator etc. Chemistry research work
depends on e analytic computer based instruments such as NMR, IR, UV, Mass Spectroscopy etc. along with their respective chemical software such as ACD/NMR Predictors, ACD/NMR Workbook Suite, ACD/Structure Elucidator Suite, SpinWorks, Perch NMR Softwar, ACD/Spectrus Processor etc. Crystal structure determination is important for chemists and few crystallographic Software are Abscyl, Absen, Absorb Absorb-7 and Absorb-GUI, Dajust, Dash etc. The research activities are increasing in the fields of Cheminformatics
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