JP3302347B2 - Spectroscopic spectrum assignment identification method and spectral spectrum assignment identification apparatus - Google Patents

Description

DETAILED DESCRIPTION OF THE INVENTION

[0001]

BACKGROUND OF THE INVENTION 1. Field of the Invention The present invention relates to a technique for identifying a spectral spectrum, and more particularly to a technique for identifying a spectral component based on spectral spectrum data obtained by measuring a spectral spectrum of a sample by a spectroscopic analyzer or the like. And an apparatus for identifying and assigning a spectral spectrum.

[0002]

2. Description of the Related Art Normally, many observed waveforms such as a spectrum obtained by material measurement appear as an overlap of several isolated peak waveforms specific to a specific component. Therefore, identification and quantification of each component are actively performed based on such a waveform. For example, it is widely practiced to measure a spectrum of a sample, identify a substance contained in the sample based on the wavelength and intensity of each spectrum component in the spectrum, and measure the amount of the substance. If it is a known substance, its wavelength and intensity are already known and used for identification.

On the other hand, identification by theoretical calculation is also performed. For example, spectrum identification is performed by calculating transition energy and oscillator strength based on the molecular orbital method based on the molecular structure of a substance, and comparing the calculated energy with the measured spectrum. In this case, the transition energy is compared with the spectral wavelength of each spectral component, and the oscillator strength is compared with the absorption intensity of each spectral component. The spectral spectrum that can be predicted from the theoretical calculation is simply a line of line spectra having no spectral width.

[0004]

However, the actually measured spectrum is not a line spectrum but a band spectrum having a wider width. For this reason, there is a problem that the difference between the form of the actually measured spectral spectrum and the form of the theoretical calculation is large, and the identification cannot be performed in many cases.

The present invention has been made in order to solve the above-mentioned problems, and it is possible to easily identify the assignment of a spectral spectrum more easily than the conventional spectral spectrum method in which only a peak height is used without a spectral width. A spectral spectrum assignment method and device that can be applied not only to visible spectrum, ultraviolet spectrum, vacuum ultraviolet spectrum, but also to infrared spectrum, Raman spectrum, nuclear magnetic resonance spectrum, etc. The purpose is to gain.

[0006]

According to a first aspect of the present invention, there is provided a method for identifying the assignment of a spectral spectrum to a spectrum which is to be assigned using a theoretical value of a molecular orbital method. This is a method for identifying a spectrum assignment, which has a step of creating a model function by applying a function of a peak waveform having a transition energy calculated by a molecular orbital method as a central energy and an oscillator strength as an integral energy.

A second aspect of the invention relates to a method for identifying a spectral spectrum belonging to the first aspect of the invention, further comprising a step of applying a Gaussian function as a function of the peak waveform to create a model function. is there.

According to a third aspect of the present invention, there is provided a spectral spectrum assignment identification method according to the second aspect of the present invention, wherein a transition energy calculated by a molecular orbital method is applied to a spectral spectrum to be assigned. And a step of creating a model function by applying a Gaussian function using the oscillator strength as integral energy.

[0009] A spectral spectrum assignment identification method according to a fourth aspect of the present invention is the method according to the first aspect, further comprising a step of applying a Lorentz function as a function of the peak waveform to create a model function. is there.

According to a fifth aspect of the present invention, there is provided the spectral spectrum assignment identification method according to any one of the first to fourth aspects, wherein the calculation result of the molecular orbital method is similar to the observed value. And a step of expressing by the peak waveform having a spectrum width.

According to a sixth aspect of the present invention, there is provided a method for identifying spectral spectra belonging to any one of the first to fifth aspects of the present invention, which comprises at least a normal measured spectrum including at least a spectral wavelength and an absorbance. A first processing step of inputting a spectrum as input data, a second processing step of inputting transition energy and oscillator strength calculated based on a corresponding molecular structure by a molecular orbital method, and a function of the peak waveform. A third processing step of selecting and creating a model function;
A fourth processing step of minimizing the residual sum of squares with the spectrum and determining the parameters, and calculating the model function using the parameters calculated in the fourth processing step to display the state of identification. It has a fifth processing step.

