CMT400

APPLICATIONS OF COMPUTER IN
CHEMISTRY

SABRINA M YAHAYA
FACULTY OF APPLIED SCIENCES
UiTM
 TOPIC 1-INTRODUCTION
• What is computer?
• Components of computer
• Types of Computer
• Computer Software: System and Application
Software
• Applications of Computers in Society
• Applications of Computer in Chemistry
• Glossary of terms
 What is a computer?
• Electronic device , operating under the control
of instructions that can accept data, process
that data, produce results and store the
results (information) for further use.
• Data – a collection of unprocessed items
including text, numbers, images and sounds
• Information – data that has been processed
 Advantages of using computers
• Speed – very fast speed
• Reliability – very dependable and reliable
• Consistency – always produce error-free and
same results
• Storage – can store very large amount of data
• Communication – can share or communicate
with another computer or user
 Disadvantages of using computers
• Health risks – injuries or disorder of hands, wrists, eyes , neck. Also
computer addiction
• Violation of privacy – personal records e.g medical, financial etc are
stored in a computer some. What if the records are not properly
protected
• Public safety – almost everyone is using computer i.e adults, teen
children around the whole –share video, music, photos, journals
and other personal info –do not disclose id nos, passwords or other
personal security details
• Impact on labour force – skills of millions of employees replaced by
computers
• Impact on environment– when computers are discarded in landfills,
they can release toxic materials e.g lead, mercury and flame
retardants
 Components of Computer
There are FIVE components in a computer
• Input device – hardware component that allows the entry of data or
instructions into a computer
• Output device- conveys information to one or more people
• System unit – a case that contains the electronic components of a
computer that are used to process data
• Storage device – records and retrieve to and from storage media
• Communication device – enables a computer to send and receive data ,
instructions and information to and from one or more computers.
Components of Computer
Input devices

Borhan/CMT400/Jul2010
 Input devices
• Keyboard –keys you press to enter data
• Mouse –pointer on screen to make selection
• Microphone -speak into the computer
• Scanner –convert printed material (text, pictures)
into a form computer can use..
• Web cam –digital video camera can create movies or
take pictures
Output devices
 Output devices
• Three commonly used devices:
– Printer –produce text, graphics
– Monitor –display text, graphic, video on screen
– Speakers –allows you to hear music, voice and other audi
(sounds)
 System Unit
• A case that contains the electronic components of a
computer that are used to process data :
• Circuitry of the system unit is connected to circuit
board known as mother board
• Two components of mother board
– CPU (central processing unit) or just processor
– Memory
 CPU/Memory
• CPU –electronic component that interprets and
carries out basic instructions that operate the
computer
• Memory - electronic component that store
instructions waiting to be executed and data needed
by those instructions. hat operate the computer
– Permanent
– Temporary
 Storage devices/media
• Computer keeps data, instructions and information
on storage media
• Examples:
– USB flash drive – hold about 4 billion characters (ave)
– Hard disks – 320 billion characters
– Optical disks – CD (650 million to 1 bill),
DVD (17 billion = 2 full length movies)
Blu-ray disc (100 bill charac)
– Memory cards-used in mobile devices such as digital
camera –transfer photos form memory card to comp or
printer
 Communication devices
– Modem –widely used
Communication occur over
– Cables
– Telephone lines
– Cellular radio networks
– Satellites and other transmission media
Some communication are wireless e.g satellites and cellular
radio networks i.e no physical lines or wires.
 Types of Computers
• Supercomputers
• Mainframe computers
• Minicomputers (also
known as mid-range
computers)
• Microcomputers
 Supercomputer
– the fastest, most powerful, most expensive; special high-
capacity computers used in very large corporations
– Process > one quadrillion instructions per second
– Weigh > 100 tons
– Store > 20,000 times the data and information of an
average desktop computer
– Applications: complex, sophisticated math calc, large scale
simulations; in medicine, aerospace, automotive design,
online banking, weather forecasting, nuclear energy
research and petroleum exploration
 Mainframe computer
– Large expensive powerful computer
– Handle hundreds or thousands of connected users
simultaneously
– Store very amt of data, instructions and information.
– Most corporation use mainframe for business activities
– Enterprises can bill million of customers, prepare payroll
for thousands of employees and manage thousands of
items in inventory
 Minicomputers
• Also known as mid-range computers
• These are refrigerator sized machines used in
medium sized companies or departments in large
companies
 Microcomputer
There are FOUR types of microcomputer

