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You are on page 1of 16

(FTIR)

+Principles of the Fourier Transform Spectroscopy

+FTIR Spectrometer

Mostly based on:

Introductory Fourier Transform Spectroscopy

Robert John Bell

&

Michelson Interferometer

( ) r k t E E = e cos

0

c

k

t

e

t

u

2 2

1

~

= = =

( ) x t E E = u t e

~

2 cos

0

( )

1 0 1

~

2 cos x t E tr E = u t e q

X

1

/2

X

1

/2

o

1

2

(r,t)

( ) ( ) o u t e q + =

1 0 2

~

2 cos x t E tr E

( ) ( ) o u t u t e q

~

cos

~

2 cos 2

1 0 2 1

x t E tr E E E

R

= + =

( ) ( ) | | o u t u o

~

2 cos 1

~

) ( + = B i

Polychromatic source

( ) ( ) | | ( ) ( ) ( ) u o u t u u u u o u t u o

u u u

~ ~

2 cos

~ ~ ~ ~ ~

2 cos 1

~

) (

max max max

~

0

~

0

~

0

d B d B d B i

} } }

+ = + =

( )

}

=

max

~

0

~ ~

2 ) 0 (

u

u u d B i ( ) ( ) 0

2

1

~ ~

) (

max

~

0

i d B i = =

}

u

u u

3.0

2.5

2.0

1.5

1.0

0.5

0.0

i

(

o

)

-3 -2 -1 0 1 2 3

o

i()

i(0)

( ) ( ) u o u t u o o

u

~ ~

2 cos

~

) 0 (

2

1

) ( ) ( ) (

max

~

0

d B i i i i

}

= =

Consider a source of monochromatic wave:

2

E i

time

i The detector measures where

0

Fourier-Transform

( ) ( ) u o u t u o o

u

~ ~

2 cos

~

) 0 (

2

1

) ( ) ( ) (

max

~

0

d B i i i i

}

= =

( ) ( ) o o u t o u d i i B

~

2 cos ) 0 (

2

1

) (

~

0

}

=

FT

u

max

Two obvious technical difficulties:

1. The retardation o is always finite, o s o

max

Consequence: Signal (in frequency space) appears convoluted with an Instrumental

Line Shape (ILS) function Limits the measuring resolution

Solution: Apodization

2. The zero retardation o =0 (ZPD) is needed for calculating the spectrum

Consequence: Asymmetry of the interferogram, phase error

Solution: Double-sided interferogram

( ) ( ) ( ) u o

u o

~

) ( ) (

~

2 2 ~

B f B t Volt t i i

scanner v scanner

V f FFT Detector t V

= =

The FTIR spectrometer:

Bruker 113v/IR98

Advantages of the FTIR spectrometer

mmrc.caltech.edu/FTIR/FTIRintro.pdf

http://www.thermo.com/eThermo/CMA/PDFs/Product/productPDF_21615.pdf

Important Properties of Fourier-Transform

( )

}

= dx e x f g

x iu t

u

~

2

) (

~

( )

}

= u u

u t ~ ~

) (

~

2

d e g x f

x i

( ) ( ) ( )

} }

+ = dx x x f i dx x x f g u t u t u

~

2 sin ) (

~

2 cos ) (

~

( ) ( ) ( ) ( )

} }

= u u t u u u t u

~ ~

2 sin

~ ~ ~

2 cos

~

) ( d x g i d x g x f

1. If f(x) is even (f(x)=f(-x) ) FT(f(x)) is real and even

If f(x) is odd (f(x)=-f(-x) ) FT(f(x)) is imaginary and odd

http://dagsaw.sdsu.edu

Convolution: ( ) ( ) ( ) t t t d t g f t g t f = -

}

) (

2. Convolution Theorem: The FT of the product of two function is the convolution of their individual FTs

( )

( )

( ) ( ) ( ) ) ( ) ( ) ( ) (

) ( ) (

) ( ) (

t g FT t f FT t g t f FT

t g FT t g

t f FT t f

- =

)

