X-ray analysis information processing device, x-ray analysis information processing method, x-ray analysis information processing program, and recording medium

Abstract

Provided are an X-ray analysis information processing device, etc., capable of confirming characteristics, etc., of an object substance as an oxide based on an absorption amount of X-rays in a short time while eliminating human factors.　The present invention comprises: an absorption amount data input unit 1 that acquires an absorption amount of an X-ray object substance for spectroscopic analysis; an XANES region feature amount extraction unit 2B and an EXAFS region feature amount extraction unit 2C that, on the basis of the acquired absorption amount, extract, from a relationship between the irradiation energy of X-rays irradiated to the object substance and the absorption amount when the object substance is irradiated with the X-rays of the irradiation energy, a feature amount in the relationship; an oxide / valence determination unit 2D that detects a characteristic of the object substance on the basis of the extracted feature amount; and a result display control unit 2E that outputs the detected characteristic.

Description

X-ray analysis information processing device, X-ray analysis information processing method, X-ray analysis information processing program and recording medium

[0001] The present invention relates to the technical fields of an X-ray analysis information processing device, an X-ray analysis information processing method, an X-ray analysis information processing program, and a recording medium, and more particularly to an X-ray analysis information processing device and X-ray analysis information processing method that process information indicating characteristics of a target substance corresponding to the amount of X-rays irradiated onto the target substance that are absorbed by the target substance, as well as a program for the X-ray analysis information processing and a recording medium on which the program is recorded.

[0002] Conventionally, X-ray absorption spectroscopy (hereinafter referred to as "XAS" except for the "Means for Solving the Problems" and "Effects of the Invention" columns) using X-rays has been used as a method for analyzing characteristics such as the crystalline structure of a substance (hereinafter referred to as the "substance") such as a metal to be analyzed. XAS is used to analyze a wide range of substances, including metals, semiconductors, inorganic materials, catalysts, and environmental substances. XAS can be used to obtain an X-ray absorption spectrum that represents the relationship between the energy of irradiated X-rays and the degree of absorption by the substance. Here, it is known that the chemical properties of the substance can be understood by focusing on the X-ray absorption fine structure (hereinafter referred to as "XAFS" except for the "Means for Solving the Problems" and "Effects of the Invention" columns), which exhibits a steep rise in the X-ray absorption spectrum obtained by XAS.

[0003] In this case, the XAFS is known to be composed of two regions: the X-ray Absorption Near Edge Structure (hereinafter referred to as "XANES" except for the "Means for Solving the Problems" and "Effects of the Invention" columns) region, which is believed to contain information indicating the valence and bonding state of the target substance when the target substance is, for example, an oxide, and the Extended X-ray Absorption Fine Structure (hereinafter referred to as "EXAFS" except for the "Means for Solving the Problems" and "Effects of the Invention" columns) region, which is believed to contain information indicating the interatomic distance and coordination number of the target substance.

[0004] Here, examples of documents disclosing prior art related to the XAS method using XAFS include the following Non-Patent Document 1. The analysis method described in Non-Patent Document 1 involves relatively and visually (i.e., artificially) comparing known spectral data with the X-ray absorption spectral data for analysis.

[0005] K. Shinoda, T. Taguchi, and S. Suzuki, “Analysis of Local Structure and Chemical State by Using In-house XAFS”, Tohoku Daigaku Tagen Busshitsu Kagaku Kenkyusho Sozai Kogaku Kenkyu Iho, vol.63, issue 1-2, pp. 77-85, 2008.

[0006] However, the conventional XAS methods, including the analytical method described in Non-Patent Document 1, have been pointed out to have the following problems (A) to (E).

[0007] (a) As an XAS method, a method for analyzing or describing the characteristics of the X-ray absorption spectrum itself corresponding to the amount of absorbed X-rays in the target substance has not yet been established.

[0008] (i) To date, no evidence has been found to prove that the information indicating the valence and bonding state is necessarily contained in the XANES region, and that the information indicating the interatomic distance and coordination number is necessarily contained in the EXAFS region.

[0009] (c) The analytical method disclosed in the above-mentioned Non-Patent Document 1, which involves a relative and visual comparison with known (existing) X-ray absorption spectra corresponding to XANES, does not follow a unified analytical rule and is largely dependent on the analyst's experience and intuition. This results in a problem of variability in analytical results depending on the analyst. In other words, since the analysis is performed artificially, it is also problematic in that the analyst's own subjective desires cannot be eliminated. For example, if the analyst himself predicts the valence of an unknown target substance in advance, the analyst's "prediction bias" will be applied to the XAFS analysis, making it impossible to fully objectively determine the valence based on the X-ray absorption spectrum data.

[0010] (e) There is currently no technology that can automatically determine the valence, etc., of a target substance, and as a result, the time cost required to analyze or interpret a single X-ray absorption spectrum is enormous.

[0011] (e) The applications (software) currently in use for XAFS analysis are specialized in processing data analysis of X-ray absorption spectra, and only have the function of supporting the analysis of analysts or researchers, and cannot directly perform tasks such as determining valence by themselves.

[0012] Therefore, the present invention has been made in consideration of the above problems (A) to (E), and one example of the object of the present invention is to provide an X-ray analysis information processing device and an X-ray analysis information processing method that can confirm the characteristics of a target substance as an ionic compound based on the amount of X-ray absorption in a short period of time while eliminating human factors, as well as a program for the X-ray analysis information processing and a recording medium on which the program is recorded.

[0013] In order to solve the above problem, the present invention provides a spectroscopic analysis system comprising: an acquisition unit, such as an absorption data input unit, that acquires absorption information indicating the absorption of X-rays in a target substance for spectroscopic analysis; an extraction unit, such as a XANES region feature extraction unit, that extracts, based on the acquired absorption information, feature quantities in the relationship between the energy of X-rays irradiated to the target substance and the absorption quantity when the target substance is irradiated with X-rays of that energy, from the relationship; a detection unit, such as an oxide / valence determination unit, that detects characteristics of the target substance based on feature quantity information indicating the extracted feature quantities; and an output unit, such as a result display control unit, that outputs the detected characteristics, wherein the target substance is either a metal, an ionic compound of the metal, or a hydrate of the ionic compound; the feature quantities include at least the maximum absorption quantity in the relationship; and the detected characteristics are whether the target substance is an ionic compound or not, and, if the target substance is an ionic compound, the valence.

[0014] In order to solve the above-mentioned problems, the invention of claim 8 is an X-ray analysis information processing method executed in an X-ray analysis information processing apparatus equipped with an acquisition means such as an absorption amount data input unit, an extraction means such as a XANES region feature amount extraction unit, a detection means such as an oxide / valence determination unit, and an output means such as a result display control unit, the method comprising: an acquisition step of acquiring absorption amount information indicating the amount of absorption of X-rays for spectroscopic analysis in a target substance by the acquisition means; and a step of calculating, based on the acquired absorption amount information, a feature amount in the relationship between the energy of the X-rays irradiated to the target substance and the absorption amount when the target substance is irradiated with X-rays of that energy. The method includes an extraction step of extracting from the relationship using the extraction means, a detection step of detecting characteristics of the target substance using the detection means based on feature information indicating the extracted feature, and an output step of outputting the detected characteristics using the output means, wherein the target substance is either a metal, an ionic compound of the metal, or a hydrate of the ionic compound, the feature includes at least the maximum value of the absorption amount in the relationship, and the detected characteristics are whether or not the target substance is an ionic compound, and the valence if the target substance is an ionic compound.

[0015] In order to solve the above problem, the invention described in claim 9 is a program for X-ray analysis information processing that causes a computer included in an X-ray analysis information processing device equipped with output means such as a result display control unit to function as: acquisition means for acquiring absorption amount information indicating the absorption amount of X-rays used for spectroscopic analysis in a target substance; extraction means for extracting, from the relationship between the energy of the X-rays irradiated to the target substance and the absorption amount when X-rays of that energy are irradiated to the target substance based on the acquired absorption amount information; detection means for detecting characteristics of the target substance based on feature amount information indicating the extracted feature amount; and output control means for outputting the detected characteristics to the output means, wherein the target substance is either a metal, an ionic compound of the metal, or a hydrate of the ionic compound; the feature amount includes at least the maximum absorption amount in the relationship; and the detected characteristics are whether the target substance is an ionic compound or not, and, if the target substance is an ionic compound, its valence.

[0016] In order to solve the above-mentioned problems, the invention described in claim 10 is characterized in that the X-ray analysis information processing program described in claim 9 is recorded so as to be readable by the computer.

[0017] According to the invention described in claim 1 or any one of claims 8 to 10, the characteristics of a target substance are automatically detected and output based on a feature quantity in the relationship between the energy of X-rays irradiated to the target substance and the amount of X-rays of that energy absorbed in the target substance. In this case, the target substance is either a metal, an ionic compound of the metal, or a hydrate of the ionic compound, and the feature quantity includes at least the maximum value of the absorption quantity in the relationship. Furthermore, the detected characteristics are whether the target substance is an ionic compound or not, and, if the target substance is an ionic compound, its valence. Therefore, the characteristics of the target substance as an ionic compound based on the amount of X-ray absorption can be confirmed in a short time while eliminating human factors.

[0018] In order to solve the above problem, the invention described in claim 2 is an X-ray analysis information processing device described in claim 1, wherein the extraction means extracts a plurality of predetermined feature amounts that depend on the type of ionic compound being analyzed but do not depend on the type of metal being analyzed, and the detection means is configured to detect the characteristics of the target substance based on the feature amount information indicating each of the plurality of feature amounts.

[0019] According to the invention described in claim 2, in addition to the effects of the invention described in claim 1, the characteristics of the target substance are detected based on feature information indicating each of a plurality of predetermined feature amounts that depend on the type of ionic compound being analyzed but do not depend on the type of metal being analyzed, so that the characteristics can be detected and output with high accuracy.