According to a seventh aspect of the present invention, there is provided the spectral spectrum assignment identification method according to the sixth aspect, wherein the spectral spectrum is inputted as input data.
A terminal input / output step of displaying output data on a screen to enable identification, a storage step of storing a program for executing the first processing step to the fifth processing step, and minimizing the residual sum of squares. Operation step of executing the fourth processing step of optimizing the data, an input data memory step of storing a calculated molecular orbital value and a function of the peak waveform as input data, and an output data memory step of storing a parameter vector. Then, a model function is calculated using the parameter vector, and is displayed as output data on a screen of an input / output terminal used in the terminal input / output step to identify a spectral spectrum.

According to another aspect of the present invention, there is provided a spectral spectrum assignment identifying apparatus for identifying an assignment of a spectral spectrum to be assigned by using a theoretical value of a molecular orbital method. A means for generating a model function by applying a peak waveform function using the transition energy calculated by the molecular orbital method as the central energy and the oscillator strength as the integral energy.

According to a ninth aspect of the present invention, there is provided the spectral spectrum assignment identification apparatus according to the eighth aspect of the present invention, further comprising means for applying a Gaussian function as a function of the peak waveform to create a model function. is there.

According to a tenth aspect of the present invention, there is provided the spectral spectrum assignment identification apparatus according to the ninth aspect, wherein the spectral energy to be assigned is based on the transition energy calculated by the molecular orbital method. It has means for applying a Gaussian function to the energy and the oscillator strength as the integral energy to create a model function.

According to the eleventh aspect of the present invention, there is provided the spectral spectrum assignment identification apparatus according to the eighth aspect, further comprising means for applying a Lorentz function as a function of the peak waveform to create a model function. It is.

According to a twelfth aspect of the present invention, there is provided the spectral spectrum assignment identification apparatus according to any one of the eighth to eleventh aspects, wherein at least a predetermined function group including a Gaussian function and a Lorentz function is included. There is provided means for optimally selecting and setting the function of the peak waveform from among them according to the spectrum.

According to a thirteenth aspect of the present invention, there is provided the spectral spectrum assignment identifying apparatus according to any one of the eighth to twelfth aspects, wherein the spectroscopic spectrum includes at least a normal measured spectral wavelength and at least an absorbance. Means for executing a first processing step of inputting a spectrum as input data, and a second processing step of using the calculated molecular orbital value calculated based on the corresponding molecular structure by the molecular orbital method and the calculated molecular orbital value as input data Means to execute, and select a function of the peak waveform,
Means for executing a third processing step of creating a model function;
Means for performing a fourth processing step of minimizing the residual sum of squares with the spectral spectrum and determining parameters, calculating a model function using the parameters calculated in the fourth processing step, It has means for executing a fifth processing step for displaying a state.

According to a fourteenth aspect of the present invention, there is provided the spectral spectrum assignment identifying apparatus according to the thirteenth aspect, wherein the spectral spectrum is input as input data, and the output data is displayed on a screen to perform identification. An input / output terminal for enabling, a storage device storing a program for executing the first to fifth processing steps, and the fourth processing for optimizing by minimizing the residual sum of squares A computing unit for executing a process, an input data memory for storing a calculated molecular orbital value and a function of the peak waveform as input data, and an output data memory for storing a parameter vector, and a model function using the parameter vector. Is calculated and displayed as output data on the screen of the input / output terminal to identify the attribution of the spectral spectrum. It is.