• Desktop

• Notebook or laptop

• Tablet PC

• Handheld
 Computer Software
• Series of related instructions that tells the computer what
tasks to perform and how to perform them. Also known as
program.
• A programmer – person who develops software or writes the instructions
that direct the computer to process data into information
• Complex programs require thousands to millions of instructions
• Programmers use programming language to create programs e.g C++,
Java, JavaScript, Visual C++ and Visual Basic.
• Programmer must make sure the program works properly so that
computer generates the desired results.
• Software often has a graphical user interface (GUI) . Use interacts with
software using text, graphics and visual images such as icons.
• 2 types of sofwares: system and application
 System Software
• Programs that control the operations of the computer and its
devices
• Two types
– Operating system (OS)
– Utility programs
• Operating system – a set of programs that coordinate
computer resources, provide an interface between users and
the computer and run applications.
 Functions of an Operating
system(OS)
• Start and shut down computer
• Provides a user interface (2 types)
– GUI (graphical user interface)
– Command-line interface
• Manage programs
• Manage memory
• Coordinate tasks
• Configure devices
• Establish internet connection
• Monitors performance
• Administers security
Another feature of OS is single user/single tasking, single user/multitasking, multiuse
or multiprocessing
 Managing programs
• Single user/single tasking OS
– Allows one user to run one program at a time e.g if you are working on a
spreadsheet program and want to check email , you have to quit the
spreadsheet program.
• Single user/multitasking
– Single user work on two or more programs e.g you can run both
spreadsheet and email concurrently. You do not need to quit the
spreadsheet program to check email
– When running multiple programs concurrently, one program is in
foreground (the active program), and the others are in the
background.
• Multiuser OS – allows two or more users to run programs simultaneously.
Networks, servers, mainframes and supercomputers allow hundreds to thousands
of users to connect at the same time or multiprocessing
 Managing programs
• Multiuser OS – allows two or more users to run programs
simultaneously. Networks, servers, mainframes and supercomputers
allow hundreds to thousands of users to connect at the same time
• Multiprocessing OS – supports two or more processors running
programs at the same time

• A computer with separate processors also serve as a fault-tolerant computer. A

fault-tolerant computer continues to operate when one of its components fail
ensuring that no data is lost. They have duplicate components i.e processors,
memory and disk drives. If one fails it switches to the other .
• Examples: Airline reservation system, ATM (automated teller machines) and
communication networks use fault-tolerant computers
 Categories of Operating Systems
• Stand-alone – works on desktop, notebook or mobile
computing device
• Server OS – an OS that is designed specifically to support a
network
• Embedded – OS that are used for handheld or mobile devices
and many consumer electronics e.g. smart phones, cable and
satellite TV boxes, video games systems . The OS is
permanently stored on ROM or read-only memory chips
 Examples of Operating Systems
Stand-alone

• Windows (3.x, NT3.1, 95, NT, 98, Millenium, 2000, XP, Vista, 7)
• Mac OS & Mac OS X – multitasking OS run on Apple
computers
• UNIX- multitasking OS developed in 1970’s
• LINUX – one version of UNIX an open source software i.e no
restriction from copyright holder regarding modification and
redistribution of the software
 Examples of Operating Systems
Server OS

• Windows Server (2003, 2008)

• UNIX – many Web servers use UNIX as their OS. Some
computer professionals call UNIX as multipurpose OS because
it is both a stand alone and server
• LINUX – also a multipurpose OS
• Solaris – aversion of UNIX developed by Sun Microsystems
specifically for e-commerce applications
• NetWare – designed for client/server networks
 Examples of Operating Systems
Embedded

• Windows Embedded CE
– Digital cameras, ATM, portable media players, fuel pumps, navigation
devices, ticket machines etc
• Windows Mobile
– Smart phones, PDA (Personal Digital assistant) etc
• Palm OS
– Smart phones and PDAs
 Examples of Operating Systems
Embedded

