CN107655845A - Infrared spectrum acquisition methods based on Fourier transform infrared spectroscopy superposing type peak shape - Google Patents
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Abstract
The present invention relates to a kind of infrared spectrum acquisition methods based on Fourier transform infrared spectroscopy superposing type peak shape, produce infrared signal by a laser infrared source, the infrared signal after interferometer, sample room and detector, produces infrared interference spectrum successively;Infrared interference spectrum is sampled by sampling apparatus through a main frame, obtains infrared interference signal;Infrared interference signal after sampling is subjected to Fourier transformation, and by a superpositing function, peak shape superposition, and then the infrared percent transmittance spectrum of acquisition is carried out to the infrared interference signal, is shown by display device.A kind of infrared spectrum acquisition methods based on Fourier transform infrared spectroscopy superposing type peak shape proposed by the invention, have reached and have doubled infrared spectrum resolution ratio, and strengthen the technique effect of each one times of peak signal.
Description
Technical field
It is particularly a kind of to be become based on Fourier the present invention relates to mathematic(al) manipulation, signal transacting and infrared spectroscopy field
Change the infrared spectrum acquisition methods of infrared spectrum superposing type peak shape.
Background technology
French mathematical physics scholar Joseph Fourier in 1807 proposes and proved any with time mechanical periodicity first
As long as signal meets that the condition of convergence can be expanded as the series combination of cosine and sine trigonometric frequency function.Become when the cycle of signal
When infinity, then develop into famous Fourier transformation.For limited N number of such trigonometric function combination, integrated form
Fourier transformation can be expressed with discrete Fourier transform.
One frequency is ω0The function that cosine signal changes over time can be expressed as cos (ω0t).Its Fourier transformation
For
Using Euler's formula e-iωt=cos (ω t)+isin (ω t), Fourier transformation can be expressed as again
Actual signal is all analyzed in finite time domain, so Fourier transformation is all basic using three kinds at present
What peak shape was carried out, that is, peak shape is absorbed, peak shape and amplitude peak shape is dissipated, is shown in Table 1.
1 three kinds of Fourier transformation peak shape expression of table
Fourier transform infrared spectroscopy is the principle being concerned with based on light wave itself, and Michelson's interferometer can be proportional
The frequency of infrared spectrum is reduced, then Fourier transformation easily can be carried out to the interference signal of acquisition with computer and be converted to
Infrared spectrum.Because Fourier transform infrared spectroscopy uses amplitude peak-shaped function, thus the phase shift base of infrared frequency signals
Originally peak shape result is not interfered with, does not consider the phase shift of correcting signal herein.The great advantage of existing Fourier transformation is pair
Signal performs causality computing, in addition to signal phase, it is no longer necessary to prediction signal parameter acquiring signal message.Because new skill
Art principle increases step superposition, has just broken original causality when computational methods require some preset parameters, while in advance
Put parameter and be also required to the appropriate operation time for taking Fourier transformation.
Light displacement (the light of interferometer is depended on by the resolving power of existing theoretical FTIS
Path difference), inversely.If one times of resolving power is improved, that is, constriction infrared spectrum peak width half, then interference light
Mobile light path must just extend one times, then the manufacturing cost and technical requirements of infrared spectrometer are required for adding more than one times
Input, and instrument and equipment will also become both bulk.Moreover, the noise of instrument of infrared spectrum is largely random, can
So that infrared signal is strengthened signal intensity (being commonly called as signal to noise ratio) after Multiple-Scan is cumulative by average treatment.This conventional increasing
Strong signal method needs to take computer storage space and spends more operation times certainly.
The content of the invention
It is an object of the invention to provide a kind of infrared spectrum based on Fourier transform infrared spectroscopy superposing type peak shape to obtain
Method is taken, to overcome defect present in prior art.
To achieve the above object, the technical scheme is that:One kind is based on Fourier transform infrared spectroscopy superposing type peak
The infrared spectrum acquisition methods of shape, infrared signal is produced by a laser infrared source, the infrared signal is successively through interferometer, sample
Behind product room and detector, infrared interference spectrum is produced;The infrared interference is composed by sampling apparatus through a main frame and carried out
Sampling, obtain infrared interference signal;Infrared interference signal after sampling is subjected to Fourier transformation, and by superpositing function, it is right
The infrared interference signal carries out peak shape superposition mathematical operation, and then obtains infrared percent transmittance spectrum, is entered by display device
Row display.
In an embodiment of the present invention, remember that the infrared interference signal after the sampling is:
π Kcos (the ω of f (t)=20t) 0≤t≤T
Wherein, signal intensity K, T are that sample frequency is ω0Cosine signal Kcos (ω0T) time implemented;
And Fourier transformation absorption peak shape of the infrared interference signal after Fourier's plate changes is:
When there is the infrared signal of N number of combination of frequency, angular frequency series ω=2m π/T and ω0=2n π/T, wherein m and n
=0,1,2 ..., N-1, the absorption peak shape of discretization is:
Fourier transformation dissipates peak shape:
The diverging peak shape of discretization is:
Fourier transformation amplitude peak shape is:
The amplitude peak shape of discretization is:
The superpositing function is:
And superpositing function Simp of the note with plus sige1For right superpositing function, the Simp with minus sign2For left superpositing function;
Make x=ω-ω0, computing is overlapped to above-mentioned infrared interference signal by above-mentioned superpositing function:
Fourier transformation after superimposed absorbs peak shape:
The absorption peak shape of corresponding discretization is:
Fourier transformation after superimposed dissipates peak shape:
The diverging peak shape of corresponding discretization is:
Fourier transformation amplitude peak shape after superimposed is:
The amplitude peak shape of discretization is:
In an embodiment of the present invention, the peak shape superposition also includes:To the infrared interference signal, obtain Fourier and become
Full spectrum is changed, carries out spectral peak reconstruct, and obtain peak symmetry axis and baseline peak width one by one;Toe letter is cut by phase difference correction and gibbs
After number carries out correction computing, peak shape is absorbed to the Fourier transformation, Fourier transformation dissipates peak shape and Fourier transformation width
After spending peak shape progress de-convolution operation, then the superpositing function is used to be overlapped computing.