`

( ) ( ) o u t u o

~

2 cos

~

) ( = B i

FT

o

max

( ) ( ) ( ) o o u t o u d i B

}

=

~

2 cos

~

-o

max

( ) ( ) ( ) ( ) ) ( ) ( ) (

~

2 cos

~

o o o o o u t o u H H =

}

i FT d i B

H(x)=

1 if -o

max

s o s o

max

0 if , o , > o

max

Finite retardation Multiplication of the real

space interferogramwith a boxcar function

4

3

2

1

0

-4 -2 0 2 4

1.0

0.0

-4.0-3.5-3.0-2.5-2.0-1.5-1.0-0.50.0 0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0

4

3

2

1

0

-1

A

m

p

l

i

t

.

-2.0 -1.5 -1.0 -0.5 0.0 0.5 1.0 1.5 2.0

Freq.

( ) ( ) o u t u o

1 1

~

2 cos

~

) ( = B i

FT

( ) ( ) ( ) )

~

(

~

2 cos

~

1 1 1

u o o u t o u A = =

}

d i B

( ) ( ) ( ) ( ) )

~

(

~

) (

~

2 cos

~

1 1

u u o o o u t o u G B d i B - = H =

}

Finite retardation the real spectrum is the true spectrum B(u

1

) convoluted with the ILS

Monochromatic radiation of frequency u

1

:

H(x)=

1 if -o

max

s o s o

max

0 if , o , > o

max

FT

( )

max max

~

2 sin 2 )

~

( o u t o u c G =

1.0

0.0

-5 -4 -3 -2 -1 0 1 2 3 4 5

4

3

2

1

0

-5 -4 -3 -2 -1 0 1 2 3 4 5

v

1

1/(2o

max

)

v

1

+1/(2o

max

)

v

1

u

1

=3

Instrumental Line Shape (ILS)

1.0

0.5

0.0

-5 -4 -3 -2 -1 0 1 2 3 4 5

2o

max

1/o

max

0.605/o

max

o

max

=0.5

ILS

Broadening of the spectral line

( ) ( ) ( ) | |

max 1 1 max

~ ~

sin

~

2

~

o u u u o u = c B B

Delta Function

4

3

2

1

0

5.0 4.5 4.0 3.5 3.0 2.5 2.0

The resolution of an instrument:

Two adjacent lines of equal intensity, having sinc

2

(x) shape, are resolved

when the center of one line coincides with the first zero of the other

1 Rayleigh criterion :

Intuitively, the resolution Au

min

=1/o

max

2. FWHH criterion: Two triangularly shaped lines of equal intensity are resolved when the

spacing between lines is grater than the FWHH of either line.

6

5

4

3

2

1

0

-1

6 5 4 3 2 1 0

0.5/o

max

1.0

0.0

6 5 4 3 2 1 0

v

6

5

4

3

2

1

0

-1

6 5 4 3 2 1 0

0.73/o

max

1.0

0.0

6 5 4 3 2 1 0

v

Apodization

If we use the triangular function A(x) instead of the boxcar function H(x) ILS sinc

2

(x)

2.0

1.0

0.0

-4 -3 -2 -1 0 1 2 3 4

1.0

0.0

-2 -1 0 1 2

1.0

0.0

-4 -3 -2 -1 0 1 2 3 4

o

max

0.88/o

max

2/o

max

1.0

0.5

0.0

-5 -4 -3 -2 -1 0 1 2 3 4 5

2o

max

1/o

max

0.605/o

max

Other Apodization Functions:

Particularly common in FTIR spectrometers:

Happ-Genzel

Sampling Phase Errors & Two-Side Interferogram

( ) | | ( ) o o u t o u d i i B

~

2 cos ) ( ) (

~

0

}

=

Phase errors may arrive from misalignments of the interferometer (optical effects), from filters

(electronic effects) and/or from sampling errors

Lets assume that the ZPD is not correctly determined:

c o o = = 0 ) ( ) ( c o o i i

( ) | | ( ) o o u t c o u d i i B

meas

~

2 cos ) ( ) (

~

0

}

=

The effect: ( ) ( ) ( ) c u t u u

~

2 exp

~ ~

i B B

meas

=

Consider the complex FT on both sides of o=0, from -o

max

to o

max

:

( ) | | ( ) o o u t c o u d i i i B

meas

~

2 exp ) ( ) (

~

}

=

Compute both real (cos) part, C(u), and imaginary (sine) part, S(u) of the FT:

( ) ( ) ( ) ( ) u u u u

~ ~ ~ ~ 2 2

B S C B

meas

= + =

Sampling interval

Nyquist Criterion: The sampling frequency (wavenumber) should be equal or larger than

twice the highest measured frequency (wavenumber).