[0020] In order to solve the above-mentioned problems, the invention of claim 3 provides an X-ray analysis information processing apparatus according to claim 2, wherein the plurality of feature quantities when the ionic compound is an oxide are (i) an absorption coefficient at a maximum value of the absorption amount in X-ray absorption near edge structure (XANES) as the relationship, (ii) an absorption coefficient at an absorption edge of the absorption amount in the XANES, (iii) a peak width of the absorption amount determined by the maximum value and a minimum value of the absorption amount corresponding to the lower limit value of the energy in the XANES, (iv) a maximum of a radial distribution function in extended X-ray absorption fine structure (EXAFS) as the relationship after Fourier transform, (i) a maximum value of the target substance, (v) an interatomic distance corresponding to the maximum value in the EXAFS, and (vi) a plurality of physical quantities preset corresponding to the oxide, and the detection means is configured to detect whether or not the target substance has become the oxide based on (i), (ii), (iv), (v), and a portion of (vi), and to detect the valence when the target substance has become the oxide based on the detection result of whether or not the target substance has become the oxide, and (i), (ii), (iii), (iv), (v), and another portion of (vi).

[0021] According to the invention of claim 3, in addition to the effects of the invention of claim 2, when an ionic compound is an oxide, the multiple feature amounts are (i) to (vi), and whether or not the target substance is an oxide is detected based on part of (i), (ii), (iv), (v), and (vi). Furthermore, the valence of the target substance when it is an oxide is detected based on the detection result of whether or not the target substance is an oxide and another part of (i), (ii), (iii), (iv), (v), and (vi). Therefore, the characteristics of the target substance as an oxide can be detected and output with high accuracy.

[0022] In order to solve the above problem, the invention of claim 4 provides an X-ray analysis information processing apparatus according to any one of claims 1 to 3, wherein the output means comprises display means such as a liquid crystal display, a first operation unit operated when displaying the relationship on the display means, a second operation unit operated when displaying a XANES spectrum showing XANES as the relationship on the display means, and a third operation unit operated when displaying an EXAFS spectrum showing EXAFS as the relationship on the display means, a first display control means such as a result display control unit that displays these on the display means, a first connection operation unit between the first operation unit and the second operation unit on the display means, and a second connection operation unit between the first operation unit and the third operation unit on the display means, The system includes second display control means such as a result display control unit that displays a third connection operation unit at a position between the second operation unit and the third operation unit, and information display control means such as a result display control unit that displays the relationship on the display unit when the first operation unit is operated, displays the XANES spectrum on the display unit when the second operation unit is operated, displays the EXAFS spectrum on the display unit when the third operation unit is operated, displays the relationship and the XANES spectrum in correspondence with each other on the display unit when the first connection operation unit is operated, displays the relationship and the EXAFS spectrum in correspondence with each other on the display unit when the second connection operation unit is operated, and displays the XANES spectrum and the EXAFS spectrum in correspondence with each other on the display unit when the third connection operation unit is operated.

[0023] According to the invention of claim 4, in addition to the effects of the invention of any one of claims 1 to 3, a first operation unit, a second operation unit, a third operation unit, a first connection operation unit, a second connection operation unit, and a third connection operation unit are displayed. When the first operation unit is operated, a relationship between X-ray energy and its absorption amount is displayed, when the second operation unit is operated, a XANES spectrum is displayed, when the third operation unit is operated, an EXAFS spectrum is displayed, when the first connection operation unit is operated, the relationship and the XANES spectrum are displayed so as to correspond to each other, when the second connection operation unit is operated, the relationship and the EXAFS spectrum are displayed so as to correspond to each other, and when the third connection operation unit is operated, the XANES spectrum and the EXAFS spectrum are displayed so as to correspond to each other, so that the characteristics of the target substance can be displayed in an easily recognizable manner.

[0024] In order to solve the above problem, the invention described in claim 5 is the X-ray analysis information processing device described in claim 4, wherein the first display control means displays the first operation unit, the second operation unit, and the third operation unit so that the first operation unit, the second operation unit, and the third operation unit are respectively positioned at each vertex of a triangle on the display means, and the second display control means is configured to display the first connection operation unit as a first side of the triangle connecting the first operation unit and the second operation unit on the display means, display the second connection operation unit as a second side of the triangle connecting the first operation unit and the third operation unit on the display means, and display the third connection operation unit as a third side of the triangle connecting the second operation unit and the third operation unit on the display means.

[0025] According to the invention described in claim 5, in addition to the effect of the invention described in claim 4, the first operation unit, the second operation unit, and the third operation unit are displayed so as to be positioned at each vertex of a triangle, and the first connection operation unit, the second connection operation unit, and the third connection operation unit are displayed as each side of the triangle consisting of the first operation unit, the second operation unit, and the third operation unit, so that the properties of the target substance can be displayed in a way that makes it easy to intuitively recognize them.

[0026] In order to solve the above problem, the invention described in claim 6 is an X-ray analysis information processing device described in claim 4, wherein the information display control means is configured to superimpose the relationship and the XANES spectrum on the display means when the first connection operation unit is operated, to superimpose the relationship and the EXAFS spectrum on the display means when the second connection operation unit is operated, and to superimpose the XANES spectrum and the EXAFS spectrum on the display means when the third connection operation unit is operated.

[0027] According to the invention described in claim 6, in addition to the effects of the invention described in claim 4, when the first connection operation unit is operated, the above relationship and the XANES spectrum are displayed so as to overlap, when the second connection operation unit is operated, the above relationship and the EXAFS spectrum are displayed so as to overlap, and when the third connection operation unit is operated, the XANES spectrum and the EXAFS spectrum are displayed so as to overlap, so that the characteristics of the target substance can be displayed in a way that makes them easier to recognize.

[0028] In order to solve the above problem, the invention described in claim 7 is an X-ray analysis information processing device described in claim 3, wherein the output means further includes a display means and a third display control means such as a result display control unit that displays a slider-type lower limit value setting unit that is operated when setting the lower limit value on the display means, and the detection means is configured to detect the valence based on the detection result of whether the target substance has become the oxide or not, (i), (ii), (iii), which is the peak width having the minimum value determined using the lower limit value after setting, (iv), (v), and another part of (vi).

[0029] According to the seventh aspect of the invention, in addition to the effects of the third aspect, a lower limit setting section is displayed that is operated when setting a lower limit value for the X-ray energy that determines the peak width as the characteristic amount of (iii), and the valence of the target substance in the case where the target substance is an oxide is detected based on the detection result of whether or not the target substance is an oxide, (i), (ii), and other parts of (iii), (iv), (v), and (vi), which are the peak widths determined by the minimum value of the absorption amount corresponding to the arbitrarily set lower limit value, so that the characteristics as an oxide can be detected and output more accurately.

[0030] According to the present invention, the characteristics of a target substance are automatically detected and output based on a feature quantity in the relationship between the energy of X-rays irradiated to the target substance and the amount of X-rays of that energy absorbed by the target substance. In this case, the target substance is either a metal, an ionic compound of the metal, or a hydrate of the ionic compound, and the feature quantity includes at least the maximum value of the absorption amount in the relationship. Furthermore, the detected characteristics are whether the target substance is an ionic compound or not, and, if the target substance is an ionic compound, its valence.

[0031] Therefore, the characteristics of the target substance as an ionic compound based on the amount of X-ray absorption can be confirmed in a short time while eliminating artificial factors.

[0032] 1A and 1B are block diagrams showing a schematic configuration of an XAS system according to an embodiment, where (a) is the block diagram and (b) is a diagram illustrating the contents of a feature table according to an embodiment.

[0024] Figures illustrating feature values ​​according to an embodiment, where (a) is a diagram illustrating feature values ​​in a XANES spectrum according to an embodiment, and (b) is a diagram illustrating feature values ​​in an EXAFS spectrum according to an embodiment.

[0025] Figures are a flowchart showing XAS information processing according to an embodiment.

[0026] Figures showing feature values ​​used for oxide determination in XAS information processing according to an embodiment, where (a) is a diagram illustrating the feature values ​​and (b) is a diagram illustrating feature values ​​used for valence determination in the XAS information processing.

[0027] Figure 1I shows an example display of the results of XAS information processing according to an embodiment, where (a) is a diagram illustrating a first example display and (b) is a diagram illustrating a second example display.

[0028] Figure 1II shows an example display of the results of XAS information processing according to an embodiment, where (a) is a diagram illustrating a third example display and (b) is a diagram illustrating a fourth example display. 11A and 11B are diagrams (III) showing examples of displaying the results of XAS information processing in the embodiment, where FIG. 11A is a diagram showing the fifth example of the display, and FIG. 11B is a diagram showing the sixth example of the display.

[0033] Next, an embodiment of the present invention will be described in detail with reference to FIGS. 1 to 7. The embodiment described below is an embodiment in which the present invention is applied to an XAS system that analyzes the characteristics of a target substance using an XAS method. The XAS system of the embodiment analyzes the following two characteristics of the target substance: (I) whether the target substance, which is a metal, is in the form of an oxide, which is an example of an ionic compound; and (II) the valence if the target substance is an oxide. In the following description, the term "ionic compound" includes its hydrate.

[0034] Fig. 1 is a block diagram showing a schematic configuration of an XAS system according to an embodiment, Fig. 2 is a diagram illustrating an example of characteristic quantities according to an embodiment, Fig. 3 is a flowchart showing XAS information processing according to an embodiment, Fig. 4 is a diagram showing characteristic quantities used for oxide determination in the XAS information processing, etc. Furthermore, Figs. 5 to 7 are diagrams each showing an example of displaying the results of the XAS information processing according to an embodiment.

[0035] 1A, the XAS system SS of the embodiment is configured with an XAS apparatus C having the same configuration as a conventional XAS apparatus, and the analytical information processing apparatus S of the embodiment. In this case, the analytical information processing apparatus S corresponds to an example of the "X-ray analytical information processing apparatus" of the present invention.

[0036] The analytical information processing device S of the embodiment is specifically configured by a personal computer or the like, and is configured by an absorption amount data input unit 1 including an interface connected to the XAS device C, a processing unit 2 consisting of a CPU (Central Processing Unit), a ROM (Read Only Memory), a RAM (Random Access Memory), etc., a recording unit 3 consisting of a HDD (Hard Disc Drive) or an SSD (Solid State Drive) etc. and in which the feature table T of the embodiment is non-volatilely recorded, a display 4 consisting of a liquid crystal display or the like, and an operation unit 5 consisting of a keyboard, a mouse, etc. In the above configuration, the absorption amount data input unit corresponds to an example of the "acquisition means" of the present invention, and the display 4 corresponds to an example of the "output means" of the present invention.