[0020]

DESCRIPTION OF THE PREFERRED EMBODIMENTS A feature of the present invention is that a Gaussian function using a transition energy calculated by the molecular orbital method as a central energy and a Gaussian function using an oscillator strength as an integral energy is applied to a spectral spectrum to be identified. The point is that it is applied as a function of the waveform. As a result, there is an effect that the attribution of the spectrum can be easily identified as compared with the conventional spectrum method in which the comparison is made only by the peak height without the spectrum width. The reason is that the calculation result of the molecular orbital method can be expressed by a peak waveform having a spectrum width similar to the observed value. In addition,
The present invention has an effect that it can be applied not only to a visible spectrum, an ultraviolet spectrum, and a vacuum ultraviolet spectrum but also to a spectrum in a wide field such as an infrared spectrum, a Raman spectrum, and a nuclear magnetic resonance spectrum. The reason is that the function of the peak waveform can be freely set to a Gaussian function, a Lorentz function, or the like according to the spectral spectrum. Hereinafter, an embodiment of the present invention will be described in detail.

First, the principle of the spectral spectrum assignment identification method of the present invention will be described. The purpose of the spectral spectrum measurement is to identify an isolated peak waveform included in an analysis target region of the spectral spectrum. In the present embodiment, the width and the intensity of the isolated peak waveform in the measured spectrum are estimated by using the transition energy and the oscillator intensity obtained based on the molecular orbital method.

First, a measured value I (j) of a spectral spectrum composed of m points; j = 1, 2,..., M (natural numbers) are n peak waveforms f _i (j; p); i = 1, 2 ,..., N (natural numbers), the measured value I (j) of the spectral spectrum is expressed by the following equation (1).

[0023]

(Equation 1)

In the above equation (1), p is a vector having parameters contained in each peak as elements, and n
(J) represents noise. Obviously, the observed value may include the contribution of the baseline or the contribution of the instrument function, but the following discussion holds in the same way, so the explanation will proceed with the assumption that the baseline and the instrument function can be ignored here. .

In order to make an estimation for identifying the assignment of the spectral spectrum, the sum of squares R of the residual from the measured value to the estimated curve is used.
(P) may be minimized.

[0026]

(Equation 2)

Here, W _j is a weighting coefficient, and the adaptation may be performed to minimize the influence of errors (noise) included in the observed value and obtain high accuracy.

For example, if a function representing each peak waveform is a Gaussian function, the following equation (3) is obtained.

[0029]

(Equation 3)

That is, as the center wavelength λ _max of the peak waveform, the fitting factor p becomes constants a and w.

Under the constraint that the transition energy obtained by the molecular orbital method is the center wavelength λ _max and that the oscillator strength becomes the energy integral value shown in the equation (4), the above measured values are converted to an estimated curve. The fitting factors a and w are determined by minimizing the sum of squares of the residual R (p).

[0032]

(Equation 4)

Since the parameter estimation is a nonlinear least squares method, a general simplex method or Gauss-N
Known optimization methods such as the ewton (Gauss-Newton) method and the conjugate gradient method can be applied.

In the present invention, since the spread of the spectrum line is considered instead of the line spectrum, it is easy to associate with the actually measured spectrum, and the assignment of the spectral spectrum can be easily identified.

As described above, according to the present embodiment, the following effects can be obtained. First, the first effect is that the calculation result of the molecular orbital method can be expressed by a peak waveform having a spectrum width similar to the observed value, so that it is easier than the conventional spectral spectrum method in which there is no spectrum width and only the peak height is compared. Is to be able to identify the assignment of the spectrum.

The second effect is that the function of the peak waveform can be freely set to a Gaussian function, a Lorentz function, or the like according to the spectral spectrum, so that it is not limited to the visible spectral spectrum, the ultraviolet spectral spectrum, and the vacuum ultraviolet spectral spectrum. Infrared spectrum, Raman spectrum,
It can be applied to a wide range of spectral spectra such as a nuclear magnetic resonance spectroscopic spectrum.

Hereinafter, an embodiment of the present invention will be described in detail with reference to the drawings. FIG. 1 is a flowchart for explaining the spectral spectrum assignment identification method of the present invention.
In the present embodiment, as an example, an example will be described in which the vacuum ultraviolet spectroscopy spectrum of poly (hydroxystyrene) is assigned. FIG. 1 shows a flowchart of the method for identifying a spectrum according to the present invention.