In an embodiment of the present invention, the peak shape superposition also includes:Sampling number and resolution to Fourier transformation
Rate is configured, and according to sample frequency ω0Enter line frequency packet, the Fourier transformation in the packet of each frequency is absorbed
Peak shape, Fourier transformation diverging peak shape and Fourier transformation amplitude peak shape, computing is overlapped using the superpositing function.
In an embodiment of the present invention, the peak shape superposition also includes:Make discretization sampling to infrared interference signal f (t),
Order sampling number be N, the vertical signaling point f (0) of one component of interception, f (1), f (2), f (k), f (N-1);Through discretization
Fourier transformation draw N number of data F (0), F (1), F (2), F (k),, F (N-1), Fourier transform matrix table
Show as follows:
Wherein, the W=exp (- i2 π/N) of N × N Fourier transform matrix.
Increase a diagonal superposition matrix in the Fourier transform matrix, obtain the change of the Fourier after superimposed computing
Change matrix:
In an embodiment of the present invention, by using by column, or in preset resolving power condition Δ n-quadrant, arranged by Δ N
It is scanned, by more each scan data point and former point slope variation, determines diagonal square in diagonal superposition matrix
Array element element is 2 or 0.
In an embodiment of the present invention, for the right superposition in superposition, when former point slope be on the occasion of, namely
More than 0, diagonal matrix elements take 2;When former point slope is 0 or is negative value, then diagonal matrix elements take 0 or close
0 decimal;It is opposite for the left superposition in superposition, step.
In an embodiment of the present invention, it is increase by the peak value of contrast scans data point and former point, steady or reduction,
Determine that diagonal matrix elements still take 0 for 2.
In an embodiment of the present invention, the peak shape superposition also includes:Before and after being carried out by synchronization to adjacent harmonic signal
Left superposition or/and right superposition.
In an embodiment of the present invention, the laser infrared source uses launch wavelength as 632.8 nanometers of He-Ne Lasers
Infrared light supply;The interferometer light path twocouese moves 3295 points of exponent number, resolution ratio 16cm-1, and with wave number spacing 3.85cm-1, read 709 wave number points.
In an embodiment of the present invention, Raman spectrometer, near infrared spectrometer or far-infrared spectrometer acquisition can be used red
Outer percent transmittance spectrum.
Compared to prior art, the invention has the advantages that:One kind proposed by the invention is become based on Fourier
The infrared spectrum acquisition methods of infrared spectrum superposing type peak shape are changed, (peak shape is absorbed using classical peak shape, dissipates peak shape, width
Spend peak shape) symmetry realizes one times of signal intensity of enhancing using superimposing technique and improves one times of resolving power.Superpositing function can be with
Optimization application, can take whole frequency components to be all overlapped, and external spectrum can also locally implement left superposition and is superimposed with right, realize and divide
Four times of enhancing effects of resolution.Usual peak shape idea is changed, asymmetric peak shape table is pursued in the case where ensureing information without loss
Up to mode, so as to the quality of promotion signal analysis.It can realize to reach on original infrared instrumentation and extend one times of movement
The effect of light path.
Brief description of the drawings
Fig. 1 is that Fourier transformation absorbs peak shape schematic diagram in one embodiment of the invention.
Fig. 2 is that Fourier transformation dissipates peak shape schematic diagram in one embodiment of the invention.
Fig. 3 is Fourier transformation amplitude peak shape schematic diagram in one embodiment of the invention.
Fig. 4 is the left superposition absworption peak schematic diagram of Fourier transformation in one embodiment of the invention.
Fig. 5 is the right superposition absworption peak schematic diagram of Fourier transformation in one embodiment of the invention.
Fig. 6 is the right superposition diverging peak shape schematic diagram of Fourier transformation in one embodiment of the invention.
Fig. 7 is the right superposition amplitude peak shape schematic diagram of Fourier transformation in one embodiment of the invention.
Fig. 8 is local two neighboring peak schematic diagram in one embodiment of the invention.
Fig. 9 is that the infrared spectral peak that latter two is basically separated using left stacked system in one embodiment of the invention merges peak with original
Shape schematic diagram.
Figure 10 be one embodiment of the invention in simultaneously using it is left superposition and right stacked system latter two be basically separated it is infrared
Spectral peak merges peak shape schematic diagram with original.
Figure 11 is the original infrared interference signal schematic representation of background in one embodiment of the invention.
Figure 12 is the original infrared interference signal schematic representation of polystyrene in one embodiment of the invention.
Figure 13 be existing Fourier Transform Technique obtains in one embodiment of the invention polystyrene wave number from 470 to
3200cm-1Infrared spectrum.
Figure 14 is using the Fourier transformation superimposing technique in the present invention and existing Fourier in one embodiment of the invention
The wave number 2970-3200cm that converter technique obtains-1Infrared spectrum in section.
Figure 15 is to be become in one embodiment of the invention with the Fourier transformation superimposing technique in the present invention and existing Fourier
Change the wave number 1550-1650cm of technical limit spacing-1Infrared spectrum in section.
Figure 16 is to implement a left side to two neighboring peak simultaneously respectively in crucial wave number point in fig. 13 in one embodiment of the invention
Infrared spectrum after superposition and right overlap-add procedure.
Embodiment
Below in conjunction with the accompanying drawings, technical scheme is specifically described.
The present invention provides a kind of infrared spectrum acquisition methods based on Fourier transform infrared spectroscopy superposing type peak shape, passes through
One laser infrared source produces infrared signal, and the infrared signal after interferometer, sample room and detector, produces infrared successively
Interference spectrum;Infrared interference spectrum is sampled by sampling apparatus through a main frame, obtains infrared interference signal;It will adopt
Infrared interference signal after sample carries out Fourier transformation, and by a superpositing function, carries out peak shape to the infrared interference signal and fold
Add, and then obtain infrared percent transmittance spectrum, shown by display device.Using this method, one-component ripple is reached
Number peak intensity is enhanced one times, and peak width is narrowed down one times of effect.