[0037] The processing unit 2 is composed of a spectroscope 2A, a XANES region feature extractor 2B, an EXAFS region feature extractor 2C, an oxide / valence determination unit 2D, and a result display controller 2E connected to the display 4. In this case, the spectroscope 2A, the XANES region feature extractor 2B, the EXAFS region feature extractor 2C, the oxide / valence determination unit 2D, and the result display controller 2E may each be realized by a hardware logic circuit constituting the processing unit 2, or may be realized in software by the processing unit 2 reading and executing a program that corresponds to the XAS information processing of the embodiment described later and that is pre-recorded in the recording unit 3, for example. The spectrometry unit 2A, the XANES region feature extraction unit 2B, and the EXAFS region feature extraction unit 2C constitute an example of the "extraction means" of the present invention, the oxide / valence determination unit 2D corresponds to an example of the "detection means" of the present invention, the result display control unit 2E corresponds to an example of the "first display control means," an example of the "second display control means," an example of the "third display control means," and an example of the "information display control means" of the present invention, and together with the display 4 constitute an example of the "output means" of the present invention.

[0038] In the XAS system SS of the embodiment having the above configuration, the XAS apparatus C irradiates a target substance to be analyzed with X-rays whose energy varies within a predetermined range, and outputs absorption amount data indicating the amount of X-ray absorption in the target substance to the absorption amount data input unit 1 of the analytical information processing device S. The absorption amount data input unit 1 of the analytical information processing device S may acquire the absorption amount data by directly outputting (directly transmitting) the absorption amount data from the XAS apparatus C to the analytical information processing device S, as shown in FIG. 1 . Alternatively, the absorption amount data generated by the XAS apparatus C may be temporarily recorded in, for example, a USB (Universal Serial Bus) memory, and the absorption amount data recorded in the USB memory may be read by the absorption amount data input unit 1 to acquire the absorption amount data. In the following description, the energy of the X-rays irradiated to the target substance in the XAS apparatus C of the embodiment will be simply referred to as "irradiation energy." Next, the absorption data input unit 1 of the analytical information processing device S acquires the absorption data output from the XAS device C and outputs it to the spectrum generation unit 2A of the processing unit 2. Then, the spectrum generation unit 2A generates X-ray absorption spectra corresponding to the absorption data for each of the absorption data in the XANES region and the absorption data in the EXAFS region using a conventional method.

[0039] More specifically, the spectroscope 2A extracts absorption data corresponding to the XANES region from the absorption data acquired by the absorption data input unit 1 for the XANES region. Then, based on the extracted absorption data, the spectroscope 2A generates an X-ray absorption spectrum (without Fourier transform processing) from the extracted absorption data, with the horizontal axis representing the irradiation energy and the vertical axis representing the normalized absorption coefficient obtained by normalizing the extracted absorption data, as shown in FIG. 2( a) . More specifically, the spectroscope 2A generates an X-ray absorption spectrum of a region with a steep peak from the X-ray absorption spectrum obtained by performing so-called background removal processing and normalization processing on the absorption data acquired by the absorption data input unit 1. The spectroscope 2A then outputs the X-ray absorption spectrum data corresponding to the absorption data in the XANES region thus generated to the XANES region feature extraction unit 2B. In the following description, the X-ray absorption spectrum corresponding to the absorption amount data in the XANES region will be simply referred to as the "XANES region absorption spectrum."

[0040] On the other hand, the spectrum generator 2A extracts absorption data corresponding to the EXAFS region from the absorption data acquired by the absorption data input unit 1. The spectrum generator 2A then performs a Fourier transform on the absorption data corresponding to the EXAFS region, and based on the results of the Fourier transform, generates an X-ray absorption spectrum, as shown in FIG. 2B, with the interatomic distance R (unit: angstroms) on the horizontal axis and the radial distribution function (RDF) for each interatomic distance on the vertical axis. More specifically, the spectrum generator 2A extracts only the X-ray absorption spectrum corresponding to a region with irradiation energy higher than the XANES region from the X-ray absorption spectrum obtained by performing the background removal and normalization processes on the absorption data acquired by the absorption data input unit 1, and generates X-ray absorption spectrum data by performing a Fourier transform on the extracted X-ray absorption spectrum. The spectrum generator 2A then outputs the X-ray absorption spectrum data thus generated, which corresponds to the absorption data in the EXAFS region, to the EXAFS region feature extractor 2C. Note that in FIG. 2B, no X-ray absorption spectrum corresponding to the absorption data in the EXAFS region exists in the region where the interatomic distance R on the horizontal axis is longer than 10 angstroms. In the following description, the X-ray absorption spectrum corresponding to the absorption data in the EXAFS region will be simply referred to as the "EXAFS region absorption spectrum."

[0041] Here, in the XAS of the embodiment, we will explain how the spectrumr 2A extracts absorption amount data corresponding to a certain irradiation energy region in the absorption amount data acquired by the absorption amount data input unit 1 as absorption amount data corresponding to the XANES region, and how the spectrumr 2A extracts absorption amount data corresponding to a certain other irradiation energy region as absorption amount data corresponding to the EXAFS region. This point boils down to how to set the boundary between the absorption amount data corresponding to the XANES region and the absorption amount data corresponding to the EXAFS region.

[0042] First, there are currently no strict rules regarding how to set the boundary between absorption data corresponding to the XANES region and absorption data corresponding to the EXAFS region. However, it is generally understood that absorption data in the XANES region presents an X-ray absorption spectrum, such as the one shown in Figure 2(a), mainly due to the superposition of electronic transition spectra, and is used to analyze the valence and chemical form of a target substance. Such absorption data in the XANES region is considered to be absorption data corresponding to a relatively narrow range of irradiation energies, from the irradiation energy at which absorption of X-rays irradiated onto the target substance begins by the target substance to an irradiation energy of about 50 electron volts (eV).

[0043] In contrast, the absorption data in the EXAFS region exhibits an X-ray absorption spectrum, as shown in FIG. 2(b), after the Fourier transform, due to the overlap of electron waves generated as a result of electrons (photoelectrons) ejected from atoms hitting surrounding materials and traveling. Such absorption data in the EXAFS region is used to analyze structures at the atomic level (i.e., what elements are present, at what distances, and in what amounts, etc.). The absorption data in the EXAFS region corresponds to a relatively wide range of irradiation energies, from an irradiation energy approximately 50 electron volts (eV) above the irradiation energy at which absorption of X-rays by the target material begins to approximately 1,000 electron volts (eV). Based on the above general understanding, in the present invention, the boundary between the absorption data corresponding to the XANES region and the absorption data corresponding to the EXAFS region is set to 50 electron volts (eV) above the irradiation energy at which absorption of X-rays by the target material begins (the origin in FIG. 2(a)).

[0044] Next, the XANES region feature extraction unit 2B, which acquires the XANES region absorption spectrum data from the spectroscope 2A, extracts from the data a plurality of feature quantities characterizing the XANES region absorption spectrum, which are preset for when the target substance is an oxide ionic compound. Similarly, the EXAFS region feature extraction unit 2C, which acquires the EXAFS region absorption spectrum data from the spectroscope 2A, extracts from the data a plurality of feature quantities characterizing the EXAFS region absorption spectrum, which are preset for when the target substance is an oxide ionic compound. Information indicating each of the feature quantities corresponding to the inventors' research results to date is preset for each type of ionic compound to be analyzed by the XAS apparatus C and is non-volatilely stored in the storage unit 3 as a feature table T.

[0045] Here, the feature amounts of the embodiment, which are recorded in the recording unit 3 as the feature amount table T and which differ for each type of ionic compound containing an oxide, will be specifically described with reference to FIG.

[0046] As illustrated in FIG. 1B , the feature quantities of the embodiment are preset for each type of ionic compound, and which of ten types of feature quantities as X-ray absorption spectra to use for XAS is recorded in advance as a feature quantity table T in the recording unit 3. Specifically, which of the "peak minimum," "peak absorption edge," "peak maximum," and "peak width" in the XANES region to use for XAS is described in the feature quantity table T for each type of ionic compound. Also, which of the "peak number," "peak center," "peak maximum," "peak maximum interatomic distance," and "peak interatomic distance minimum" in the EXAFS region to use for XAS is described in the feature quantity table T for each type of ionic compound. Furthermore, which "physical quantity," which differs for each ionic compound, to use for XAS is described in the feature quantity table T for each type of ionic compound.

[0047] Among these, the peak maximum for the XANES region is the data point at which the normalized absorption coefficient (indicated as "Norm. Abs." in FIG. 2( a) ; hereinafter, simply referred to as "normalized absorption coefficient") in the XANES region of the X-ray absorption spectrum is maximum. Next, the peak minimum for the XANES region is the data point at which the normalized absorption coefficient is minimum within the peak (maximum) of the normalized absorption coefficient in the XANES region, with the peak maximum as its apex. Next, the peak absorption edge for the XANES region is the value of the normalized absorption coefficient at which the first derivative of the change in the normalized absorption coefficient in the peak is maximum. Finally, the peak width for the XANES region is the difference between the irradiation energy corresponding to the peak minimum and the peak maximum in the peak. Note that, in determining the valence of nitrates, which will be described later as a type of ionic compound, the "peak slope" for the XANES region is used as a feature instead of the peak width for the XANES region. In this case, the slope of the peak in the XANES region is a characteristic quantity defined as the difference between the peak maximum point in the XANES region and the peak minimum point in the XANES region divided by the peak width in the XANES region (i.e., the slope of the peak in the XANES region = the difference between the peak maximum point in the XANES region and the peak minimum point in the XANES region ÷ the peak width in the XANES region) (see Figure 1(b) and "(slope)" in Figure 4(b) described below).

[0048] On the other hand, the peak maximum point for the EXAFS region is the data point at which the radial distribution function (see the vertical axis in FIG. 2( b) ) corresponding to the interatomic distance in the EXAFS region of the X-ray absorption spectrum is maximum, where the interatomic distance is in the range of 1 angstrom (Å) to 6 angstroms. The reason for limiting the interatomic distance to the range of 1 angstrom to 6 angstroms when setting the peak maximum point for the EXAFS region is that, when considering the range that is "chemically meaningful" in the XAS of the embodiment, it is reasonable to set the interatomic distance range as described above and determine the peak maximum point within that range. The number of peaks for the EXAFS region is the number of peaks in the EXAFS region absorption spectrum where the corresponding interatomic distance is in the range of 1 angstrom to 6 angstroms (see FIG. 2( b) ). The peak midpoint for the EXAFS region is the median of the radial distribution function (see the vertical axis in FIG. 2( b) ) corresponding to each apex of each peak detected in the EXAFS region. Here, the median refers to a so-called statistical quantity, "Median." For example, if the radial distribution function values ​​of the vertices of each peak detected in the EXAFS region are "0," "1," "6," "9," and "13," the peak median for the EXAFS region is "6." Next, the peak maximum interatomic distance for the EXAFS region is the interatomic distance corresponding to the peak maximum. Finally, the peak minimum interatomic distance for the EXAFS region is the minimum value of the interatomic distances corresponding to each peak detected in the EXAFS region.

