Fourier Notes
Fourier Notes
Fourier Notes
Mark Iannone
Department of Chemistry
Millersville University, Millersville, PA 17551
Introduction
Fourier analysis
Functions satisfying the Dirichlet conditions (one of which is periodicity) can be written as
a sum of a series of sines and cosines, called a Fourier series. For example, the sum
f(t) = ∑n-1 sin[n(2πνt)], 1.
n = 1,3,5..., approximates a square wave. In the reverse of this process, given a waveform, one
can determine its frequency makeup by Fourier analysis.
Four Mathcad documents have been developed to illustrate different aspects of the Fourier
transform. No prior familiarity with Mathcad is required to work through them. However, some
of the exercises require the student to edit and format equations and graphs. If the remarks
contained in the documents do not provide sufficient guidance, the Help file or the manual can be
consulted.
The documents have the following structure in common. m is the number of data points in
the data set or array ("vector" in Mathcad parlance) to be transformed; m = 2k. (The number of
elements in the vector must be a power of two in order to use FFT, although the CFFT function
does not have this restriction.) The sampling interval is τ for time/frequency and λ for the IR
simulation. The vector y holds fake experimental data. Along with a second variable t or x, there
is a set of m pairs (ti, yi), time vs. intensity; or (xi, yi), length vs. intensity. The transform of y
produces a vector Y with half as many elements, yielding a set of data pairs of frequency vs.
intensity, (fj, Yj); or wavenumber vs. intensity, (wj, Yj).
Best use can be made of the documents by experimenting with the parameters. As a guide,
many numbered exercises are included, which could be used as the basis for a written assignment.
Please note that best results will be obtained when the Automatic Computation option in the Math
menu is NOT checked.
The first term is a constant while the second is the Fourier transform of the spectrum:
× × 2 πiwx −2 πiwx
cos(2π wx)dw = e +e dw
0 0
2
× 4.
= 1
2 Y ( w )e 2 πiwx
dw.
−×
The skeptic will object that using IFFT followed by FFT is circular reasoning. However,
direct calculation of the interferogram using Equation 3 is tractable only if Y(w) is very simple,
and Equation 4 shows that the two procedures are equivalent.
Acknowledgment
The author wishes to thank Prof. Theresa Julia Zielinski for detailed suggestions which greatly
improved the presentation of the Mathcad documents, and Dr. John S. Phillips for stimulating
discussion, valuable suggestions and help with the literature search. The manuscript benefited
greatly from the thoughtful comments of three reviewers as well.
Literature Cited
1. C. Steel, T. Joy, T. Clune; “Teaching FFT Principles in the Physical Chemistry Laboratory;”
J. Chem. Educ.; 67(10); 883-887, 1990.
2. Glasser, L.; “Fourier Transforms for Chemists, Part II. Fourier Transforms in Chemistry and
Spectroscopy;” J. Chem. Educ.; 64(11), A260-A266, 1987.
3. Arfken, G; Mathematical Methods for Physicists; Academic Press: Orlando, 1985; p. 791.
4. Bergland, G. D.; “A guided tour of the fast Fourier transform;” IEEE Spectrum; July, 1969;
41-52.
5. Griffiths, P. R. ; deHaseth, J. A.; Fourier Transform Infrared Spectroscopy; Wiley-
Interscience: New York, 1986.
6. W. D. Perkins, “Fourier Transform Infrared Spectroscopy, Part I. Instrumentation;” J.
Chem. Educ.; 63(1), A5-A10, 1986.
7. Skoog, D.A.; Leary, J.J.; Principles of Instrumental Analysis; Saunders College Publishers: Ft.
Worth, 1992; Chapters 6, 12.
8. Griffiths, P. R.; “Fourier Transform Infrared Spectroscopy,” Science; 222; 297-301, 1983
9. W. D. Perkins; “Fourier Transform Infrared Spectroscopy, Part II. Advantages of FT-IR;” J.
Chem. Educ.; 64(11), A269-A271, 1987.
10. Fowles, G. R.; Introduction to Modern Optics, Dover Publications: New York, 1989; p. 80
11. Fleming, G.; Chemical Applications of Ultrafast Spectroscopy; Oxford University Press: New
York, 1986.
12. Atkins, P. W.; Physical Chemistry; W. H. Freeman: New York, 1994; Chapter 18
13. Derome, Andrew; Modern NMR Techniques for Chemical Research; Pergamon Press:
Oxford, 1987; Chapter 2
14. Friebolin, H.; Basic One- and Two-Dimensional NMR Spectroscopy; VCH Publishers:
Weinheim, 1993; Chapter 1
15. Fukushima, E. and Roeder, S. B. W.; Experimental Pulse NMR: A Nuts and Bolts
Approach; Addison-Wesley Publishing Co.: Reading, 1981 ; Section I.C.1.
16 Ref. 14, p. 178
17. King, R. W.; Williams, K. R.; “The Fourier Transform in Chemistry, Part 1. Nuclear
Magnetic Resonance: Introduction;” J. Chem. Educ., 66(9), A213-A219, 1989
18. King, R. W.; Williams, K. R.; “The Fourier Transform in Chemistry, Part 2. Nuclear
Magnetic Resonance: The Single Pulse Experiment;” J. Chem. Educ., 66(10), A243-
A248, 1989