Further, in the present embodiment, by using infrared spectrometer, the laser based on interferometer and Fourier transformation
Light source, but the LASER Light Source of above-mentioned offer is provided, it also may extend to the drawing using same operation principle and LASER Light Source
Graceful spectrometer, near infrared spectrometer or far-infrared spectrometer, for obtaining percent transmittance spectrum.
Further, in the present embodiment, optical path difference time signal belongs to cosine signal, Er Qiehong caused by infrared interference
External interference signal can meet Fourier transformation condition with linear combination.Fourier transform, which is applied to the signal relevant with time t, to be had
Several kinds of different expression ways, for convenience's sake, using equation is expressed as below:
π Kcos (the ω of f (t)=20t) 0≤t≤T.
To the above-mentioned infrared linear detection time domain signal of single beam instrument by first have Fourier transformation processing can produce three kinds
Classical peak shape:
(1) Fourier transformation absorbs peak shape, as shown in figure 1, its mathematical expression equation is exactly common sinc functions:
When there is the infrared signal of N number of combination of frequency, angular frequency series ω=2m π/T and ω 0=2n π/T (wherein m and n
=0,1,2 ... ..., N-1), the absorption peak shape expression formula of discretization is:
(2) Fourier transformation diverging peak shape, as shown in Figure 2:
The diverging peak shape expression formula of discretization is:
(3) Fourier transformation amplitude peak shape, as shown in Figure 3:
The amplitude peak shape expression formula of discretization is:
Further, in the present embodiment, a pair of superposition (Superimpose) functions of proposition:
The half of symmetric function and antisymmetric function can be added to function in itself by above-mentioned superpositing function equivalent to performing
Second half, i.e., right superposition or left superposition.
Common sign function is defined as in Fourier transformation:
Superpositing function has following relation with sign function:
Simp (x)=1 ± sgn (x) (equation 6)
In real number field, wherein the superpositing function with plus sige (+) is exactly another common rank in twice Fourier transformation
Jump function H (x):
Simp1 (x)=2H (x) (equation 7)
Jump function is defined as:
Further, in the present embodiment, if x=ω-ω0, three are derived using above-mentioned Fourier transformation superposition
The new basic peak shape of kind.
(1) Fourier transformation superposition absorbs peak shape, and as shown in FIG. 4 and 5, respectively left superposition absworption peak and the right side are folded
Add absworption peak:
The superposition of discretization absorbs peak shape expression formula:
(2) Fourier transformation superposition diverging peak shape:
As shown in fig. 6, dissipate peak shape schematic diagram for right superposition.
The superposition of discretization dissipates peak shape expression formula:
(3) new Fourier transformation superposition amplitude peak shape:
As shown in fig. 7, it is right superposition amplitude peak shape schematic diagram.
The superposition amplitude peak shape expression formula of discretization is:
Further, Fig. 1 is that angular frequency is ω0Cosine signal carries out the absorption peak shape of Fourier transformation, and it is axial symmetry
, therefore after upset superposition to the right, peak width reduces half, peak height, which increases, to be twice, the interference on the left of trip shaft (former symmetry axis)
Peak (Gibbs phenomenon) is reduced to zero, sees Fig. 5.It is of course also possible to upset is superimposed absworption peak to the left as shown in Figure 4, as obtaining
Effect.Fig. 2 is that same signal is obtained as Fourier transform to dissipate peak shape.It is Central Symmetry, can be entered by rotating 180 °
Row superposition.Because amplitude peak shape be absorb peak shape and dissipate peak shape each square plus and after the difference of two squares, the amplitude in Fig. 3
Peak shape is also axisymmetric.Principle of stacking in the present embodiment is equally applicable to dissipate peak shape and amplitude peak shape.
Further, in the present embodiment, a variety of methods can realize.Some methods need pre- according to practical application
Survey a small amount of parameter, such as peak value.Some methods are needed according to the how much preset superposition frequency range of spectral peak, so do certainly take more
The memory space of more multicomputer, increase calculate the time.Due to increase by one step superposition, when computational methods require some preset parameters
When just broken original causality, while preset parameter is also required to the appropriate operation time for taking Fourier transformation.Fu Li
The shortcomings that leaf transformation maximum is that main peak can produce secondary lobe harmonic wave, such as the peak shape shown in Fig. 1 to Fig. 3, also referred to as Gibbs phenomenon,
So general all suppress them using a section toe function.Our new technology can reduce the Gibbs phenomenon of signal side, but signal
Opposite side still needs a section toe function to do correction computing.
Further, in the present embodiment, it is K (any real numbers of K=), frequency ω to signal intensity0Cosine signal
Kcos(ω0T) implement the measurement that the time is T, table two and table three by numerical computations contrast existing Fourier transformation it is theoretical with
The theoretical main peak shape technical parameter of new Fourier transformation.Result of calculation shows the peak that three kinds of peak shapes can be doubled by increasing
Height, the peak width of constriction half, so significantly improved cosine signal can identification.
The existing Fourier transformation peak shape major parameter of table two
Three new Fourier transformation of table is superimposed peak shape major parameter
In order to allow those skilled in the art to further appreciate that method proposed by the invention, above-mentioned three kinds of Fourier transformation bases
The superposition of this peak shape can be realized by following several method, but be not limited to the method provided in the present embodiment.Fourier transformation
Infrared spectrum generally use amplitude peak shape, calculate realize that the Fourier transformation embodiment of superposing type is all superposed to amplitude below
Example.