[0049] Next, the physical quantities described in the feature quantity table T as common to the XANES region absorption spectrum and the EXAFS region absorption spectrum are physical quantities that are preset for each type of ionic compound. For example, for oxides described in the feature quantity table T, the physical quantities used are "van der Waals radius," "heat of fusion," "atomic energy calculated by density functional theory," and "valence electron deficiency."

[0050] With the feature value table T as described above stored in the storage unit 3, the XANES region feature value extraction unit 2B of the analytical information processing apparatus S of the embodiment for analyzing the above (I) and (II) by XAS references the feature value table T and extracts the "peak maximum," "peak absorption edge," and "peak width" as multiple feature values ​​characterizing the XANES region absorption spectrum when the ionic compound is an oxide. More specifically, as shown in FIG. 2( a), the XANES region feature value extraction unit 2B extracts the peak maximum (PMA), peak absorption edge (PEA), and peak width (PW) in the XANES region absorption spectrum from the XANES region absorption spectrum data.

[0051] On the other hand, the EXAFS region feature extraction unit 2C of the embodiment refers to the feature table T and extracts "peak maximum points" and "peak maximum point interatomic distances" as multiple feature amounts characterizing the EXAFS region absorption spectrum when the ionic compound is an oxide. More specifically, as shown in FIG. 2B, the EXAFS region feature extraction unit 2C extracts the peak maximum points My and the peak maximum point interatomic distances Myx in the EXAFS region absorption spectrum where the interatomic distances are in the range of 1 angstrom to 6 angstroms.

[0052] Here, the features of the present invention of the XANES region feature extractor 2B that extracts the peak width PW will be described in detail together with the methods for extracting the peak maximum PMA and the peak minimum PMnA in the XANES region.

[0053] As described above, the peak width PW in the embodiment is the difference between the irradiation energy corresponding to the peak minimum P MnA (see FIG. 2( a)) in the peak of the X-ray absorption spectrum having the peak maximum P MA as its apex, and the irradiation energy corresponding to the peak maximum P M A in the peak. Therefore, in order to extract the peak width PW, it is necessary to extract the peak maximum P M A and the peak minimum P MnA illustrated in FIG. 2( a) from the XANES region absorption spectrum.

[0054] Therefore, for the peak maximum point PMA, the XANES region feature extraction unit 2B first extracts multiple local maxima of the normalized absorption coefficient in the region of the XANES region absorption spectrum illustrated in FIG. 2( a) where the irradiation energy is higher than the peak absorption edge PEA, and temporarily records the normalized absorption coefficients of each of the extracted local maxima as a set in the recording unit 3. Next, the XANES region feature extraction unit 2B extracts the maximum normalized absorption coefficient among these local maxima. Thereafter, the XANES region feature extraction unit 2B extracts the normalized absorption coefficient of the local maximum point closest to the peak absorption edge PEA in terms of irradiation energy as the peak maximum point PMA in the XANES region. Note that if only one local maximum point is extracted, the XANES region feature extraction unit 2B designates that single local maximum point as the peak maximum point PMA. On the other hand, if the normalized absorption coefficients in the set of maximum values ​​tend to monotonically increase or decrease, the XANES region feature extraction unit 2B determines the data point with the maximum value in the set as the peak maximum point PMA. More specifically, for example, if the coordinates of the peak absorption edge PEA, described as (irradiation energy, normalized absorption coefficient), are (8200, 0.50), and the coordinates of the extracted multiple maxima are (8350, 1.12), (8400, 1.17), (8450, 1.08), (8500, 1.13), and (8550, 1.09), respectively, the data points that can be the maximal values ​​of the normalized absorption coefficients at these coordinates are (8400, 1.17) and (8500, 1.13), and of these, the data point (maximum) at (8400, 1.17), which has an irradiation energy close to that of the peak absorption edge PEA, is extracted by the XANES region feature extraction unit 2B as the peak maximum point PMA.

[0055] Next, for the peak minimum PMnA, the XANES region feature extraction unit 2B calculates the average (so-called moving average) of three consecutive normalized absorption coefficients for the region immediately before the X-ray absorption spectrum maximum in the XANES region (i.e., the region likely to include the peak minimum PMnA). The XANES region feature extraction unit 2B then extracts the data point of the normalized absorption coefficient whose value first exceeds 0.05 as the peak minimum PMnA. More specifically, suppose that the XANES region absorption spectrum (see FIG. 2( a)) has five data points, each with coordinates described as (irradiation energy, normalized absorption coefficient), at (8050, 0.03), (8100, 0.04), (8150, 0.05), (8200, 0.06), and (8250, 0.07). In this case, the three consecutive values ​​for the normalized absorption coefficient are (0.03 / 0.04 / 0.05), (0.04 / 0.05 / 0.06), and (0.05 / 0.06 / 0.07). Of these, the data point (0.04 / 0.05 / 0.06) is the first data point for which the moving average exceeds 0.05, so XANES region feature extraction unit 2B extracts the data point (8200, 0.06) as the peak minimum point PMnA. The threshold value of "0.05" used to extract the peak minimum point PMnA is a value empirically obtained as a result of experiments and studies by the inventors of the present application.

[0056] Here, if there are data points in the XANES region absorption spectrum whose moving average is 0.05 or greater in the region of irradiation energy lower than the peak, including the peak maximum point PMA and the peak minimum point PMnA, which are considered noise, the XANES region feature extraction unit 2B may erroneously extract these noise data points, which are unrelated to the actual peak, as the peak minimum point PMnA. To avoid this erroneous extraction, in the analytical information processing device S of this embodiment, data points in the XANES region absorption spectrum that lie between the origin and a predetermined number of data points are excluded from the extraction process of the peak minimum point PMnA by the XANES region feature extraction unit 2B. For this reason, as will be described later, the number of data points from the origin to be excluded can be preset as a variable Mdp by, for example, an administrator of the analytical information processing device S. For example, if the variable Mdp is set to "20," the XANES region feature extraction unit 2B estimates that the first 20 data points from the origin in the X-ray absorption spectrum shown in Figure 2A contain noise, and excludes these 20 data points from the extraction process for peak minimum points PMnA. In other words, the variable Mdp in this case serves as a lower limit for the number of data points that can be extracted as peak minimum points PMnA.

[0057] By the above-described processing, the peak maximum point PMA and the peak minimum point PMnA in the XANES region are extracted by the XANES region feature quantity extraction unit 2B, and further the peak width PW is extracted as the difference between the irradiation energies corresponding to these (i.e., the horizontal axis in FIG. 2( a)). Data indicating the extracted peak maximum point PMA, peak absorption edge PEA, peak width PW, and peak minimum point PMnA are then output to the oxide / valence determination unit 2D.

[0058] Next, the extraction of the peak maximum point My and the peak maximum point interatomic distance Myx from the EXAFS region absorption spectrum by the EXAFS region feature extraction unit 2C of this embodiment will be specifically described. That is, first, the EXAFS region feature extraction unit 2C extracts, from among the multiple peaks contained in the X-ray absorption spectrum illustrated in FIG. 2B , multiple peaks in the X-ray absorption spectrum whose interatomic distances are in the range of 1 angstrom to 6 angstroms, for example, using a technique that has been conventionally known as an open library. Then, among the extracted peaks, the data point with the largest radial distribution function of the corresponding interatomic distance is extracted as the peak maximum point My by the EXAFS region feature extraction unit 2C, and the interatomic distance corresponding to the extracted peak maximum point My is then extracted as the peak maximum point interatomic distance Myx by the EXAFS region feature extraction unit 2C. As a result, data indicating the extracted peak maximum point My and peak maximum point interatomic distance Myx are output to the oxide / valence determination unit 2D.

[0059] Next, the oxide / valence determination unit 2D, which has acquired the data indicating the peak maximum point PMA, the peak absorption edge PEA, the peak width PW, the peak minimum point PMA, the peak maximum point My, and the peak maximum point interatomic distance Myx, determines whether the target substance of the embodiment is an oxide and, if the target substance is an oxide, the valence thereof, using a machine learning algorithm (e.g., a Random Forest Classifier) ​​that has been trained using so-called teacher data corresponding to each of the past data, and outputs the determination results to the result display control unit 2E. More specifically, the teacher data is a case in which the metal analyzed by the XAS apparatus C of the embodiment is correctly determined to be an oxide and, if the metal is an oxide, the valence thereof, using each of the past data and the physical quantities of the oxide, namely, the van der Waals radius, the heat of fusion, the atomic energy calculated by the density functional theory, and the number of valence electrons missing. Here, when the target substance is iron, the physical quantities used as the dictionary of training data are specifically as follows: the van der Waals radius is 244 angstroms, the heat of fusion is 13.81 joules / mol, the atomic energy calculated by the density functional theory is −8.28548436 electron volts (eV), and the number of valence electrons deficient is 4.

[0060] Then, in determining (I) above, the oxide / valence determination unit 2D uses the data indicating the peak maximum point PMA, the data indicating the peak absorption edge PEA, the data indicating the peak maximum point My, the data indicating the peak maximum point interatomic distance Myx, and the van der Waals radius as the physical quantity to perform the determination using the machine learning algorithm (see FIG. 2(a) and FIG. 4(a) described below). On the other hand, in determining (II) above, the oxide / valence determination unit 2D uses the data indicating the peak maximum point PMA, the data indicating the peak absorption edge PEA, the data indicating the peak width PW, the data indicating the peak maximum point My, the data indicating the peak maximum point interatomic distance Myx, and the heat of fusion, the atomic energy calculated by density functional theory, and the number of valence electrons insufficient as the physical quantity to perform the determination using the machine learning algorithm (see FIG. 2 and FIG. 4 described below).

