Fourier Transform

and its applications

 Fourier Transforms are used in
• X-ray diffraction
• Electron microscopy (and diffraction)
• NMR spectroscopy
• IR spectroscopy
• Fluorescence spectroscopy
• Image processing
• etc. etc. etc. etc.
 Fourier Transforms
• Different representation of a function
– time vs. frequency
– position (meters) vs. inverse wavelength

• In our case:
– electron density vs. diffraction pattern
 What is a Fourier transform?
• A function can be described by a summation
of waves with different amplitudes and
phases.
 Fourier Transform

H ( f ) =  h(t ) exp2ift dt
−

h(t ) =  H ( f ) exp− 2ift df
−

If h(t) is real: H (− f ) = H ( f )
*
 Discrete Fourier Transforms
• Function sampled at N discrete points
– sampling at evenly spaced intervals
– Fourier transform estimated at discrete values:
hn = h(n ) N N n
n=− ,..., fn =
n = ..., −3,−2,−1,0,1,2,3,... 2 2 N

– e.g. Images
• Almost the same symmetry properties as the
continuous Fourier transform
 DFT formulas
 N −1
H ( f n ) =  h(t ) exp2if nt dt   hk exp2if nt n 
− k =0
N −1
=  hk exp2ikn / N 
k =0

N −1
H n   hk exp2ikn / N  H ( f n )  H n
k =0

N −1
1
hk = H n exp− 2ikn / N 
N n =0
Examples
Properties of Fourier Transforms
• Convolution Theorem
• Correlation Theorem
• Wiener-Khinchin Theorem (autocorrelation)
• Parseval’s Theorem
 Convolution
As a mathematical formula:

Convolutions are commutative:

Convolution illustrated
Convolution illustrated

 =
Convolution illustrated
 Convolution Theorem

•The Fourier transform of a convolution is the product of

the Fourier transforms
•The Fourier transform of a product is the convolution of
the Fourier transforms
 Special Convolutions

Convolution with a Gauss function

Gauss function:

Fourier transform of a Gauss function:

 The Temperature Factor
 sin  
2  B  2 sin  
2

T (iso) = exp − B 2  = exp −   

    4    
 B  1 2 
= exp −   
 4  d  

B = 8  u 2 2
Convolution with a delta function
The delta function:

The Fourier Transform of a delta function

• Structure factor:
n
F ( S ) =  f j exp[ 2ir j  S ]
j =1
Correlation Theorem
 Autocorrelation

C ( g , g )  G ( f )G ( f ) *

2
C ( g , g ) = G( f )
Calculation of the electron density

F ( S ) =  f j exp 2ir j  S 
j

F (S) =   (r ) exp2ir
cell
j 
 S dv

x,y and z are fractional coordinates in the unit cell

0<x<1
Calculation of the electron density
F (S) =   (r ) exp2ir
cell
j 
 S dv

dv = V  dxdydz

= hx + kl + yz
r  S = (a  x + b  y + c  z )  S = a  S  x + b  S  y + c  S  z

1 1 1
F (hkl) = V     ( xyz) exp2i(hx + ky + lz)dxdydz
x =0 y =0 z =0
Calculation of the electron density
1 1 1
F (hkl) = V     ( xyz) exp2i(hx + ky + lz)dxdydz
x =0 y =0 z =0

This describes F(S), but we want the electron density

We need Fourier transformation!!!!!
F(hkl) is the Fourier transform of the electron density

But the reverse is also true:

1
 ( xyz) =  F (hkl) exp− 2i(hx + ky + lz)
V h k l
 Suggested reading
• http://www.yorvic.york.ac.uk/~cowtan/fouri
er/fourier.html and links therein
• http://www.bfsc.leidenuniv.nl/ for the
lecture notes