Referring to FIG. 1, in this embodiment, first,
A normal measured spectrum (spectral wavelength, absorbance, etc.) is input as input data (process 1 (first process)). Subsequently, the transition energy (calculated molecular orbital) and the oscillator strength (calculated molecular orbital) calculated based on the corresponding molecular structure by the molecular orbital method are used as input data (processing 2).
(Second processing step)). Subsequently, a function of the peak waveform is selected and a model function is created (process 3 (third process)). Subsequently, the residual sum of squares with the spectral spectrum is minimized, and parameters are determined (process 4 (fourth process step)). Subsequently, a model function is calculated using the parameters obtained in the process 4 (fourth processing step), and the state of identification is displayed (processing 5 (fifth processing step)).

Next, FIG. 2 shows an apparatus for identifying and assigning a spectral spectrum according to the present invention which executes the method for identifying and assigning a spectral spectrum shown in FIG. FIG. 2 is a block diagram for explaining the configuration of the spectral spectrum belonging identification device 10 of the present invention. In FIG. 2, 1 is an input / output terminal, 2 is input data, 3 is a storage device, 4 is a CPU, 5 is output data, 6 is an input data memory, 7 is an output data memory, and 10 is a spectral spectrum assignment identification device. ing. Referring to FIG. 2, a spectral spectrum belonging identification device 10 according to the present embodiment includes an input / output terminal 1 for inputting a spectral spectrum as input data and displaying output data 5 on a screen to enable identification.
And a storage device 3 storing a program (for example, a non-linear least squares program) for executing the processes 1 (first processing step) to 5 (fifth processing step). CPU 4 (calculation means) for executing processing 4 (fourth processing step) for minimizing and optimizing, input data memory 6 for storing molecular orbital calculation values and peak waveform functions as input data 2, and parameter vectors are stored. An output data memory 7 is provided. Using this parameter vector, a model function is calculated and displayed on the screen of the input / output terminal 1 as output data 5 to enable identification.

Next, the operation of the spectral spectrum assignment identification device 10 (spectral spectrum assignment identification method) will be described.
Referring to FIG. 2, first, the spectral spectrum assignment identification device 10 of the present embodiment sets the spectral spectrum, the calculated molecular orbital value, and the peak waveform function input from the input / output terminal 1 as input data 2, It is stored in the memory 6. The storage device 3 stores a program for executing the above-described processing 1 (first processing step) to processing 5 (fifth processing step). The CPU 4 (arithmetic means) minimizes the residual sum of squares using a non-linear least squares program (an example of a calculating means) stored in the storage device 3 to execute the processing 4 (fourth processing step). To optimize (Process 4
(Fourth processing step)) to output the parameter vector to the output data memory 7. Using this parameter vector, a model function is calculated and displayed on the screen of the input / output terminal 1 as output data 5 to enable identification.

[0041]

[Embodiment 1] Hereinafter, a first embodiment of the present invention will be described in detail with reference to the drawings. In the present embodiment, an example of assignment identification of a spectral spectrum using the spectral spectrum assignment identification device 10 shown in FIG. 2 will be described. In this embodiment, first,
A normal measured spectrum is used as input data (process 1 (first process step)). That is, a poly (hydroxystyrene) solution is spin-coated on a magnesium fluoride substrate, dried at about 90 ° C. for about 1 minute, and has a thickness of 90 nm.
A sample of a poly (hydroxystyrene) thin film of about the same degree is prepared, and the spectrum of the poly (hydroxystyrene) is measured by a vacuum ultraviolet spectrophotometer and used as input data (processing 1 (first processing step)). The spectrum is shown in FIG.