[0061] More specifically, when the target substance is iron or its oxide, the iron containing oxide is generally elemental iron (Fe, 0 valent), iron(II) oxide (FeO, 2 valent), or iron(III) oxide (Fe ２ O ３ , trivalent) (note that the valence itself can also be monovalent and tetravalent to hexavalent). Regarding the determination of whether a target substance is an iron oxide, previous research by the inventors of the present application has revealed that the peak maximum point PMA, peak absorption edge PEA, peak maximum point My, and peak maximum point interatomic distance Myx each have the trends shown in Table 1 below. That is, qualitatively, it has been found that the peak absorption edge PEA tends to be "single element iron < iron oxides," the peak maximum point PMA tends to be "single element iron (also roughly 1.0 for other metals) < iron oxides (oxides of other metals are 1.0 or greater)," the peak maximum point My tends to be "single element iron > iron oxides," and the peak maximum point interatomic distance Myx tends to be "single element iron > iron oxides."

[0062] Therefore, the oxide / valence determination unit 2D compares the data indicating the peak maximum point PMA, the data indicating the peak absorption edge PEA, the data indicating the peak maximum point My, and the data indicating the peak maximum point interatomic distance Myx, which are obtained respectively from the XANES region feature extraction unit 2B and the EXAFS region feature extraction unit 2C, with the contents of Table 1 using the machine learning algorithm, thereby making the determination of (I) above.

[0063] In contrast, in determining the valence when the target substance is an iron oxide (determination (II) above), the oxide / valence determination unit 2D constructs two so-called classification models shown in (A) and (B) below to determine the valence. In this case, the oxide / valence determination unit 2D performs the valence determination for the classification model (A) below using a machine learning algorithm such as Voting Classifier, and performs the valence determination for the classification model (B) below using a machine learning algorithm such as Random Forest Classifier. (A) Classification of each valence (valences 0 to 6) for iron oxides (B) Classification of valences into three groups (a group of valence 0, a group of valences 1 to 3, and a group of valences 4 to 6) In other words, the oxide / valence determination unit 2D performs the determination of (I) above as a first-stage determination, and then performs a second-stage valence determination using the machine learning algorithms and classification models.

[0064] At this time, as in the case of Table 1, the inventors of the present application have found in their previous research that the peak maximum point PMA, peak absorption edge PEA, peak width PW, peak maximum point My, and peak maximum point interatomic distance Myx each have the trends shown in Table 2 below (note that, in addition to those listed in Table 2, the valence of iron oxides may also be monovalent, pentavalent, and hexavalent). In other words, qualitatively, the peak absorption edge PEA and peak maximum point PMA tend to be "maximum values ​​at trivalent and the value decreases as the valence approaches zero or hexavalent (the value range is narrow for pentavalent)", the peak width PW tends to be "minimum values ​​at divalent and the value increases as the valence approaches zero or hexavalent", and the peak maximum point My and peak maximum point interatomic distance Myx tend to be "smaller values ​​as the valence increases (only monovalent has a significantly smaller value)".

[0065] Therefore, the oxide / valence determination unit 2D compares the data indicating the peak maximum point PMA, the data indicating the peak absorption edge PEA, the data indicating the peak width PW, the data indicating the peak maximum point My, and the data indicating the peak maximum point interatomic distance Myx, which are obtained respectively from the XANES region feature extraction unit 2B and the EXAFS region feature extraction unit 2C, with the contents of Table 2 using the machine learning algorithm, thereby making the determination of (II) above after the determination of (I) above.

[0066] Furthermore, in parallel with the determination of (I) and the determination of (II), the oxide / valence determination unit 2D outputs to the result display control unit 2E data indicating the peak maximum point PMA, the peak absorption edge PEA, the peak minimum point PMnA, the peak maximum point My, and the peak maximum point interatomic distance Myx, the XANES region absorption spectrum data shown in Figure 2(a), the EXAFS region X-ray spectrum data shown in Figure 2(b), and the original absorption amount data acquired by the absorption amount data input unit 1. In the following description, the original absorption amount data acquired by the absorption amount data input unit 1 will be simply referred to as "raw data."

[0067] Next, the result display control unit 2E uses each determination result by the oxide / valence determination unit 2D and data indicating the peak maximum point PMA, etc. to display each determination result and the data, etc. on the display 4. Furthermore, when an instruction operation, etc. for the operation of the XAS system SS is performed on the operation unit 5, the operation unit 5 generates an operation signal corresponding to the instruction operation, etc. and outputs the operation signal to the processing unit 2. In this way, the processing unit 2 performs overall control of the operation of the analytical information processing apparatus S of the embodiment based on the operation signal.

[0068] Next, the XAS information processing of the embodiment executed by using the analytical information processing device S having the above-described configuration will be collectively described with reference to FIGS. 2 to 7. FIG.

[0069] The XAS information processing of the embodiment is initiated, for example, by turning on the power switch of the operation unit 5. When the XAS information processing of the embodiment is initiated, initial information indicating the type of metal the target substance is and the type of ionic compound it may be, is input into the operation unit 5, as shown in the corresponding flowchart in FIG. 3 . The processing unit 2 then acquires the initial information and temporarily records it in the recording unit 3 (step S1). In the case of the analytical information processing apparatus S of the embodiment, the initial information input here is that the type of ionic compound to be analyzed is an oxide, and that the metal of the target substance is, for example, iron. Next, the absorption data acquisition unit 1 of the processing unit 2 acquires the necessary absorption data from the XAS apparatus C and outputs it to the processing unit 21 (step S2). The spectroscopy unit 2A of the processing unit 2 then generates each X-ray absorption spectrum from the output absorption data (step S3, see FIG. 2 ).

[0070] Next, the XANES region feature extraction unit 2B and the EXAFS region feature extraction unit 2C of the processing unit 2 each determine feature quantities for performing the XAS of the embodiment by referring to the feature quantity table T stored in the storage unit 3 (step S4). In this embodiment, since the type of ionic compound is "oxide," the XANES region feature extraction unit 2B and the EXAFS region feature extraction unit 2C determine, as described above, each feature quantity marked with a circle in the "oxide (O)" row in FIG. 4( a) from the feature quantity table T for determining whether or not the compound is an oxide. More specifically, the XANES region feature extraction unit 2B and the EXAFS region feature extraction unit 2C determine, as the feature quantities, the peak maximum point PMA, the peak absorption edge PEA, the peak width PW, and the van der Waals radius, heat of fusion, and the atomic energy and valence electron deficiency calculated by density functional theory, which are physical quantities.

[0071] Furthermore, for determining the valence in the case of an oxide, the XANES region feature extraction unit 2B and the EXAFS region feature extraction unit 2C determine the feature marked with a circle in the "Oxide (O)" row in FIG. 4(b) from the feature table T. More specifically, the XANES region feature extraction unit 2B and the EXAFS region feature extraction unit 2C determine the peak maximum point PMA, the peak absorption edge PEA, the peak width PW, the peak maximum point My, the peak maximum point interatomic distance Myx, and the physical quantities. Furthermore, when determining the valence, information (flag) indicating whether the target substance is an ionic compound (oxide) is also used as a premise (see FIG. 4(b)).

[0072] Here, the inventors of the present application have found through research that the XAS system SS of the embodiment can determine whether a target substance is an ionic compound and, if so, its valence for ionic compounds such as fluorides, chlorides, bromides, iodides, nitrides, silicides, sulfides, carbonates, sulfates, nitrates, hydroxides, and tungstates, in addition to oxides, which are types of ionic compounds, as shown in FIGS. 1(b) and 4 . In this regard, the feature values ​​used for the above-mentioned determinations for ionic compounds other than oxides are indicated by a circle in the feature value table T shown in FIG. 1(b) in the section other than oxides. The feature values ​​used for determining whether a substance is an ionic compound (other than oxides) are indicated by a circle for each ionic compound in the section other than oxides in FIG. 4(a). Furthermore, the feature values ​​used for determining the valence for ionic compounds other than oxides are indicated by a circle for each ionic compound in the section other than oxides in FIG. 4(b). In determining the valence, nitrides and silicides indicated by diagonal lines in FIG. 4B include substances whose valence is inherently difficult to determine, and are therefore excluded from the targets for determining the valence.

[0073] 3 , once the feature quantities to be used in XAS have been determined (step S4), the XANES region feature quantity extraction unit 2B and the EXAFS region feature quantity extraction unit 2C extract the determined feature quantities from the XANES region absorption spectrum and the EXAFS region absorption spectrum, respectively (see FIG. 2 ), and output the extraction results to the oxide / valence determination unit 2D (steps S5 and S6). Subsequently, the oxide / valence determination unit 2D determines whether the target substance is, for example, an iron oxide, and if so, the valence, by a determination process using the above-mentioned machine learning algorithm, and outputs the determination results to the result display control unit 2E (step S7).

[0074] Next, the result display control unit 2E generates a result display screen for displaying the determination results based on each determination result output from the oxide / valence determination unit 2D, and displays the result display screen on the display 4 (step S8). Thereafter, the processing unit 2 determines whether or not to terminate the XAS information processing of the embodiment, for example, because an operation to terminate XAS using the XAS system SS has been performed on the operation unit 5 (step S9). If the determination in step S9 is to terminate the XAS information processing (step S9: YES), the processing unit 2 terminates the processing. On the other hand, if the determination in step S9 is to continue the XAS information processing (step S9: NO), the processing unit 2 returns to step S1 and repeats the above-described processing.

[0075] Next, the result display screen and the display of each determination result using the result display screen (see step S8) will be specifically described with reference to FIGS. 5 to 7. FIG.

[0076] 5, the result display screen R displayed on the display 4 under the control of the result display control unit 2E is composed of an oxide / valence display unit R0, a spectrum display unit R1, a feature data display unit R2, a spectrum display operation unit R3, a variable change operation unit R4 including an operator R5 operated to change the variable Mdp, and a recalculation operation unit R6. The spectrum display operation unit R3 is composed of, for example, circular display operation units R30, R31, and R32, a bar-shaped display operation unit R33 connecting the display operation units R30 and R31, a bar-shaped display operation unit R34 connecting the display operation units R31 and R32, and a bar-shaped display operation unit R35 connecting the display operation units R32 and R30. In this case, display operation units R30, R31, and R32, as well as display operation units R33, R34, and R35, are arranged so as to form a triangle as a whole within spectrum display switching operation unit R3.