Embodiment one
Fourier transformation is routinely obtained to time signal to compose entirely, is aimed at spectral peak reconstruct and is found out peak symmetry axis and baseline one by one
Peak width is overlapped.Got twice the result with half the effort although doing so, but still a kind of means of can yet be regarded as.The speciality of frequency domain spectral peak has been enumerated in table
Two and table three, because the peak width of basic peak shape depends primarily on sample time T, it is fourier transformed, and utilize basic peak shape pair
Reach the increasing of each component peak intensity after the superposition of title property to double, peak width reduces one times.After phase difference correction and gibbs cut toe
With approximate Gaussian distribution peak shape and peak shape factor, symmetry is defined, equivalent to making superposition after spectrogram progress deconvolution.Figure
8 be two infrared adjacent peaks of simulation, represents that wave number is respectively 1400cm with the data point heavy line with round dot-1And 1412cm-1, when resolution ratio is more than 6cm-1When, the two peaks almost merge, reluctantly it is distinguishable go out they between have trench.Generally
Deconvolution be to rebuild spectral peak by doing curve matching to original spectral data, as fine dotted line is fitted in Fig. 8 two it is symmetrical
Peak shape.The same adjacent peak of superposing type Fourier transform pairs uses superposing type computing, sees the left superimposing technique of Fig. 9 displayings, obtains
Two infrared spectral peaks (being represented with the heavy line with round dot) being basically separated, merge peak shape (fine dotted line) with original and compare, they
Ir transmissivity and wave number all successfully essence reduction.Further in Fig. 10, the two adjacent peaks are implemented respectively simultaneously
Left superposition and right superposition, they become completely by two separated peaks.This patent is proposed based on superposing type Fourier transformation
One new and effective Deconvolution Technique.
Embodiment two
Computer does Fourier transformation and has all pre-set sampling number, these sampling numbers must it is sufficiently large with ensure letter
Number frequency is undistorted.Existing FTIS when carrying out interference spectrum analysis will preset selection resolution ratio also
It is that light claims poor size.According to any equation in three kinds of peak shapes of the Fourier transformation superposition of above-mentioned offer, i.e. equation
9, equation 10 or equation 11 can be to all sample frequency component ω0Superposition is done, is ensured in all measurement ranges
Infrared spectral peak all none omit, so do equivalent to there is the superposition of N number of component to take N times of time to complete.Further, on
Stating Fourier transformation superposition can optimize in technology, frequency component is suitably grouped, to each group of frequencies according to reality
It is required that the index reached performs new Fourier transformation superposition respectively, it can effectively shorten operation time, especially modern computing
Machine arithmetic speed has greatly promoted, and the superposition after optimization will not increase too much.
Embodiment three
The signal f (t) that need to be formed by existing Fourier transformation theory to harmonic wave makees discretization sampling, if sampling number is N, cuts
Get a component stand signaling point f (0), f (1), f (2), f (k), f (N-1).Discretization Fourier transformation then obtains
Go out N number of data F (0), F (1), F (2), F (k), F (N-1), be expressed as follows with square matrix-style:
In formula, the W=exp (- i2 π/N) of N × N Fourier transform matrix.
Superposition proposed by the invention only need to add a diagonal superposition matrix in former Fourier transform matrix:
Further, it can use by column, or in preset resolving power condition Δ n-quadrant, be scanned by Δ N row,
By more each scan data point and former point slope variation, determine that diagonal matrix elements are 2 or 0, it is as follows.
For right superposition, when slope is that diagonal matrix elements take 2 on the occasion of (being more than 0);When slope is 0 or is negative
During value, then diagonal matrix elements take 0 (or close to 0 decimal).Can also contrast scans data point and former point peak value
It is increase, steady or reduce to determine diagonal matrix elements 2 or to take 0.For left superposition, just step is opposite.
Benefit in this way is only to handle causality, with existing Fourier transformation is theoretical, it is not necessary to Prediction Parameters, but
Spectrogram has the baseline for being forced to 0.
Superposition diagonal matrix column scan does not associate with row matrix, and above-mentioned superposition is applicable and follows Fast Fourier Transform (FFT)
(FFT) it is synchronous to carry out.What Fast Fourier Transform (FFT) performed is square matrix.When transposed transform matrix be 3295 (light claims difference) OK,
During segmentation 709 (wave number) row, zero filling technology can be taken synchronously to realize Fourier transformation superposition and Fast Fourier Transform (FFT).
Example IV
Two kinds of symmetrical superpositing functions are proposed by equation 4.1 and equation 4.2, therefore also can be synchronously to adjacent harmonic wave
Left (right side) superposition and right (left side) are superimposed before and after signal is carried out, and local two neighboring peak energy enough reaches equivalent to lifting as shown in Figure 10
The resolving power of four times of Fourier transformations.Left side peak 1 is left superposition, and peak 2 is right superposition.To that can increase close to two spectral peaks 1 and 2
4 times of resolving power.
Further, in the present embodiment, using the commodity-type Fourier transform infrared spectroscopies of Nicolet Prot é g é 460
Instrument, 632.8 nanometer (6.328 × 10 of configuration transmitting-5Centimetre) the He-Ne Lasers infrared light supply of wavelength.Infrared signal passes through this base
The multiple of this wavelength gets interference spectrum.Interferometer light path twocouese moves 3295 points of exponent number, with wave number spacing 3.85cm-1If
Put 709 wave numbers and read point.Background infrared spectrum, then the infrared spectrum of test sample product are first surveyed by infrared spectrum analysis program, then
Infrared percent transmittance spectrum (taking the logarithm, be absorption infrared spectrum) is obtained by deducting background.Figure 11 is that background is original red
External interference signal, and Figure 12 is the original infrared interference signal of polystyrene.
Because FTIS is commonly provided with mark of the polystyrene film as measure infrared spectrum resolution ratio
Quasi- sample, so the advantages of further illustrating Fourier transformation superimposing technique by using polystyrene.