The effect of undersampling is aliasing, or folding:

max

2 f f

samp

>

http://zone.ni.com/devzone/cda/tut/p/id/5509

f

f

f f f f f

f

f

samp

real samp imag samp

samp

real

A = = < A + =

2 2

alias

FTIR Spectrometer:

( ) ( ) o u t u o

~

2 cos

~

) ( = B i

( ) ( ) ( ) u o

u o ~

) (

~

2 2 ~

B f B t i i

scanner v scanner

V f FFT t V

= =

( ) ( ) t V B t i

scanner

= 2

~

2 cos

~

) ( u t u

( ) ( ) t f E t E t E = = t e 2 cos cos ) (

0 0

u

u

~

2 ~ =

scanner

V f

(

=

(

cm s

cm

s

Hz

1 1

It is better to sample equal intervals of retardation (Au) rather than equal intervals of time (At)

If we want to measure up to max

~

u

( )

( )

max

max max max max

~

2 2

1

~

2 2

~

2

~

u

u u u

= A = =

scanner

samp scanner samp

Nyquist

scanner

V

t V f V f

( )

| |

| |

1

max

2

max

~

2

1

~

2 2

1

A = A

= A

= A

cm

cm

V

t

samp

t V

scanner

samp

scanner

u

o

u

o

The Scanning Process & Duty Cycle Efficiency

V

s

c

a

n

n

e

r

time

Duty Cycle Efficiency =

cycle whole a of Time

measured is ram interferog while Time

When the interferograms are sampled

coherently, i.e. between same retardation limits

around ZPD:

) (N Scans of Number Signal

scans

scans

time, it is not expected to have the scanning cycle

periodicity

scans

N SNR

Different flavors of scanning cycles:

+Rapid-Scan Interferometer

+Step-Scan Interferometer

Requirements:

Data collection needs to start at the same retardation from the ZPD each cycle

Sampling needs to take place at the same retardations each cycle

t V

scanner

= 2 o

http://www.chem.uic.edu/tak/chem524/notes16/figureIR_3.gif

( ) ( ) ( ) u o

u o ~

) (

~

2 2 ~

B f B t i i

scanner v scanner

V f FFT t V

= =

How the interferogramis sampled or why we need He-Ne laser and white light ?

The He-Ne frequency sets the sampling frequency (for one sample/cycle):

1

15800

~ ~

= cm

samp Ne He

u u

1

max max

7900

~

5 . 0

~

= = cm u u

The white light determines when the first data point is taken (t=0), i.e. initiates data collection

V

trig

3.0

2.5

2.0

1.5

1.0

0.5

0.0

-4 -2 0 2 4

Initiate

Data Collection

White Light

He-Ne

IR

time

Sub-sequential data collection is triggered by the zero crossings of the He-Ne laser interferogram

| |

Ne He scanner Ne He

V Hz f

= u

~

2

Example:

1

3 . 0 2

= s cm V

scanner

KHz f

Ne He

74 . 4 15800 3 . 0 = =

V

trig

3.0

2.5

2.0

1.5

1.0

0.5

0.0

-4 -2 0 2 4

Initiate

Data Collection

White Light

He-Ne

IR

time

The sampling electronics (ADC board) starts measuring when a thresold signal V

trig

is detected

It is important that the white light interferogramoccurs before the IR interferogram

DAQ can only take place when scanning mirror moves in one direction

single-sided interferogramand poor duty cycle efficiency

Position of the white light interferogrammust remain constant and cannot be adjusted with

maximum retardation

How is the phase correction achieved? To be discussed

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