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An Overview of The Applications of Computers in Chemistry

The document provides an overview of the applications of computers in chemistry, highlighting two main types: interfacing for data collection and software applications for data analysis and modeling. Key fields of application include computational chemistry, chemometrics, and chemoinformatics, each utilizing computers for various chemical processes and data management. Additionally, it discusses the types of computers, operating systems, and programming languages relevant to these applications.

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Ibnul Hassan Mahim
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23 views16 pages

An Overview of The Applications of Computers in Chemistry

The document provides an overview of the applications of computers in chemistry, highlighting two main types: interfacing for data collection and software applications for data analysis and modeling. Key fields of application include computational chemistry, chemometrics, and chemoinformatics, each utilizing computers for various chemical processes and data management. Additionally, it discusses the types of computers, operating systems, and programming languages relevant to these applications.

Uploaded by

Ibnul Hassan Mahim
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as PDF, TXT or read online on Scribd
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An overview of the applications of

computers in chemistry
Ahmad Aqel Ifseisi
Associate professor of Analytical Chemistry
College of Science, Department of Chemistry
King Saud University
P.O. Box 2455 Riyadh 11451 Saudi Arabia
Building: 05, Office: 2A/149 & AA/53
Tel. 014674198, Fax: 014675992
Web site: http://fac.ksu.edu.sa/aifseisi
E-mail: [email protected]
[email protected]
Applications of Computers

Computer plays a very important role in every aspects of our lives, including chemistry.
Applications of Computers in Chemistry

Two types of applications:

• Interfacing:
A computer is connected to an instrument for data collection
and control the system.

• Software applications:
Data analysis, simulation, structural searching, modelling,
drug design, etc.
General Features of Computer

• Able to perform operations very fast.

• Very low error rate.

• Ability to process various types of information – not


only numerical quantities.

• Ability to store programs and data.


Fields of Application

• Computational Chemistry

• Chemometrics

• Chemoinformatics
Computational Chemistry
• A branch of chemistry that uses the results of theoretical chemistry
incorporated into efficient computer programs to calculate the structures
and properties of molecules and solids, applying these programs to real
chemical problems.

• Computational Chemistry – when a mathematical method is well


developed and can be implemented on a computer.

• Examples:
-Quantum mechanics,
-Molecular mechanics,
-Simulation,
-Minimisation,
-Conformational analysis.
Chemometrics
• The science of relating measurements made on a chemical system or
process to the state of the system via application of mathematical or
statistical methods.

• The chemical discipline that uses mathematical and statistical methods to


design or select optimal measurement procedures and experiments, and to
provide maximum relevant chemical information by analyzing chemical
data.

• Examples:
-Experimental design,
-Calibration,
-Signal processing,
-Pattern recognition.
Chemometrics and other disciplines

Statistics
Drugs
Food
Organic Analytical
chemistry chemistry Environment
Biology
Chemometrics Industry

Physical
Computing
chemistry

Engineering
Chemoinformatics

• The application of informatics methods to solve chemical problems.

• The application of informatics to the management and processing of


data, information and knowledge in chemistry.

• Examples:
-Storage and searching of chemical structures,
-Quantitative Structure-Activity Relationships (QSAR),
-Structure elucidation,
-Drug design.
Informatics

Statistics Mathematics

Chemistry
From Data to Knowledge

Abstraction
Knowledge

Information Context

Data Measurements
Calculations
Types of Computer
Classes by purpose
-Microcomputers (personal computers)
-Minicomputers (mid-range computers)
-Mainframe computers
-Supercomputers
Classes by function
-Servers
-Workstations
-Information appliances
-Embedded computers
Classes by usage
-Public computer
-Personal computer
-Shared computer
-Display computer
Classes by generation of technology
-1st generation computers (1940-1955): Vacuum Tubes
-2nd generation computers (1956-1963): Discrete Transistors
-3rd generation computers (1964-1970): Integrated Circuits (ICs)
-4th generation computers(1971-present): Microprocessors
Operating Systems
Windows
• Operating system based on graphical user interface GUI on PC.
• Windows 95, Win 98, Win 2000, Windows XP, Vista, Windows 7, Windows 10.

Unix
• A multiuser, multi-tasking operating system.
• Developed in Bell Labs in early 1970s.
• Used in workstations, e.g., Solaris, AIX.
• Can also be used in PC.

Linux
• Free UNIX.
• Originally developed by Linus Torvalds, 1991.
• Red Hat, Fedora, Slackware, Debian, Ubuntu.

Mac-OS
• Operating system on a macintosh.
• Easy to use, very user friendly.
Programming Languages

Allows a user to communicate (give instructions) to the


computer

A person who wants to develop a computer application must


know at least one programming language.

Example programming languages:


BASIC, Visual Basic, Fortran, Pascal, C, C#, C++, Java,
PHP, Python.
Chemistry in Computers
Basically, chemistry and chemical compounds and elements are used in hardware.

Solder

Transistors
CRT LCD LED Chips
Monitors
Capacitors

Batteries
Insulating sheets

Cables

Integrated circuits (IC)

Resistors

Printed circuit
Cases
Optical fibers boards
Light-emitting diodes (LED)

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