As shown in figure 13, be using existing Fourier Transform Technique obtain polystyrene wave number from 470 to 3200cm-1's
Infrared spectrum.Toe function is cut by using cosine, or Happ-Genzel cuts toe function.According to 16cm-1The original spectrogram of resolution ratio is used
Existing Fourier Transform Technique is in wave number 2970-3200cm-1Section only shows four characteristic peaks, respectively 2854cm-1,
2924cm-1, 3028cm-1And 3062cm-1.In wave number 1550cm-1-1650cm-1Only there is a characteristic peak, wave number in section
1601cm-1。
To the original infrared interference figure signal in same Figure 12 and Figure 13, folded by using the Fourier transformation in the present invention
It is in wave number 2970-3200cm as shown in figure 14 after adding technology-1Section is shown as seven characteristic peaks, respectively 2854cm-1、
2924cm-1、3008cm-1、3028cm-1、3066cm-1、3082cm-1And 3105cm-1.Wherein, thick line is with Fu in the present invention
Infrared spectrum (the resolution ratio 16cm that leaf transformation superimposing technique obtains-1, using every 7.7cm-1Wave number spacing superposition conversion).Fine rule
Infrared spectrum (the resolution ratio 16cm obtained for existing Fourier Transform Technique-1)。
In wave number 1550-1650cm-1Then tell two characteristic peaks, 1585cm in section-1And 1605cm-1, such as Figure 15 institutes
Show.When simultaneously the crucial wave number point to the two peaks does left superposition and right superposition, as shown in figure 16, characteristic peak 1585cm respectively-1
And 1605cm-1It can also be separated more preferably.It is 16cm in resolution ratio-1Initial data on the basis of using the present invention in Fu in
Leaf transformation superimposing technique obtains infrared spectrum and high-resolution 4cm-1Polystyrene infrared spectrum result complies fully with.
Above is presently preferred embodiments of the present invention, all changes made according to technical solution of the present invention, caused function are made
During with scope without departing from technical solution of the present invention, protection scope of the present invention is belonged to.
Claims (11)
1. a kind of infrared spectrum acquisition methods based on Fourier transform infrared spectroscopy superposing type peak shape, it is characterised in that pass through
One laser infrared source produces infrared signal, and the infrared signal after interferometer, sample room and detector, produces infrared successively
Interference spectrum;Infrared interference spectrum is sampled by sampling apparatus through a main frame, obtains infrared interference signal;It will adopt
Infrared interference signal after sample carries out Fourier transformation, and by superpositing function, peak shape superposition is carried out to the infrared interference signal
Mathematical operation, and then infrared percent transmittance spectrum is obtained, shown by display device.
2. the infrared spectrum acquisition methods according to claim 1 based on Fourier transform infrared spectroscopy superposing type peak shape,
Characterized in that, remember that the infrared interference signal after the sampling is:
π Kcos (the ω of f (t)=20t)0≤t≤T
Wherein, signal intensity K, T are that sample frequency is ω0Cosine signal Kcos (ω0T) time implemented;
And Fourier transformation absorption peak shape of the infrared interference signal after Fourier's plate changes is:
<mrow>
<mi>A</mi>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>)</mo>
</mrow>
<mo>=</mo>
<mi>K</mi>
<mfrac>
<mrow>
<mi>sin</mi>
<mo>&lsqb;</mo>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>-</mo>
<msub>
<mi>&omega;</mi>
<mn>0</mn>
</msub>
<mo>)</mo>
</mrow>
<mi>T</mi>
<mo>&rsqb;</mo>
</mrow>
<mrow>
<mi>&omega;</mi>
<mo>-</mo>
<msub>
<mi>&omega;</mi>
<mn>0</mn>
</msub>
</mrow>
</mfrac>
</mrow>
When there is the infrared signal of N number of combination of frequency, angular frequency series ω=2m π/T and ω0=2n π/T, wherein m and n=0,1,
2nd ..., N-1, the absorption peak shape of discretization are:
<mrow>
<mi>A</mi>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>)</mo>
</mrow>
<mo>=</mo>
<mi>K</mi>
<mi>T</mi>
<mo>{</mo>
<mfrac>
<mrow>
<mi>s</mi>
<mi>i</mi>
<mi>n</mi>
<mo>&lsqb;</mo>
<mn>2</mn>
<mi>&pi;</mi>
<mrow>
<mo>(</mo>
<mi>m</mi>
<mo>-</mo>
<mi>n</mi>
<mo>)</mo>
</mrow>
<mo>&rsqb;</mo>
</mrow>
<mrow>
<mn>2</mn>
<mi>&pi;</mi>
<mrow>
<mo>(</mo>
<mi>m</mi>
<mo>-</mo>
<mi>n</mi>
<mo>)</mo>
</mrow>
</mrow>
</mfrac>
<mo>}</mo>
</mrow>
Fourier transformation dissipates peak shape:
<mrow>
<mi>B</mi>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>)</mo>
</mrow>
<mo>=</mo>
<mi>K</mi>
<mfrac>
<mrow>