[0077] In the above configuration, the result display control unit 2E displays each determination result by the oxide / valence determination unit 2D as words (characters) in the oxide / valence display unit R0 (see FIGS. 5 to 7). The result display control unit 2E also displays the XANES region absorption spectrum data shown in FIG. 2(a), the EXAFS region absorption spectrum data shown in FIG. 2(b), and the raw data output from the oxide / valence determination unit 2D based on a selection operation using the mouse or the like on the spectrum display operation unit R3. Furthermore, the result display control unit 2E displays a list of specific values ​​(coordinate values) of each feature amount (specifically, the peak maximum point PMA, the peak absorption edge PEA, the peak minimum point PMnA, the peak maximum point My, and the peak maximum point interatomic distance Myx) in any of the X-ray absorption spectra displayed in the spectrum display unit R1 in the feature amount data display unit R2 based on a selection operation using the mouse or the like on the spectrum display unit R1.

[0078] Furthermore, operator R5 in variable change operation unit R4 is an operator that is operated in a slider-like manner when changing the variable Mdp, and for example, when operator R5 is clicked and dragged to the right with the mouse that constitutes operation unit 5, variable Mdp is increased, and similarly, when it is dragged to the left, variable Mdp is decreased. Then, based on the changed variable Mdp, XANES region feature extraction unit 2B excludes from the extraction process of peak minimum points PMnA in the X-ray absorption spectrum illustrated in Figure 2(a) from the data points from the origin up to the number indicated by variable Mdp.

[0079] Furthermore, display operation section R30 in spectrum display switching operation section R3 is an operation section that is selected and operated with the mouse or the like when only the raw data is to be displayed as an X-ray absorption spectrum in spectrum display section R1, display operation section R31 is an operation section that is selected and operated with the mouse or the like when only the XANES region absorption spectrum is to be displayed in spectrum display section R1, and display operation section R32 is an operation section that is selected and operated with the mouse or the like when only the EXAFS region absorption spectrum is to be displayed in spectrum display section R1. Furthermore, display operation unit R33 is an operation unit selected and operated with the mouse or the like when the X-ray absorption spectrum of the raw data and the XANES region absorption spectrum are superimposed and displayed in spectrum display unit R1, display operation unit R34 is an operation unit selected and operated with the mouse or the like when the XANES region absorption spectrum and the EXAFS region absorption spectrum are superimposed and displayed in spectrum display unit R1, and display operation unit R35 is an operation unit selected and operated with the mouse or the like when the X-ray absorption spectrum of the raw data and the EXAFS region absorption spectrum are superimposed and displayed in spectrum display unit R1. Finally, recalculation unit R6 is an operation unit selected and operated with the mouse or the like when re-determining whether or not it is an oxide and determining the valence, etc., after variable Mdp has been changed by operating operator R5, for example.

[0080] When the display operation unit R30 is selected (see the hatched display in Fig. 5(a)), the result display control unit 2E displays only the raw data as an X-ray absorption spectrum in the spectrum display unit R1, as shown in Fig. 5(a) . On the other hand, when the display operation unit R31 is selected (see the hatched display in Fig. 5(b)), the result display control unit 2E displays only the XANES region absorption spectrum in the spectrum display unit R1, and also displays a list of each feature in the XANES region absorption spectrum in the feature data display unit R2, as shown in Fig. 5(b) . In the example shown in Figure 5(b), the coordinate value of the peak maximum point PMA in the XANES region absorption spectrum (see "Max point" in Figure 5(b)), the coordinate value of the peak absorption edge PEA in the XANES region absorption spectrum (see "E0 point" in Figure 5(b)), the coordinate value of the peak minimum point PMnA in the XANES region absorption spectrum (see "Min point" in Figure 5(b)), and the value of the variable Mdp at that time (see "Min_data_option" in Figure 5(b)) are each displayed in a list.

[0081] Furthermore, when the display operation unit R32 is selected (see the hatched display in Fig. 6(a)), the result display control unit 2E displays only the EXAFS region absorption spectrum in the spectrum display unit R1, as shown in Fig. 6(a) . In this case, the result display control unit 2E may display a list of each feature in the EXAFS region absorption spectrum (specifically, the peak maximum point My and the peak maximum point interatomic distance Myx) in the feature data display unit R2.

[0082] Next, when any part of the bar-shaped display operation unit R33 is selected (see the hatched display in Fig. 6(b)), the result display control unit 2E displays the raw data as an X-ray absorption spectrum in the spectrum display unit R1, and also displays the XANES region absorption spectrum superimposed thereon in the spectrum display unit R1, as shown in Fig. 6(b) . In this case, each feature value in the XANES region absorption spectrum is also displayed in a list format in the feature data display unit R2, as in Fig. 5(b) .

[0083] Next, when any part of the bar-shaped display operation unit R34 is selected (see the hatched display in Fig. 7(a)), the result display control unit 2E displays the XANES region absorption spectrum in the spectrum display unit R1 and also displays the EXAFS region absorption spectrum superimposed thereon in the spectrum display unit R1, as exemplified in Fig. 7(a). Even in this case, each feature quantity in the XANES region absorption spectrum and each feature quantity in the EXAFS region absorption spectrum are displayed in a list format in the feature data display unit R2, as in Fig. 5(b) and Fig. 6(b), respectively.

[0084] Finally, when any part of the bar-shaped display operation unit R35 is selected (see the hatched display in FIG. 7(b)), the result display control unit 2E displays the raw data as an X-ray absorption spectrum in the spectrum display unit R1, and also displays the EXAFS region absorption spectrum superimposed thereon in the spectrum display unit R1, as shown in FIG. 7(b) . Even in this case, the feature quantities in the EXAFS region absorption spectrum may be displayed in a list in the feature data display unit R2.

[0085] 5(b), when a XANES region absorption spectrum is displayed in the spectrum display section R1 and each feature in the XANES region absorption spectrum is displayed in a list in the feature data display section R2, and when the position of, for example, a peak maximum point PMA in the displayed XANES region absorption spectrum is selected with, for example, a mouse, the result display control section 2 preferably makes the display in the feature data display section R2 easier to see by, for example, blinking the display portion of "Max Point" (including the display of the coordinate value of the peak maximum point PMA in the XANES region absorption spectrum) displayed in the corresponding feature data display section R2 or by changing the display color from that of other portions. This is also true for the display examples shown in FIGS. 6 and 7, respectively.

[0086] Next, examples corresponding to the embodiments will be described. In the above-described embodiments, the case where the target substance is metallic iron and the possibility of it being an oxide as an ionic compound has been mainly described. However, as described above, the present invention can also be used for ionic compounds other than oxides (see FIGS. 2 and 4 ) to determine whether the target substance is an ionic compound and, if so, to determine the valence of the ionic compound. Note that, for each ionic compound, the feature values ​​used to determine whether the target substance is an ionic compound are as indicated by "○" in FIG. 4( a). Similarly, the feature values ​​used to determine the valence of the target substance if it is an ionic compound are as indicated by "○" in FIG. 4( b). Note that the minimum peak interatomic distance in the EXAFS region (see FIG. 4( a)) is not used to determine the valence. In the following description, the XAS performance of the XAS system SS according to the embodiment for various ionic compounds will be listed for each ionic compound.

[0087] Here, in determining whether many target substances are ionic compounds using the XAS system SS of the embodiment, for target substances that are actually single metal elements, the number of samples correctly predicted by the XAS system SS to be the single metal element is defined as "α," and the number of samples erroneously predicted by the XAS system SS to be ionic compounds is defined as "β." Furthermore, for target substances that are actually ionic compounds, the number of samples erroneously predicted by the XAS system SS to be the single metal element is defined as "γ," and the number of samples correctly predicted by the XAS system SS to be ionic compounds is defined as "δ." In the following description, the "overall accuracy rate" is a numerical value expressed as "(α + δ) / (α + β + γ + δ)" using the above α, β, γ, and δ. Similarly, the "reproducibility rate of single elements" is a numerical value expressed as "α / (α + β)," and the "reproducibility rate of ionic compounds (such as oxides)" is a numerical value expressed as "δ / (γ + δ)." In the following description of the determination of the valence of the ionic compound in the XAS, the "reproducibility of valence" is a numerical value indicating the proportion of times the valence was correctly determined.

[0088] (1) When the ionic compound is an oxide First, when considering oxides as ionic compounds, specific examples of ionic compounds that are oxides include copper oxide (CuO), iron oxide (Fe ２ O ３ Examples of suitable ionic compounds include tungsten oxide (WO) (see the embodiment). In an experiment conducted by the inventors of the present application, the performance of XAS using the XAS system SS of the embodiment (using the Random Forest Classifier as the machine learning algorithm) for ionic compounds that are oxides was as follows: Overall accuracy rate: 97.1% (612 samples / 630 samples) Single element reproducibility: 92.7% (202 samples / 218 samples) Oxide reproducibility: 99.5% (410 samples / 412 samples) Valence reproducibility: 100% for 0 valence (105 samples).

[0089] (2) When the ionic compound is a fluoride Next, when considering fluoride as an ionic compound, specific examples of ionic compounds that are fluorides include cesium fluoride (CsF) and zinc fluoride (ZnF ２ ) or copper fluoride hydrate (CuF ２ _2H ２ In an experiment conducted by the inventors of the present application, the performance of XAS (using Random Forest Classifier as the machine learning algorithm) using the XAS system SS of the embodiment for ionic compounds such as fluorides was as follows: Overall accuracy rate: 96.4% (270 samples / 280 samples) Single element reproducibility: 97.8% (179 samples / 183 samples) Fluoride reproducibility: 93.8% (91 samples / 97 samples) Valence reproducibility: 100% for 0 valence (91 samples)

[0090] (3) When the ionic compound is a chloride Next, when considering chloride as an ionic compound, a specific example of an ionic compound that is a chloride is zinc chloride (SnCl ４ ), silver chloride (AgCl) or palladium chloride hydrate (PbCl ２ _2H ２ In an experiment conducted by the inventors of the present application, the performance of XAS using the XAS system SS of the embodiment for ionic compounds such as chlorides (using a Random Forest Classifier as the machine learning algorithm and boiling point and heat of vaporization as the physical quantities (see FIG. 4(b))) was as follows: Overall accuracy rate: 96.0% (413 samples / 430 samples) Reproduction rate of single elements: 96.3% (182 samples / 189 samples) Reproduction rate of chlorides: 95.9% (231 samples / 241 samples) Reproduction rate of valence: 100% for 0 valence (91 samples), 5 valence (25 samples), and 6 valence (10 samples), 94.0% for 3 valence (44 samples), and 92.5% for 2 valence (32 samples).