Subsequently, the transition energy and the oscillator strength are calculated and obtained based on the corresponding molecular structure by the molecular orbital method (processing 2 (second processing step)). Specifically, the transition energy and the oscillator strength of poly (hydroxystyrene) are calculated by the molecular orbital method using the semi-empirical molecular orbital calculation program MOPAC. That is, as a model molecule of poly (hydroxystyrene), a Z-matrix is created using the molecular structure of ethylphenol as an input file, the molecular structure is optimized, and the molecular orbital energy and the intermolecular orbital in the optimized molecular structure are optimized. The transition energy and the oscillator strength are obtained based on the integrated value of. Table 1 shows the main values of the results. Table 1 is a table showing the spectral wavelength and oscillator strength of poly (hydroxystyrene) calculated by the molecular orbital method.

[0043]

[Table 1]

Subsequently, a model function of the peak waveform is selected, and parameters are determined by an optimization method. That is,
The peak waveform corresponding to each transition energy shown in Table 1 is
The transition energy is modeled by a Gaussian distribution (Equation (6)) in which the transition energy is the center wavelength λ _max and the energy integral shown in Equation (5) is the oscillator strength (Process 3 (third processing step)).

[0045]

(Equation 5)

[0046]

(Equation 6)

Subsequently, 8 nm at intervals of 2 nm from about 130 nm (nm: one billionth of a meter) to about 300 nm.
Spectral spectrum I (j) measured at five points; j = 1, 2, 2,
, 85 and the above-described model waveforms (Equation (7)) are optimized by the simplex method to obtain a parameter vector p (Process 4 (fourth process step)).

[0048]

(Equation 7)

Subsequently, the model waveform (equation (8)) is displayed using the parameters calculated in the process 4 (fourth process step), compared with the observed values, and the state of identification is displayed. (Process 5 (fifth process step)).

[0050]

(Equation 8)

FIG. 4 shows a model waveform obtained by the above processing. FIG. 4 is a diagram showing a model waveform of a spectrum of poly (hydroxystyrene). In this embodiment,
As shown in FIG. 4, it is possible to easily associate the observed spectrum with the molecular orbital calculation, and the assignment of each peak waveform can be easily performed. That is, the absorption spectrum around 200 nm is well reproduced by the molecular orbital method and can be identified. On the other hand, it was found that the spectrum could not be reproduced on the shorter wavelength side than 150 nm, the calculated oscillator strength was small, and the calculation was inappropriate.

For reference, FIG. 5 shows an identification of a conventional oscillator strength indicated by a line spectrum. As shown in FIG. 5, since the calculated value is represented by a line without a spectrum width, it can be understood that it is difficult to correspond to the observed value and it is difficult to identify the calculated value.

Embodiment 2 FIG. Hereinafter, a second embodiment of the present invention will be described in detail with reference to the drawings. Hereinafter, examples applied to poly (methyl methacrylate) will be shown, and it is shown that the method of the present invention is effective as a spectrum identification method.

In this embodiment, first, a poly (methyl methacrylate) solution is spin-coated on a magnesium fluoride substrate, dried at about 180 ° C. for about 1 minute, and has a thickness of 100 nm.
A sample of a poly (methyl methacrylate) thin film of about m is prepared, and the spectrum of the poly (methyl methacrylate) is measured by a vacuum ultraviolet spectrophotometer. FIG. 6 shows the spectrum.

Subsequently, the transition energy and the oscillator strength of poly (methyl methacrylate) are calculated by the molecular orbital method using the semi-empirical molecular orbital calculation program MOPAC. That is, as a poly (methyl methacrylate) model molecule, a Z-matrix is created using the molecular structure of methyl methacrylate as an input file, the structure is optimized, and the molecular orbital energy and the integration between molecular orbitals in the optimized molecular structure are obtained. The transition energy and the oscillator strength are determined based on the values. The peak waveforms corresponding to the respective transition energy, the center wavelength lambda _max transition energy
And modeled by a Lorentz distribution where the energy integral value is the oscillator strength.