<mn>1</mn>
<mo>-</mo>
<mi>c</mi>
<mi>o</mi>
<mi>s</mi>
<mo>&lsqb;</mo>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>-</mo>
<msub>
<mi>&omega;</mi>
<mn>0</mn>
</msub>
<mo>)</mo>
</mrow>
<mi>T</mi>
<mo>&rsqb;</mo>
</mrow>
<mrow>
<mi>&omega;</mi>
<mo>-</mo>
<msub>
<mi>&omega;</mi>
<mn>0</mn>
</msub>
</mrow>
</mfrac>
<mo>=</mo>
<mi>K</mi>
<mi>T</mi>
<mfrac>
<mrow>
<msup>
<mi>sin</mi>
<mn>2</mn>
</msup>
<mo>&lsqb;</mo>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>-</mo>
<msub>
<mi>&omega;</mi>
<mn>0</mn>
</msub>
<mo>)</mo>
</mrow>
<mi>T</mi>
<mo>/</mo>
<mn>2</mn>
<mo>&rsqb;</mo>
</mrow>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>-</mo>
<msub>
<mi>&omega;</mi>
<mn>0</mn>
</msub>
<mo>)</mo>
<mi>T</mi>
<mo>/</mo>
<mn>2</mn>
</mrow>
</mfrac>
</mrow>
The diverging peak shape of discretization is:
<mrow>
<mi>B</mi>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>)</mo>
</mrow>
<mo>=</mo>
<mi>K</mi>
<mi>T</mi>
<mo>{</mo>
<mfrac>
<mrow>
<msup>
<mi>sin</mi>
<mn>2</mn>
</msup>
<mo>&lsqb;</mo>
<mi>&pi;</mi>
<mrow>
<mo>(</mo>
<mi>m</mi>
<mo>-</mo>
<mi>n</mi>
<mo>)</mo>
</mrow>
<mo>&rsqb;</mo>
</mrow>
<mrow>
<mi>&pi;</mi>
<mrow>
<mo>(</mo>
<mi>m</mi>
<mo>-</mo>
<mi>n</mi>
<mo>)</mo>
</mrow>
</mrow>
</mfrac>
<mo>}</mo>
</mrow>
Fourier transformation amplitude peak shape is:
<mrow>
<mi>C</mi>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>)</mo>
</mrow>
<mo>=</mo>
<msqrt>
<mrow>
<msup>
<mrow>
<mo>&lsqb;</mo>
<mi>A</mi>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>)</mo>
</mrow>
<mo>&rsqb;</mo>
</mrow>
<mn>2</mn>
</msup>
<mo>+</mo>
<msup>
<mrow>
<mo>&lsqb;</mo>
<mi>B</mi>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>)</mo>
</mrow>
<mo>&rsqb;</mo>
</mrow>
<mn>2</mn>
</msup>
</mrow>
</msqrt>
<mo>=</mo>
<mi>K</mi>
<mo>|</mo>
<mfrac>
<mrow>
<mn>2</mn>
<mi>sin</mi>
<mo>&lsqb;</mo>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>-</mo>
<msub>
<mi>&omega;</mi>
<mn>0</mn>
</msub>
<mo>)</mo>
</mrow>
<mi>T</mi>
<mo>/</mo>
<mn>2</mn>
<mo>&rsqb;</mo>
</mrow>
<mrow>
<mi>&omega;</mi>
<mo>-</mo>
<msub>
<mi>&omega;</mi>
<mn>0</mn>
</msub>
</mrow>
</mfrac>
<mo>|</mo>
</mrow>
The amplitude peak shape of discretization is:
<mrow>
<mi>C</mi>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>)</mo>
</mrow>
<mo>=</mo>
<mi>K</mi>
<mi>T</mi>
<mo>|</mo>
<mfrac>
<mrow>
<mi>sin</mi>
<mo>&lsqb;</mo>
<mi>&pi;</mi>
<mrow>
<mo>(</mo>
<mi>m</mi>
<mo>-</mo>
<mi>n</mi>
<mo>)</mo>
</mrow>
<mo>&rsqb;</mo>
</mrow>
<mrow>
<mi>&pi;</mi>
<mrow>
<mo>(</mo>
<mi>m</mi>
<mo>-</mo>
<mi>n</mi>
<mo>)</mo>
</mrow>
</mrow>
</mfrac>
<mo>|</mo>
</mrow>
The superpositing function is:
<mrow>
<msub>
<mi>Simp</mi>
<mn>1</mn>
</msub>
<mrow>
<mo>(</mo>
<mi>x</mi>
<mo>)</mo>
</mrow>
<mo>=</mo>
<mn>1</mn>
<mo>+</mo>
<mfrac>
<mi>x</mi>
<mrow>
<mo>|</mo>
<mi>x</mi>
<mo>|</mo>
</mrow>
</mfrac>
<mo>=</mo>
<mfenced open = "{" close = "">
<mtable>
<mtr>
<mtd>
<mn>0</mn>
</mtd>
<mtd>
<mrow>
<mi>x</mi>
<mo><</mo>
<mn>0</mn>
</mrow>
</mtd>
</mtr>
<mtr>
<mtd>
<mn>2</mn>
</mtd>
<mtd>
<mrow>
<mi>x</mi>
<mo>&GreaterEqual;</mo>
<mn>0</mn>
</mrow>
</mtd>
</mtr>
</mtable>
</mfenced>
</mrow>
<mrow>
<msub>
<mi>Simp</mi>
<mn>2</mn>
</msub>
<mrow>
<mo>(</mo>
<mi>x</mi>
<mo>)</mo>
</mrow>
<mo>=</mo>
<mn>1</mn>
<mo>-</mo>
<mfrac>
<mi>x</mi>
<mrow>
<mo>|</mo>
<mi>x</mi>
<mo>|</mo>
</mrow>
</mfrac>
<mo>=</mo>
<mfenced open = "{" close = "">
<mtable>
<mtr>
<mtd>
<mn>2</mn>
</mtd>
<mtd>
<mrow>
<mi>x</mi>
<mo><</mo>
<mn>0</mn>
</mrow>
</mtd>
</mtr>
<mtr>
<mtd>
<mn>0</mn>
</mtd>
<mtd>
<mrow>
<mi>x</mi>
<mo>&GreaterEqual;</mo>
<mn>0</mn>
</mrow>
</mtd>
</mtr>
</mtable>
</mfenced>
</mrow>
And superpositing function Simp of the note with plus sige1For right superpositing function, the Simp with minus sign2For left superpositing function;
Make x=ω-ω0, peak shape superposition is carried out to above-mentioned infrared interference signal by above-mentioned superpositing function:
Fourier transformation after superimposed absorbs peak shape:
<mfenced open = "" close = "">
<mtable>
<mtr>
<mtd>
<mrow>
<msup>
<mi>A</mi>
<mo>&prime;</mo>
</msup>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>)</mo>
</mrow>
<mo>=</mo>
<mi>K</mi>
<mrow>
<mo>{</mo>
<mrow>
<mfrac>
<mrow>
<mi>sin</mi>
<mrow>
<mo>&lsqb;</mo>
<mrow>
<mrow>
<mo>(</mo>
<mrow>
<mi>&omega;</mi>
<mo>-</mo>
<msub>
<mi>&omega;</mi>
<mn>0</mn>
</msub>
</mrow>
<mo>)</mo>
</mrow>
<mi>T</mi>
</mrow>
<mo>&rsqb;</mo>
</mrow>
</mrow>
<mrow>
<mi>&omega;</mi>
<mo>-</mo>
<msub>
<mi>&omega;</mi>
<mn>0</mn>
</msub>
</mrow>
</mfrac>
<mo>&PlusMinus;</mo>
<mfrac>
<mrow>
<mi>sin</mi>
<mrow>
<mo>&lsqb;</mo>
<mrow>
<mrow>
<mo>(</mo>
<mrow>
<mi>&omega;</mi>
<mo>-</mo>
<msub>
<mi>&omega;</mi>
<mn>0</mn>
</msub>
</mrow>
<mo>)</mo>