[0091] (4) When the ionic compound is bromide Next, when considering bromide as an ionic compound, a specific example of an ionic compound that is bromide is barium bromide (BaBr ２ ), tungsten bromide (WBr ５ ) or barium bromide hydrate (BaBr ２ _2H ２ In an experiment conducted by the inventors of the present application, the performance of XAS using the XAS system SS of the embodiment for an ionic compound such as bromide (using a Random Forest Classifier as the machine learning algorithm and heat of formation and melting point as the physical quantities (see FIG. 4(b))) was as follows: Overall accuracy rate: 95.3% (271 samples / 300 samples) Reproduction rate of single elements: 96.4% (185 samples / 192 samples) Reproduction rate of bromide: 93.5% (101 samples / 108 samples) Reproduction rate of valence: 100% for 0 valence (91 samples) and 1 valence (4 samples)

[0092] (5) When the ionic compound is an iodide Next, when considering iodide as an ionic compound, a specific example of an ionic compound that is an iodide is barium iodide (BaI ２ ), silver iodide (AgI) or ruthenium iodide hydrate (RuI ３ _xH ２ In an experiment conducted by the inventors of the present application, the performance of XAS using the XAS system SS of the embodiment for ionic compounds such as iodides (using a Random Forest Classifier as the machine learning algorithm and using all unfilled electron numbers as the physical quantities (see FIG. 4(b))) was as follows: Overall accuracy rate: 94.0% (235 samples / 250 samples) Reproduction rate of single elements: 98.4% (186 samples / 189 samples) Reproduction rate of iodides: 80.3% (49 samples / 61 samples) Reproduction rate of valence: 100% for 0 valence (91 samples) and 1 valence (8 samples)

[0093] (6) When the Ionic Compound is a Nitride Next, when considering nitrides as ionic compounds, specific examples of ionic compounds that are nitrides include copper nitride (Cu3N), zirconium nitride (ZrN), and niobium nitride (NbN) (no hydrates). In experiments conducted by the inventors of the present application, the performance of XAS using the XAS system SS of the embodiment (using Random Forest Classifier as the machine learning algorithm) for ionic compounds that are nitrides was as follows: Overall accuracy rate: 92.8% (232 samples / 250 samples) Reproduction rate of single elements: 97.4% (187 samples / 192 samples) Reproduction rate of nitrides: 77.6% (45 samples / 58 samples)

[0094] (7) When the ionic compound is a silicide Next, when considering a silicide as an ionic compound, a specific example of an ionic compound that is a silicide is barium silicide (BaSi ２ ), iron silicide (FeSi ２ ) or tungsten silicide (WSi ２ ) and the like (no hydrates). In an experiment conducted by the inventors of the present application, the performance of XAS using the XAS system SS of the embodiment (using Random Forest Classifier as the machine learning algorithm) for ionic compounds that are silicides was as follows: Overall accuracy rate: 95.8% (249 samples / 260 samples) Reproduction rate of single elements: 98.0% (192 samples / 196 samples) Reproduction rate of silicides: 89.1% (57 samples / 64 samples)

[0095] (8) When the ionic compound is a sulfide Next, when considering sulfides as ionic compounds, specific examples of ionic compounds that are sulfides include tin sulfide (SnS) and niobium sulfide (Nb ２ S) or indium sulfide (In ２ S ３) and the like (no hydrates). In an experiment conducted by the inventors of the present application, the performance of XAS using the XAS system SS of the embodiment for ionic compounds such as sulfides (using Random Forest Classifier as the machine learning algorithm and heat of vaporization as the physical quantity (see FIG. 4(b))) was as follows: Overall accuracy rate: 95.3% (305 samples / 320 samples) Reproduction rate of single elements: 96.4% (190 samples / 197 samples) Reproduction rate of sulfides: 93.5% (115 samples / 123 samples) Reproduction rate of valence: 100% for 0 valence (91 samples), 96.3% for 2 valence (17 samples), and 90.5% for 4 valence (32 samples).

[0096] (9) When the ionic compound is a carbonate Next, when considering carbonate as an ionic compound, a specific example of an ionic compound that is a carbonate is barium carbonate (BaCO ３ ), copper carbonate (CuCO ３ ) or nickel carbonate hydrate (NiCO ３ _xH ２ In an experiment conducted by the inventors of the present application, the performance of XAS using the XAS system SS of the embodiment (using Random Forest Classifier as the machine learning algorithm) for ionic compounds such as carbonates was as follows: Overall accuracy rate: 94.1% (207 samples / 220 samples) Single element recall rate: 95.6% (173 samples / 181 samples) Carbonate recall rate: 87.2% (34 samples / 39 samples) Valence recall rate: 100% for 0 valence (91 samples)

[0097] (10) When the ionic compound is a sulfate Next, when considering a sulfate as an ionic compound, a specific example of an ionic compound that is a sulfate is copper sulfate (CuSO ４ ), barium sulfate (BaSO ４ ) or cobalt sulfate hydrate (CoSO ４ _7H ２In an experiment conducted by the inventors of the present application, the performance of XAS (using Random Forest Classifier as the machine learning algorithm) using the XAS system SS of the embodiment for an ionic compound such as sulfate was as follows: Overall accuracy rate: 99.3% (268 samples / 270 samples) Single element recall rate: 99.4% (176 samples / 177 samples) Lead sulfate recall rate: 98.9% (92 samples / 93 samples) Valence recall rate: 100% for 0 valence (91 samples) and 6 valence (4 samples), and 92.0% for 2 valence (22 samples).

[0098] (11) When the ionic compound is a nitrate Next, when considering a nitrate as an ionic compound, a specific example of an ionic compound that is a nitrate is iron nitrate (Fe(NO ３ ) ３ , silver nitrate (AgNO ３ ) or copper nitrate hydrate (Cu(NO ３ ) ２ _3H ２ In experiments conducted by the inventors of the present application, the performance of XAS using the XAS system SS of the embodiment (using Random Forest Classifier as the machine learning algorithm) for ionic compounds such as nitrates was as follows: Overall accuracy rate: 96.9% (252 samples / 260 samples) Reproduction rate of single elements: 98.4% (190 samples / 193 samples) Reproduction rate of nitrates: 92.5% (62 samples / 67 samples) Reproduction rate of valence: 100% for 0 valence (91 samples), 1 valence (6 samples), and 3 valence (23 samples), and 90.0% for 2 valence (10 samples).

[0099] (12) When the ionic compound is a hydroxide Next, when considering hydroxides as ionic compounds, specific examples of hydroxide ionic compounds include cobalt hydroxide (Co(OH) ２ ), iron hydroxide (Fe(OH) ３ ) or barium hydroxide hydrate (Ba(OH) ２ _8H ２In experiments conducted by the inventors of the present application, the performance of XAS using the XAS system SS of the embodiment for ionic compounds such as hydroxides (using a Random Forest Classifier as the machine learning algorithm and all unfilled electron numbers as the physical quantities) was as follows: Overall accuracy rate: 97.2% (214 samples / 220 samples) Reproducibility of single elements: 98.9% (178 samples / 180 samples) Reproducibility of hydroxides: 90.0% (36 samples / 40 samples) Reproducibility of valence: 100% for 0 valence (91 samples) and 2 valence (9 samples)

[0100] (13) When the ionic compound is a tungstate Finally, when considering a tungstate as an ionic compound, a specific example of an ionic compound that is a tungstate is barium tungstate (BaWO ４ ), copper tungstate (CuWO ４ ) or silver tungstate (Ag ２ WO ４ ) and the like (no hydrates). In an experiment conducted by the inventors of the present application, the performance of XAS using the XAS system SS of the embodiment (using Random Forest Classifier as the machine learning algorithm) for the ionic compound tungstic acid was as follows: Overall accuracy rate: 97.7% (381 samples / 390 samples) Single element reproducibility: 97.3% (178 samples / 183 samples) Silver tungstate reproducibility: 98.1% (203 samples / 207 samples) Valence reproducibility: 100% for 0 valence (91 samples), 90.2% for 2 valence (80 samples)

[0101] As described above, the configuration and operation of the XAS system SS of the embodiment automatically detects and outputs the characteristics of a target substance based on a feature quantity representing the relationship between the irradiation energy of X-rays irradiated onto the target substance and the amount of X-rays absorbed by the target substance at that irradiation energy. In this case, the target substance is either a metal, an ionic compound of the metal, or a hydrate of the ionic compound, and the feature quantity includes at least a peak maximum point (PMA) representing the maximum absorption amount in the relationship. Furthermore, the detected characteristics are whether the target substance is an ionic compound (oxide) and, if so, the valence of the target substance. Therefore, the characteristics of the target substance as an ionic compound (oxide) based on the amount of X-ray absorption can be accurately determined in a short time while eliminating human factors.

[0102] Furthermore, since the characteristics of the target substance are detected based on each of a number of predetermined feature quantities that depend on the type of ionic compound being analyzed but are independent of the type of metal being analyzed, the characteristics can be detected and output with high accuracy.

[0103] Furthermore, when the ionic compound is an oxide, the multiple feature quantities are multiple physical quantities such as (i) peak maximum point PMA, (ii) peak absorption edge PEA, (iii) peak width PW, (iv) peak maximum point My, (v) peak maximum point interatomic distance Myx, and (vi) van der Waals radius corresponding to the oxide, and whether or not the target substance is an oxide is detected based on a part of (i), (ii), (iv), (v), and (vi). Furthermore, the valence of the target substance when it is an oxide is detected based on the detection result of whether or not the target substance is an oxide, and another part of (i), (ii), (iii), (iv), (v), and (vi). Therefore, the characteristics of the oxide can be accurately detected and output.

