Programming Fundamentals Using C

Application of Computer in Chemistry
SSC 3533
Prof. Mohamed Noor Hasan

Dr. Hasmerya Maarof
Department of Chemistry
Outline
•  Fields of applica:on
•  Examples
•  Types of computer
•  Programming languages
2
Introduction
Computer plays a very important role in every
aspects of our lives, including chemistry
Two types of applica:ons:

•  Interfacing: A computer is connected to an
instrument for data collec:on
•  SoFware applica:ons: Data analysis,
simula:on, structural searching, modelling,
drug design, etc.
Fields of Application
Computa.onal Chemistry
Chemometrics
Chemoinforma.cs
Computational Chemistry
•  A branch of chemistry that uses the results of

theore:cal chemistry incorporated into efficient
computer programs to calculate the structures and
proper:es of molecules and solids, applying these
programs to real chemical problems.
•  Computa:onal chemistry -‐ when a mathema:cal
method is well developed and can be implemented on
a computer
•  Examples: quantum mechanics, molecular mechanics,
simula:on, minimisa:on, conforma:onal analysis.
Chemometrics
•  The science of rela:ng measurements made on a
chemical system or process to the state of the
system via applica:on of mathema:cal or sta:s:cal
methods.
•  The chemical discipline that uses mathema:cal and
sta:s:cal methods to design or select op:mal
measurement procedures and experiments, and to
provide maximum relevant chemical informa:on by
analyzing chemical data
•  Examples: experimental design, calibra:on, signal
processing, paNern recogni:on.
Chemometrics and other diciplines
Organic
Statistics Chemistry
Biology
Analytical
Computing CHEMOMETRICS Industry
Chemistry
Food
Enginering Theoretical and

Physical Chemistry
Chemoinformatics
•  The applica:on of informa:cs methods to solve

chemical problems
•  The applica:on of informa:cs to the management
and processing of data, informa:on and knowledge
in chemistry
•  Examples: Storage and searching of chemical
structures, Quan:ta:ve Structure-‐Ac:vity
Rela:onships (QSAR), Structure elucida:on, Drug
design
What is ChemInformatics?
Mathema:cs Chemistry
Informa:cs Sta:s:cs
From Data to Knowledge
KNOW- Abstraction
LEDGE
INFORMATION Context
Measurements
DATA
Calculations
Data Processing
Signals received from an

instrument or experiment
are processed to become
data and information
•  Noise reduc:on
•  Calibra:on
•  Display
Simulation
•  Simula:on of
chemical processes
•  Study factors
affec:ng processes
•  Determine
Caption of Virtual Chemistry Lab software
important factors
Optimization of Experiments
•  Design of
experiments
•  Study factors
affec:ng the
experiments
•  Establish op:mum
condi:ons
Handling of chemical Structures
O l  Represent chemical

N
NH structures with
N
N NH2
computer
HO
O l  Establish database

H H
H
OH H
H for searching of
structures
l  Use linear nota:on,
fragment code,
connec:on table.
Molecular Modeling
•  Develop 3-‐D model

of structures
•  Op:mize structures
•  Study reac:ons
through simula:ons
•  Calculate physical
proper:es
Structure Elucidation
765
100
OH
N
NH
O
O
50 807
N
747
O
705
O N O
HO O
O O 676 723
604
265 353 395 455 513 538 636
0
260 310 360 410 460 510 560 610 660 710 760 810
(nist_m sm s) V inc ristine
Caption from Chemspider
à  Complex MS data interpretations only possible with software

à  MS data obtained by hyphenated techniques (GC-MS, LC-MS)
à  Mass spectral database search and structure search routinely are used
à  Mass spectrometers deliver multidimensional data
Structure search
http://chemspider.com
Pattern Recognition
l  Identify pattern in

complex chemical data
l  Make classification
based on information
l  Examples:
l  Identify source of
pollution
l  Classification of chemical
substances according to
biological activities
General Features of Computer
•  Able to perform opera:ons very fast

•  Very low error rate
•  Ability to process various types of informa:on
– not only numerical quan::es
•  Ability to store programs and data
Types of Computer
•  Personal Computer (PC)

•  Macintosh
•  Worksta:on
•  Mini Computer
•  Mainframe
•  Supercomputer
•  Cluster
Operating System
•  Windows
•  Opera:ng system based on graphical user
interface GUI on PC
•  Windows 95, Win 98, Win 2000, Windows
XP, Vista, Windows 7
•  hNp://windows.microsoF.com
Operating System
•  Unix
•  A mul:-‐user, mul:tasking opera:ng system
•  Developed in Bell Labs in early 1970s
•  Used in worksta:ons, eg Solaris, AIX
•  Can also be used in PC

Operating System
•  Linux
•  Free unix
•  Originally developed by
Linus Torvalds, 1991
•  Red Hat, Fedora, Slackware,
Debian, Ubuntu
•  hNp://www.linux.org
Operating System
•  Mac-‐OS
•  Opera:ng system on a macintosh
•  Easy to use, very user friendly
•  (hNp://www.apple.com/macosx/)
Programming Language
•  Allows a user to communicate (give

instruc:ons) to the computer
•  A person who wants to develop a computer
applica:on must know at least one
programming language
•  Example programming languages: BASIC,
Visual Basic, Fortran, Pascal, C, C#, Java, PHP,
Python

Programming Fundamentals Using C

Uploaded by

Programming Fundamentals Using C

Uploaded by

Application of Computer in Chemistry

Prof. Mohamed Noor Hasan

Two types of applica:ons:

•  A branch of chemistry that uses the results of

Enginering Theoretical and

•  The applica:on of informa:cs methods to solve

Signals received from an

O l  Represent chemical

O l  Establish database

•  Develop 3-‐D model

à  Complex MS data interpretations only possible with software

l  Identify pattern in

•  Able to perform opera:ons very fast

•  Personal Computer (PC)

•  Allows a user to communicate (give

You might also like

Programming Fundamentals Using C

Uploaded by

Programming Fundamentals Using C

Uploaded by

Application of Computer in Chemistry

Prof. Mohamed Noor Hasan

Two types of applica:ons:

• A branch of chemistry that uses the results of

Enginering Theoretical and

• The applica:on of informa:cs methods to solve

Signals received from an

O l Represent chemical

O l Establish database

• Develop 3-­‐D model

à Complex MS data interpretations only possible with software

l Identify pattern in

• Able to perform opera:ons very fast

• Personal Computer (PC)

• Allows a user to communicate (give

You might also like

•  A branch of chemistry that uses the results of

•  The applica:on of informa:cs methods to solve

O l  Represent chemical

O l  Establish database

•  Develop 3-‐D model

à  Complex MS data interpretations only possible with software

l  Identify pattern in

•  Able to perform opera:ons very fast

•  Personal Computer (PC)

•  Allows a user to communicate (give