</mrow>
<mi>T</mi>
</mrow>
<mo>&rsqb;</mo>
</mrow>
</mrow>
<mrow>
<mo>|</mo>
<mi>&omega;</mi>
<mo>-</mo>
<msub>
<mi>&omega;</mi>
<mn>0</mn>
</msub>
<mo>|</mo>
</mrow>
</mfrac>
</mrow>
<mo>}</mo>
</mrow>
</mrow>
</mtd>
</mtr>
<mtr>
<mtd>
<mrow>
<mo>=</mo>
<mrow>
<mo>(</mo>
<mrow>
<mn>1</mn>
<mo>&PlusMinus;</mo>
<mfrac>
<mrow>
<mi>&omega;</mi>
<mo>-</mo>
<msub>
<mi>&omega;</mi>
<mn>0</mn>
</msub>
</mrow>
<mrow>
<mo>|</mo>
<mi>&omega;</mi>
<mo>-</mo>
<msub>
<mi>&omega;</mi>
<mn>0</mn>
</msub>
<mo>|</mo>
</mrow>
</mfrac>
</mrow>
<mo>)</mo>
</mrow>
<mi>A</mi>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>)</mo>
</mrow>
</mrow>
</mtd>
</mtr>
</mtable>
</mfenced>
The absorption peak shape of corresponding discretization is:
<mrow>
<msup>
<mi>A</mi>
<mo>&prime;</mo>
</msup>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>)</mo>
</mrow>
<mo>=</mo>
<mrow>
<mo>(</mo>
<mn>1</mn>
<mo>&PlusMinus;</mo>
<mfrac>
<mrow>
<mi>m</mi>
<mo>-</mo>
<mi>n</mi>
</mrow>
<mrow>
<mo>|</mo>
<mi>m</mi>
<mo>-</mo>
<mi>n</mi>
<mo>|</mo>
</mrow>
</mfrac>
<mo>)</mo>
</mrow>
<mi>K</mi>
<mi>T</mi>
<mo>{</mo>
<mfrac>
<mrow>
<mi>sin</mi>
<mo>&lsqb;</mo>
<mn>2</mn>
<mi>&pi;</mi>
<mrow>
<mo>(</mo>
<mi>m</mi>
<mo>-</mo>
<mi>n</mi>
<mo>)</mo>
</mrow>
<mo>&rsqb;</mo>
</mrow>
<mrow>
<mn>2</mn>
<mi>&pi;</mi>
<mrow>
<mo>(</mo>
<mi>m</mi>
<mo>-</mo>
<mi>n</mi>
<mo>)</mo>
</mrow>
</mrow>
</mfrac>
<mo>}</mo>
</mrow>
Fourier transformation after superimposed dissipates peak shape:
<mrow>
<msup>
<mi>B</mi>
<mo>,</mo>
</msup>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>)</mo>
</mrow>
<mo>=</mo>
<mrow>
<mo>(</mo>
<mn>1</mn>
<mo>&PlusMinus;</mo>
<mfrac>
<mrow>
<mi>&omega;</mi>
<mo>-</mo>
<msub>
<mi>&omega;</mi>
<mn>0</mn>
</msub>
</mrow>
<mrow>
<mo>|</mo>
<mi>&omega;</mi>
<mo>-</mo>
<msub>
<mi>&omega;</mi>
<mn>0</mn>
</msub>
<mo>|</mo>
</mrow>
</mfrac>
<mo>)</mo>
</mrow>
<mi>B</mi>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>)</mo>
</mrow>
</mrow>
The diverging peak shape of corresponding discretization is:
<mrow>
<msup>
<mi>B</mi>
<mo>&prime;</mo>
</msup>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>)</mo>
</mrow>
<mo>=</mo>
<mrow>
<mo>(</mo>
<mn>1</mn>
<mo>&PlusMinus;</mo>
<mfrac>
<mrow>
<mi>m</mi>
<mo>-</mo>
<mi>n</mi>
</mrow>
<mrow>
<mo>|</mo>
<mi>m</mi>
<mo>-</mo>
<mi>n</mi>
<mo>|</mo>
</mrow>
</mfrac>
<mo>)</mo>
</mrow>
<mi>K</mi>
<mi>T</mi>
<mo>{</mo>
<mfrac>
<mrow>
<msup>
<mi>sin</mi>
<mn>2</mn>
</msup>
<mo>&lsqb;</mo>
<mi>&pi;</mi>
<mrow>
<mo>(</mo>
<mi>m</mi>
<mo>-</mo>
<mi>n</mi>
<mo>)</mo>
</mrow>
<mo>&rsqb;</mo>
</mrow>
<mrow>
<mi>&pi;</mi>
<mrow>
<mo>(</mo>
<mi>m</mi>
<mo>-</mo>
<mi>n</mi>
<mo>)</mo>
</mrow>
</mrow>
</mfrac>
<mo>}</mo>
</mrow>
Fourier transformation amplitude peak shape after superimposed is:
<mrow>
<msup>
<mi>C</mi>
<mo>,</mo>
</msup>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>)</mo>
</mrow>
<mo>=</mo>
<mrow>
<mo>(</mo>
<mn>1</mn>
<mo>&PlusMinus;</mo>
<mfrac>
<mrow>
<mi>&omega;</mi>
<mo>-</mo>
<msub>
<mi>&omega;</mi>
<mn>0</mn>
</msub>
</mrow>
<mrow>
<mo>|</mo>
<mi>&omega;</mi>
<mo>-</mo>
<msub>
<mi>&omega;</mi>
<mn>0</mn>
</msub>
<mo>|</mo>
</mrow>
</mfrac>
<mo>)</mo>
</mrow>
<mi>C</mi>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>)</mo>
</mrow>
</mrow>
The amplitude peak shape of discretization is:
<mrow>
<msup>
<mi>C</mi>
<mo>,</mo>
</msup>
<mrow>
<mo>(</mo>
<mi>&omega;</mi>
<mo>)</mo>
</mrow>
<mo>=</mo>
<mrow>
<mo>(</mo>
<mn>1</mn>
<mo>&PlusMinus;</mo>
<mfrac>
<mrow>
<mi>m</mi>
<mo>-</mo>
<mi>n</mi>
</mrow>
<mrow>
<mo>|</mo>
<mi>m</mi>
<mo>-</mo>
<mi>n</mi>
<mo>|</mo>
</mrow>
</mfrac>
<mo>)</mo>
</mrow>
<mi>K</mi>
<mi>T</mi>
<mo>|</mo>
<mfrac>
<mrow>
<mi>sin</mi>
<mo>&lsqb;</mo>
<mi>&pi;</mi>
<mrow>
<mo>(</mo>
<mi>m</mi>
<mo>-</mo>
<mi>n</mi>
<mo>)</mo>
</mrow>
<mo>&rsqb;</mo>
</mrow>
<mrow>
<mi>&pi;</mi>
<mrow>
<mo>(</mo>
<mi>m</mi>
<mo>-</mo>
<mi>n</mi>
<mo>)</mo>
</mrow>
</mrow>
</mfrac>
<mo>|</mo>
<mo>.</mo>
</mrow>
3. the infrared spectrum acquisition methods according to claim 2 based on Fourier transform infrared spectroscopy superposing type peak shape,
Characterized in that, the peak shape superposition also includes:To the infrared interference signal, obtain Fourier transformation and compose entirely, carry out spectral peak
Reconstruct, peak symmetry axis and baseline peak width are obtained one by one;After correction computing being carried out by phase difference correction and gibbs section toe function,
Peak shape, Fourier transformation diverging peak shape and Fourier transformation amplitude peak shape are absorbed to the Fourier transformation and carries out deconvolution fortune
Calculate, then computing is overlapped using the superpositing function.