• iPhone
– OS developed by Apple for iPhone and iPod touch
• Blackberry
– Runs on handheld devices supplied by RIM (Research in Motion)
• Google Android
– Designed by Google for mobile devices
• Embedded Linux
– Smart phones, PDAs, portable media players etc
• Symbian OS
– Open source multitasking OS for smart phones
 System Software: Utility Programs
• Sys software that allows user to perform maintenance-type
tasks, usually related to managing a computer, its devices or
its programs.
• Functions provided by Utility programs
– Managing files
– Searching for files
– Viewing images
– Uninstalling programs
– Cleaning up disks
– Defragmenting disks
– Backing-up file and disks
– Setting up screen savers
 System Software: Utility Programs
• Functions provided by Utility programs
– Securing a computer from unauthorized acces
– Protection against viruses
– Removing spyware and adware
– Filtering internet content
– Compressing files
– Playing media files
– Burning optical disks
– Recover deleted files?
 Application Software
• Consists of programs designed to make users more productive
and assist them with personal tasks
• Four categories of application softwares
– Business – to make business activities more efficient
– Graphics and multimedia – to assist with graphics and multimedia
projects
– Home/personal/educational – to support home, personal and
educational tasks
– Communications – to facilitate communications
Application Software- Examples
– Business
• Word processing
• Spreadsheet
• Database
• Presentation
• Notetaking
• Project management etc
– Graphics and multimedia
• Computer aided design (CAD)
• Desktop publishing (for Professional)
• Paint/Image editing (for Professional)
• Multimedia authoring
• Web page authoring
Application Software- Examples
– Home/personal/educational
• Desktop publishing (personal use)
• Paint/image editing (for Professional)
• Home design/landscaping
• Clip Art/Image gallery
• Personal finance
– Communications
• Web browser
• E-mail
• Instant messaging
• Chat room
• Blogging
• Video conferencing etc
 4 Common types of software
(MS Office)
App. Software Program Name File extensions**

Word processing Word .doc, .docx

(or word processor) (document files)
Spreadsheet Excel .xls, xlsx
(worksheet files)
Database Access .mdb, accdb
(database files)
Presentation Power point .ppt, .pptx
(presentation files)

**Newer version i.e MS Office 2007 has file extension ending with x
 Application of Computers in
Society
• Education
• Finance
• Government
• Healthcare
• Science
• Publishing
• Travel
• Manufacturing
 Education
• Education – students use computers and software to
assist with learning or take distance learning
• Education –process of acquiring knowledge. Traditional model
people learn from other people i.e. parents, teachers,
employers
• Books, manuals as learning tools
• Now schools equipped with computers
• Delivery of education through distance learning
• Some classes are blended; part of learning in classes and the
other part in Web
 Finance
• Finance – for online banking and online
investing
• Companies manage their finances
• Balance check books, paybills, track personal income and expenses
• Manage investments
• Evaluate financial plans
• Online investing – buy and sell stocks and bonds
• Now online banking –users access account balances, pay bills etc
 Government
• Government offices have web sites to provide
citizens with up-to date information and government
employees use computers as part of their daily
routines
• Many departments have their own websites
providing varieties of services and information
• Access government websites to file income tax, apply
for permits, university application
 Healthcare
• Health care – to maintain patient records, monitor
patients, assists with medical tests and research,
correspond with patients, file insurance, provide
greater precision during operations
• Long distance health care
– Telemedicine
– Telesurgery (remote surgery)
 Science
• All branches of science from biology to astronomy to
meteorology use computers to assist with collecting,
analyzing and modeling data and communicate with
colleagues around the world
• Neural network –system that attempts to imitate behaviour of
human brain
• Camera pill – small camera swallowed by patient, take
pictures inside body to detect cancer and abnormalities
 Publishing
• Publishers use computers to assist in designing pages
and make the contents of their work available online
• Making works available to public. These works
include books, magazines, newspapers, music, film
and video
 Travel
• Travel – many vehicles use some type of online
navigation system to help people more quickly and
safely..
• Order airline tickets on the web
• Use navigation system e.g. GPS
• Check and print directions of a map from the web
 Application of Computers in
Chemistry
Massive computer power is fundamental in
tackling grand challenges of science.
Supercomputers can create simulations that
shed light on aerodynamics, protein structure
and chemical mysteries”
Business Week June 7, 2004
 Application of Computers in
Chemistry
In this course:
• Excel – calculate/graph/interactive
• Access –manage database
• Visual basic (VB) – design simple application
• ChemDraw –drawing structures
• Chem3D – calculate molecular properties