Subsequently, the spectral spectrum I was measured at 85 points at intervals of 2 nm from about 130 nm to about 300 nm.
(J); The sum of the residual squares of the model waveforms with j = 1, 2,..., 85 was optimized by the Gauss-Newton (Gauss-Newton) method to obtain the parameter vector p. FIG. 7 shows a model waveform obtained from the result.

Thus, in this embodiment, it is possible to easily associate the observed spectrum with the calculation of the molecular orbital, and the assignment of each peak waveform can be easily performed. The above-described method of the present invention has an effect that a spectral spectrum can be identified.

It should be noted that the present invention is not limited to the above embodiments, and it is clear that the embodiments can be appropriately modified within the scope of the technical idea of the present invention. Further, the number, position, shape, and the like of the constituent members are not limited to the above-described embodiment, and can be set to suitable numbers, positions, shapes, and the like for implementing the present invention. In each drawing, the same components are denoted by the same reference numerals.

[0059]

Since the present invention is configured as described above, the following effects can be obtained. First, the first effect is that the calculation result of the molecular orbital method can be expressed by a peak waveform having a spectrum width similar to the observed value, so that it is easier than the conventional spectral spectrum method in which there is no spectrum width and only the peak height is compared. Is to be able to identify the assignment of the spectrum.

The second effect is that the function of the peak waveform can be freely set to a Gaussian function, a Lorentz function, or the like according to the spectral spectrum, so that the function is limited to the visible spectral spectrum, the ultraviolet spectral spectrum, and the vacuum ultraviolet spectral spectrum. Infrared spectrum, Raman spectrum,
It can be applied to a wide range of spectral spectra such as a nuclear magnetic resonance spectroscopic spectrum.

[Brief description of the drawings]

FIG. 1 is a flowchart illustrating a spectral spectrum assignment identification method according to the present invention.

FIG. 2 is a block diagram for explaining the configuration of the spectral spectrum assignment identification device of the present invention.

FIG. 3 is a view showing measured data of a spectroscopic spectrum of poly (hydroxystyrene).

FIG. 4 is a diagram showing a model waveform of a spectroscopic spectrum of poly (hydroxystyrene).

FIG. 5 is an explanatory view showing the conventional identification of the spectrum of poly (hydroxystyrene).

FIG. 6 is a diagram showing measured data of a spectrum of poly (methyl methacrylate).

FIG. 7 is a diagram showing a model waveform of a spectrum of poly (methyl methacrylate).

[Explanation of symbols]

1 input / output terminal, 2 input data, 3 storage device,
4 CPU, 5 output data, 6 input data memory, 7 output data memory, 10 spectral spectrum assignment identification device.

Continued on the front page (72) Inventor Isao Sato 292 Yoshida-cho, Totsuka-ku, Yokohama-shi, Kanagawa Prefecture Inside Semiconductor Advanced Technologies Inc. (72) Inventor Hiroyuki Watanabe 292 Yoshida-cho, Totsuka-ku, Yokohama-shi Kanagawa Prefecture Inside Semiconductor Advanced Technologies Inc. (56) References JP-A-2-196945 (JP, A) JP-A-8-44701 (JP, A) JP-A-9-297101 (JP, A) JP-A-63-25521 (JP, A) Kaihei 6-82307 (JP, A) (58) Fields investigated (Int. Cl. ⁷ , DB name) G01N 21/00-21/01 G01N 21/17-21/61 G01J 3/00-3/52 JICST file (JOIS) Practical file (PATOLIS) Patent file (PATOLIS)

Claims (14)