[0104] Furthermore, in displaying the determination results (see step S8 in FIG. 3), display operation units R30 to R35 are displayed (see FIGS. 5 to 7). When display operation unit R30 is selected and operated, the raw data is displayed in spectrum display unit R1 (see FIG. 5(a)). When display operation unit R31 is selected and operated, the XANES region absorption spectrum is displayed in spectrum display unit R1 (see FIG. 5(b)). When display operation unit R32 is selected and operated, the EXAFS region absorption spectrum is displayed in spectrum display unit R1 (see FIG. 6(a)). Furthermore, when display operation unit R33 is selected and operated, the raw data and the XANES region absorption spectrum are displayed in correspondence within spectrum display unit R1 (see FIG. 6(b)), when display operation unit R34 is selected and operated, the EXAFS region absorption spectrum and the EXAFS region absorption spectrum are displayed in correspondence within spectrum display unit R1 (see FIG. 7(a)), and when display operation unit R35 is selected and operated, the raw data and the EXAFS region absorption spectrum are displayed in correspondence within spectrum display unit R1 (see FIG. 7(b)). Thus, the characteristics of the target substance can be displayed in an easily recognizable manner.

[0105] Furthermore, display operation units R30, R31, and R32 are displayed so that they are positioned at the vertices of a triangle, and display operation units R33, R34, and R35 are displayed as the sides of the triangle (see Figures 5 to 7), so that the characteristics of the target substance can be displayed in a way that makes them easy to intuitively recognize.

[0106] Furthermore, when display operation unit R33 is selected and operated, the raw data and the XANES region absorption spectrum are displayed so as to overlap (see FIG. 6(b)), when display operation unit R34 is selected and operated, the EXAFS region absorption spectrum and the EXAFS region absorption spectrum are displayed so as to overlap (see FIG. 7(a)), and when display operation unit R35 is selected and operated, the raw data and the EXAFS region X-ray spectrum are displayed so as to overlap (see FIG. 7(b)). Therefore, the characteristics of the target substance can be displayed in a manner that makes it easier to recognize them.

[0107] Furthermore, a variable change operation section R4 is displayed (see FIGS. 5 to 7) to be operated when setting the lower limit of the irradiation energy that determines the peak width PW of (iii) above, and the valence of the target substance when it has become an oxide is detected based on the detection result of whether or not the target substance has become an oxide, the peak width PW determined by the peak minimum point PMnA corresponding to the lower limit value after the arbitrary setting of (i), (ii), and other parts of the physical quantities of (iv), (v), and (vi), so that the characteristics as an oxide can be detected and output more accurately.

[0108] In the above-described embodiments and examples, XAS has been described for cases where the type of metal as the target substance and the type of ionic compound to be analyzed are known in advance. In contrast, research by the present inventors to date has shown that the present invention cannot be applied to XAS in cases where only the type of metal as the target substance is known in advance and the type of ionic compound to be analyzed is unknown (i.e., the type of ionic compound itself is also the target of analysis). However, depending on future progress in research by the present inventors, it is conceivable that the present invention may become applicable to cases where the type of ionic compound itself is also the target of analysis.

[0109] Furthermore, it is also possible to obtain a program corresponding to the flowchart illustrated in FIG. 3 from a network such as the Internet, or to record the program on a recording medium such as an optical disk, and then read and execute the program using, for example, a microcomputer, thereby causing the microcomputer to function as the processing unit 2 of the embodiment.

[0110] As described above, the present invention can be used in the field of analyzing the properties of a target substance by XAS, and particularly when applied to determining whether a target substance is an ionic compound or not, and when the target substance is an ionic compound, determining the valence thereof, the present invention can provide particularly significant effects.

[0111] 1 Absorption amount data input section 2 Processing section 2A Spectrum generation section 2B XANES region feature amount extraction section 2C EXAFS region feature amount extraction section 2D Oxide / valence determination section 2E Result display control section 3 Recording section 4 Display 5 Operation section C XAS apparatus S Analysis information processing device T Feature amount table SS XAS system PW Peak width PMA, My Peak maximum Myx Interatomic distance PEA Peak absorption edge Mdp Variable PMnA Peak minimum R Result display screen R0 Oxide / valence display section R1 Spectrum display section R2 Feature amount data display section R3 Spectrum display operation section R30, R31, R32, R33, R34, R35 Display operation section R5 Operator R4 Variable change operation section R6 Recalculation operation section

Claims

1. An X-ray analysis information processing device comprising: acquisition means for acquiring absorption amount information indicating the amount of absorption of X-rays used in spectroscopic analysis in a target substance; extraction means for extracting, based on the acquired absorption amount information, a feature amount in the relationship between the energy of X-rays irradiated to the target substance and the absorption amount when the target substance is irradiated with X-rays of that energy, from the relationship; detection means for detecting characteristics of the target substance based on feature amount information indicating the extracted feature amount; and output means for outputting the detected characteristics, wherein the target substance is either a metal, an ionic compound of the metal, or a hydrate of the ionic compound, the feature amount includes at least the maximum value of the absorption amount in the relationship, and the detected characteristic is whether the target substance is an ionic compound or not, and if the target substance is an ionic compound, the valence.

2. An X-ray analysis information processing device according to claim 1, wherein the extraction means extracts a plurality of predetermined feature amounts that depend on the type of ionic compound being analyzed and do not depend on the type of metal being analyzed, and the detection means detects the characteristics of the target substance based on the feature amount information indicating each of the plurality of feature amounts.

3. In the X-ray analysis information processing apparatus according to claim 2, when the ionic compound is an oxide, the plurality of feature quantities are: (i) an absorption coefficient at the maximum value of the absorption quantity in the X-ray Absorption Near Edge Structure (XANES) as the relationship; (ii) an absorption coefficient at the absorption edge of the absorption quantity in the XANES; (iii) a peak width of the absorption quantity determined by the maximum value and the minimum value of the absorption quantity corresponding to the lower limit value of the energy in the XANES; (iv) a maximum value of a radial distribution function in the Extended X-ray Absorption Fine Structure (EXAFS) as the relationship after Fourier transform; (v) an interatomic distance corresponding to the maximum value in the EXAFS; and (vi) a plurality of physical quantities preset corresponding to the oxide, and the detection means an X-ray analysis information processing device that detects whether or not the target substance has become the oxide based on (i), (ii), (iv), (v), and part of (vi); and detects the valence when the target substance has become the oxide based on the detection result of whether or not the target substance has become the oxide, and (i), (ii), (iii), (iv), (v), and another part of (vi).

4. In the X-ray analysis information processing apparatus according to any one of claims 1 to 3, the output means comprises: display means; first display control means for displaying on the display means a first operation unit operated when displaying the relationship on the display means, a second operation unit operated when displaying on the display means a XANES spectrum showing XANES as the relationship, and a third operation unit operated when displaying on the display means an EXAFS spectrum showing EXAFS as the relationship; and second display control means for displaying a first connection operation unit between the first operation unit and the second operation unit on the display means, displaying a second connection operation unit between the first operation unit and the third operation unit on the display means, and displaying a third connection operation unit between the second operation unit and the third operation unit on the display means. and information display control means for displaying the relationship on the display means when the first operation unit is operated, for displaying the XANES spectrum on the display means when the second operation unit is operated, for displaying the EXAFS spectrum on the display means when the third operation unit is operated, for displaying the relationship and the XANES spectrum in correspondence with each other on the display means when the first connection operation unit is operated, for displaying the relationship and the EXAFS spectrum in correspondence with each other on the display means when the second connection operation unit is operated, and for displaying the XANES spectrum and the EXAFS spectrum in correspondence with each other on the display means when the third connection operation unit is operated.

5. An X-ray analysis information processing device as described in claim 4, wherein the first display control means displays the first operation unit, the second operation unit, and the third operation unit so that they are located at each vertex of a triangle on the display means, and the second display control means displays the first connection operation unit on the display means as a first side of the triangle connecting the first operation unit and the second operation unit, displays the second connection operation unit on the display means as a second side of the triangle connecting the first operation unit and the third operation unit, and displays the third connection operation unit on the display means as a third side of the triangle connecting the second operation unit and the third operation unit.

6. An X-ray analysis information processing apparatus according to claim 4, wherein the information display control means displays the relationship and the XANES spectrum superimposed on the display means when the first connection operation unit is operated, displays the relationship and the EXAFS spectrum superimposed on the display means when the second connection operation unit is operated, and displays the XANES spectrum and the EXAFS spectrum superimposed on the display means when the third connection operation unit is operated.

7. An X-ray analysis information processing device according to claim 3, wherein the output means further comprises display means and third display control means for displaying on the display means a slider-type lower limit setting section that is operated when setting the lower limit value, and the detection means detects the valence based on the detection result of whether the target substance has become the oxide or not, (i), (ii), (iii), which is the peak width having the minimum value determined using the lower limit value after setting, (iv), (v), and another part of (vi).

8. An X-ray analysis information processing method executed in an X-ray analysis information processing device equipped with acquisition means, extraction means, detection means, and output means, comprising: an acquisition step of acquiring absorption amount information indicating the absorption amount of X-rays used for spectroscopic analysis in a target substance by the acquisition means; an extraction step of extracting, from the relationship by the extraction means, a feature amount in the relationship between the energy of the X-rays irradiated to the target substance and the absorption amount when X-rays of that energy are irradiated to the target substance based on the acquired absorption amount information; a detection step of detecting, by the detection means, a characteristic of the target substance based on feature amount information indicating the extracted feature amount; and an output step of outputting the detected characteristic by the output means, wherein the target substance is either a metal, an ionic compound of the metal, or a hydrate of the ionic compound, the feature amount includes at least the maximum value of the absorption amount in the relationship, and the detected characteristic is whether the target substance is an ionic compound or not, and if the target substance is an ionic compound, its valence.

9. A program for processing information on X-ray analysis that causes a computer included in an X-ray analysis information processing device having an output means to function as: an acquisition means for acquiring absorption amount information indicating the amount of absorption of X-rays used for spectroscopic analysis in a target substance; an extraction means for extracting, based on the acquired absorption amount information, a feature amount in the relationship between the energy of the X-rays irradiated to the target substance and the absorption amount when X-rays of that energy are irradiated to the target substance from the relationship; a detection means for detecting characteristics of the target substance based on feature amount information indicating the extracted feature amount; and an output control means for outputting the detected characteristics to the output means, wherein the target substance is either a metal, an ionic compound of the metal, or a hydrate of the ionic compound; the feature amount includes at least the maximum value of the absorption amount in the relationship; and the detected characteristic is whether the target substance is an ionic compound or not, and if the target substance is an ionic compound, its valence.

10. A recording medium having the X-ray analysis information processing program according to claim 9 recorded thereon so as to be readable by the computer.

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