Fourier discrete

Fig. 3. Quantum solution of the test system of 3.3 for e = 1/100. computed numerically using Fourier pseudospectral methods in space and a syraplectic discretization in time. Reduced g -density f t)j dg versus t and qF Initial...

Woodruff and co-workers introduced the expert system PAIRS [67], a program that is able to analyze IR spectra in the same manner as a spectroscopist would. Chalmers and co-workers [68] used an approach for automated interpretation of Fourier Transform Raman spectra of complex polymers. Andreev and Argirov developed the expert system EXPIRS [69] for the interpretation of IR spectra. EXPIRS provides a hierarchical organization of the characteristic groups that are recognized by peak detection in discrete ames. Penchev et al. [70] recently introduced a computer system that performs searches in spectral libraries and systematic analysis of mixture spectra. It is able to classify IR spectra with the aid of linear discriminant analysis, artificial neural networks, and the method of fe-nearest neighbors. 

In practical applications, x(t) is not a continuous function, and the data to be transformed are usually discrete values obtained by sampling at intervals. Under such circumstances, I hi discrete Fourier transform (DFT) is used to obtain the frequency function. Let us. suppose that the time-dependent data values are obtained by sampling at regular intervals separated by [Pg.43]

The fast Fourier transform (FFT) is used to calculate the Fourier transform as well as the inverse Fourier transform. A discrete Fourier transform of length N can be written as the sum of two discrete Fourier transforms, each of length N/2. 

The discrete Fourier transform can also be used for differentiating a function, and this is used in the spectral method for solving differential equations. Suppose we have a grid of equidistant points... 

From the time function F t) and the calculation of [IT], the values of G may be found. One way to calculate the G matrix is by a fast Fourier technique called the Cooley-Tukey method. It is based on an expression of the matrix as a product of q square matrices, where q is again related to N by = 2 . For large N, the number of matrix operations is greatly reduced by this procedure. In recent years, more advanced high-speed processors have been developed to carry out the fast Fourier transform. The calculation method is basically the same for both the discrete Fourier transform and the fast Fourier transform. The difference in the two methods lies in the use of certain relationships to minimize calculation time prior to performing a discrete Fourier transform. 

The French physicist and mathematician Jean Fourier determined that non-harmonic data functions such as the time-domain vibration profile are the mathematical sum of simple harmonic functions. The dashed-line curves in Figure 43.4 represent discrete harmonic components of the total, or summed, non-harmonic curve represented by the solid line. 

Frequency-domain data are obtained by converting time-domain data using a mathematical technique referred to as Fast Fourier Transform (FFT). FFT allows each vibration component of a complex machine-train spectrum to be shown as a discrete frequency peak. The frequency-domain amplitude can be the displacement per unit time related to a particular frequency, which is plotted as the Y-axis against frequency as the X-axis. This is opposed to time-domain spectrums that sum the velocities of all frequencies and plot the sum as the Y-axis against time... 

The above equation is known as a Fourier series, which is a function of time or /(/). The amplitudes (A , A2, etc.) of the various discrete vibrations and their phase angles (cpi, cj>2, 3 ) can be determined mathematically when... 

The frequency-domain format eliminates the manual effort required to isolate the components that make up a time trace. Frequency-domain techniques convert time-domain data into discrete frequency components using a mathematical process called Fast Fourier Transform (FFT). Simply stated, FFT mathematically converts a time-based trace into a series of discrete frequency components (see Figure 43.19). In a frequency-domain plot, the X-axis is frequency and the Y-axis is the amplitude of displacement, velocity, or acceleration. 

Given a real-valued sequence (Jq, Ci,. ..,(T v-i, the the correlation function R t) and Fourier Transformation may be defined in both a continuous and discrete form ... 

Much of the regularity in classical systems can often be best discerned directly by observing their spatial power spectra (see section 6.3). We recall that in the simplest cases, the spectra consist of few isolated discrete peaks in more complex chaotic evolutions, we might get white noise patterns (such as for elementary additive rules). A discrete fourier transform (/ ) of a typical quantum state is defined in the most straightforward manner ... 

The measurement of the electrode impedance has also been ealled Faradaie impedanee method. Since measurements are possible by applying either an electrode potential modulated by an AC voltage of discrete frequeney (which is varied subsequently) or by applying a mix of frequencies (pink noise, white noise) followed by Fourier transform analysis, the former method is sometimes called AC impedance method. The optimization of this method for the use with ultramicroelectrodes has been described [91Barl]. (Data obtained with these methods are labelled IP.)... 

In the discrete case, the convolution by the PSF is diagonalized by using the discrete Fourier transform (DFT) ... 

Often the actions of the radial parts of the kinetic energy (see Section IIIA) on a wave packet are accomplished with fast Fourier transforms (FFTs) in the case of evenly spaced grid representations [24] or with other types of discrete variable representations (DVRs) [26, 27]. Since four-atom and larger reaction dynamics problems are computationally challenging and can sometimes benefit from implementation within parallel computing environments, it is also worthwhile to consider simpler finite difference (FD) approaches [25, 28, 29], which are more amenable to parallelization. The FD approach we describe here is a relatively simple one developed by us [25]. We were motivated by earlier work by Mazziotti [28] and we note that later work by the same author provides alternative FD methods and a different, more general perspective [29]. 

Note that Eq. (37) also enters into a sine discrete Fourier transform approximation of the second derivative. 

Now replacing the continuous integral (or Fourier transform) in the square brackets by discrete Fourier transforms as in Eqs. (41) we obtain... 

There is an alternative - and for our purposes more powerful - way to estimate the discretization error, namely in terms of the Fourier expansion of a periodic -function. We write hf xk), see (A.l), as [24]... 

Equations (40.3) and (40.4) are called the Fourier transform pair. Equation (40.3) represents the transform from the frequency domain back to the time domain, and eq. (40.4) is the forward transform from the time domain to the frequency domain. A closer look at eqs. (40.3) and (40.4) reveals that the forward and backward Fourier transforms are equivalent, except for the sign in the exponent. The backward transform is a summation because the frequency domain is discrete for finite measurement times. However, for infinite measurement times this summation becomes an integral. 

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