4. the infrared spectrum acquisition methods according to claim 2 based on Fourier transform infrared spectroscopy superposing type peak shape,
Characterized in that, the peak shape superposition also includes:The sampling number and resolution ratio of Fourier transformation are configured, and according to
Sample frequency ω0Frequency division group is carried out, peak shape is absorbed to the Fourier transformation in each frequency division group, Fourier transformation dissipates peak
Shape and Fourier transformation amplitude peak shape, computing is overlapped using the superpositing function.
5. the infrared spectrum acquisition methods according to claim 2 based on Fourier transform infrared spectroscopy superposing type peak shape,
Characterized in that, the peak shape superposition also includes:Make discretization sampling to infrared interference signal f (t), order sampling number is N, interception
One component stand signaling point f (0), f (1), f (2) ..., f (k), f (N-1);N number of number is drawn through discretization Fourier transformation
According to F (0), F (1), F (2), F (k) ..., F (N-1), Fourier transform matrix represent it is as follows:
Wherein, the W=exp (- i2 π/N) of N × N Fourier transform matrix.
Increase a diagonal superposition matrix in the Fourier transform matrix, obtain the Fourier transformation square after superimposed computing
Battle array:
6. the infrared spectrum acquisition methods according to claim 5 based on Fourier transform infrared spectroscopy superposing type peak shape,
Characterized in that, by using by column, or in preset resolving power condition Δ n-quadrant, be scanned by Δ N row, pass through ratio
More each scan data point and former point slope variation, determine that diagonal matrix elements are 2 or 0 in diagonal superposition matrix.
7. the infrared spectrum acquisition methods according to claim 6 based on Fourier transform infrared spectroscopy superposing type peak shape,
Characterized in that, for the right superposition in superposition, when former point slope be on the occasion of, namely more than 0, diagonal matrix
Element takes 2;When former point slope is 0 or is negative value, then diagonal matrix elements take 0;For the left superposition in superposition
Computing, step are opposite.
8. the infrared spectrum acquisition methods according to claim 6 based on Fourier transform infrared spectroscopy superposing type peak shape,
Characterized in that, being increase by the peak value of contrast scans data point and former point, steady or reduction, diagonal matrix member is determined
Element still takes 0 for 2.
9. the infrared spectrum acquisition methods according to claim 2 based on Fourier transform infrared spectroscopy superposing type peak shape,
Characterized in that, the peak shape superposition also includes:Left superposition or/and the right side before and after being carried out by synchronization to adjacent harmonic signal
Superposition.
10. the infrared spectrum acquisition methods according to claim 1 based on Fourier transform infrared spectroscopy superposing type peak shape,
Characterized in that, the laser infrared source uses launch wavelength as 632.8 nanometers of He-Ne Lasers infrared light supply;The interference
Instrument light path twocouese moves 3295 points of exponent number, resolution ratio 16cm-1, and with wave number spacing 3.85cm-1, read 709 wave numbers
Point.
11. the infrared spectrum acquisition methods according to claim 1 based on Fourier transform infrared spectroscopy superposing type peak shape,
Characterized in that, Raman spectrometer, near infrared spectrometer or far-infrared spectrometer can be used to obtain infrared percent transmittance spectrum.
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Cited By (8)
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WO2019061995A1 (en) * | 2017-09-29 | 2019-04-04 | 福建加谱新科科技有限公司 | Superposition fourier transform-based spectroscopy and imaging method |
CN109870422A (en) * | 2019-03-01 | 2019-06-11 | 国家纳米科学中心 | A method of the surface combining form of measurement carboxylic acid molecules and metal base |
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CN109870422A (en) * | 2019-03-01 | 2019-06-11 | 国家纳米科学中心 | A method of the surface combining form of measurement carboxylic acid molecules and metal base |
CN110162740A (en) * | 2019-05-14 | 2019-08-23 | 广西科技大学 | A kind of inverse matrix iteration Deconvolution Method for spectrally resolved enhancing |
CN110162740B (en) * | 2019-05-14 | 2023-03-31 | 广西科技大学 | Inverse matrix iteration deconvolution method for spectral resolution enhancement |
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CN116662789B (en) * | 2023-07-31 | 2023-10-27 | 杭州泽天春来科技有限公司 | Signal processing method and system of Fourier infrared spectrometer and readable storage medium |
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