(57) [Claims] 1. A spectral spectrum assignment identification method for identifying the assignment of a spectral spectrum to be assigned by using the theoretical value of the molecular orbital method, wherein the transition energy calculated by the molecular orbital method is set as the central energy and the vibration A spectral spectrum assignment identification method, comprising a step of creating a model function by applying a function of a peak waveform using child intensity as integral energy. 2. The method according to claim 1, further comprising: applying a Gaussian function as a function of the peak waveform to create a model function. 3. A process of creating a model function by applying a Gaussian function to a spectral spectrum to be identified and assigning a transition energy calculated by a molecular orbital method as a central energy and an oscillator strength as an integral energy. The spectral spectrum assignment identification method according to claim 2, comprising: 4. The method according to claim 1, further comprising: applying a Lorentz function as a function of the peak waveform to create a model function. 5. The method according to claim 1, further comprising a step of expressing a calculation result of a molecular orbital method by the peak waveform having a spectrum width similar to an observed value. Spectroscopic spectrum assignment identification method. 6. A normal measured at least spectral wavelength,
A first processing step of inputting a spectral spectrum including absorbance as input data, a second processing step of inputting transition energy and oscillator strength calculated based on a corresponding molecular structure by a molecular orbital method, and the peak A third processing step of selecting a function of the waveform and creating a model function; a fourth processing step of minimizing a residual sum of squares with the spectral spectrum and determining parameters; and a calculation result obtained in the fourth processing step. The method according to any one of claims 1 to 5, further comprising a fifth processing step of calculating a model function using the obtained parameters and displaying a state of the identification. 7. A terminal input / output step for inputting a spectral spectrum as input data and displaying output data on a screen to enable identification, and a program for executing the first to fifth processing steps. A storage step of storing; an operation step of executing the fourth processing step of optimizing the residual sum of squares to a minimum; and an input data memory step of storing a calculated molecular orbital value and a function of the peak waveform as input data And an output data memory step in which a parameter vector is stored, and a model function is calculated using the parameter vector,
7. The method according to claim 6, wherein the output data is displayed on a screen of an input / output terminal used in the terminal input / output step to identify a spectral spectrum. 8. A spectral spectrum assignment identification device for identifying the assignment of a spectral spectrum to be assigned using the theoretical value of the molecular orbital method, wherein the transition energy calculated by the molecular orbital method is set as the central energy, A spectral spectrum assignment identification device comprising means for applying a function of a peak waveform with child intensity as integral energy to create a model function. 9. An apparatus according to claim 8, further comprising means for applying a Gaussian function as a function of said peak waveform to create a model function. 10. A means for generating a model function by applying a Gaussian function to a spectral spectrum to be identified and assigning a transition energy calculated by a molecular orbital method as a central energy and an oscillator strength as an integral energy. The spectral spectrum assignment identification device according to claim 9, comprising: 11. The apparatus according to claim 8, further comprising means for applying a Lorentz function as a function of the peak waveform to create a model function. 12. The apparatus according to claim 8, further comprising means for optimally selecting and setting the function of the peak waveform from a predetermined function group including at least a Gaussian function and a Lorentz function according to a spectrum. 12. The spectral spectrum assignment identification device according to any one of claims 11 to 11. 13. A means for executing a first processing step of inputting, as input data, an ordinary measured spectral spectrum including at least a spectral wavelength and an absorbance, and a molecule calculated based on a corresponding molecular structure by a molecular orbital method. Means for executing a second processing step using the orbital calculation value and molecular orbital calculation value as input data; means for executing a third processing step of selecting a function of the peak waveform and creating a model function; Means for executing a fourth processing step of minimizing the residual sum of squares and determining parameters, calculating a model function using the parameters calculated in the fourth processing step, and displaying the state of identification. 9. A means for executing a fifth processing step.
13. The spectroscopic spectrum assignment identification apparatus according to any one of claims 12 to 12. 14. An input / output terminal for inputting a spectral spectrum as input data and displaying output data on a screen to enable identification, and a program for executing the first to fifth processing steps A storage device in which is stored; a computing unit that executes the fourth processing step of optimizing the sum of the residual squares to a minimum; and an input that stores a calculated molecular orbital value and a function of the peak waveform as input data. It has a data memory and an output data memory in which a parameter vector is stored, calculates a model function using the parameter vector,
14. The spectrum spectrum assignment identification device according to claim 13, wherein the spectrum spectrum assignment identification device is configured to display the output data on a screen of the input / output terminal to identify a spectrum spectrum.