JP5324145B2 - Compound analyzer and program for compound analyzer - Google Patents

Description

  The present invention relates to a compound analyzer that performs composition analysis on a compound of a sample by an FTIR method, and more particularly to an analyzer that can simultaneously perform an analysis by an XRF method.

Conventionally, devices shown in Patent Documents 1 to 4 are known as devices for performing sample analysis by irradiating the same sample with X-rays and infrared rays. For example, in Patent Document 1, when X-rays and infrared rays are simultaneously irradiated to the same position of a sample, secondary and reflected infrared rays generated in the sample are detected by an X-ray detector and an infrared detector, respectively. The apparatus has a configuration in which each of the outputs is processed by the secondary X-ray signal processing unit and the FTIR signal processing unit, respectively.
JP 2000-258340 A JP 2001-13095 A JP2008-39522 JP-A-10-182802

  However, the devices described in the above-mentioned documents merely perform sample analysis by the two methods on the same sample, and can save time and effort such as device replacement. It does not solve problems that arise in analysis.

  For example, in FTIR analysis, interference between compounds occurs, quenching, etc., and effective separation of compounds whose peaks are close is difficult, so there is a risk of outputting incorrect analysis results when the composition of the sample is completely unknown. In addition, in the analysis based on the secondary X-ray spectrum, there is a problem that it is difficult to specify the composition of the compound, particularly the composition of the organic compound having a complicated structure. Analytical issues still remain.

  Therefore, the present invention solves the above-mentioned problems and solves the analytical problems that occur when each of them is used alone by combining the FTIR method and the XRF method by referring to each other's analysis results. In addition, the main intended task is to determine the compound composition of the sample with higher accuracy and to improve the usability at that time.

  That is, the compound analyzer according to the present invention performs peak search matching on the result of measuring a sample by the FTIR method, analyzes this, and extracts one or a plurality of compound composition candidates constituting the sample; The result of measuring the sample by the XRF method is subjected to peak search matching and analyzed, and an XRF analysis unit that extracts one or a plurality of element composition candidates constituting the sample, the FTIR analysis unit, the XRF analysis unit, And an evaluation unit that calculates validity evaluation values indicating the validity of the sample composition for each candidate extracted by the FTIR analysis unit. Is.

  If this is the case, the candidate extraction result by the FTIR analysis unit and the candidate extraction result by the XRF analysis unit are collated, and the validity evaluation of each composition candidate is performed in consideration of inconsistencies and the like occurring in the mutual analysis results. Since the value is calculated, the composition discrimination accuracy is much better than in the conventional FTIR alone analysis, and a probable analysis result can be obtained automatically. As a result, an effective analysis result can be obtained even for a sample whose composition is completely unknown.

  More preferably, the evaluation unit may calculate a validity evaluation value indicating validity as a sample composition for each candidate extracted by the XRF analysis unit.

  The effect of the present invention is particularly remarkable when the compound is an organic substance, and the composition determination error measured by the FTIR method can be effectively eliminated by collating with the analysis result by the XRF method.

  From the viewpoint of user convenience, a narrowing-down unit that narrows down candidates having high relevance as a sample composition out of the candidates extracted by the FTIR analysis unit based on the validity evaluation value calculated by the evaluation unit. Furthermore, what is equipped is preferable.

  The narrowed candidates are output on the screen. At this time, in addition to these candidates, the sample analysis result by the FTIR analysis unit, the sample analysis result by the XRF analysis unit, and the camera image of the sample are output on the same screen or paper. If constituted in this way, the user can confirm and record the analysis result by himself / herself, and the user-friendliness can be further improved.

  Further, it is more desirable if it further includes a score output unit that displays and outputs the validity evaluation value calculated by the evaluation unit.

  According to the present invention described above, the composition determination obtained from the analysis results is automatically collated with the results of the FTIR method and the XRF method to eliminate as much discrepancy as possible. In addition to being able to discriminate with high accuracy, the user-friendliness when analyzing a sample can be improved from various viewpoints.

  Hereinafter, an embodiment of the present invention will be described with reference to the drawings.

  As shown in FIG. 1, an organic compound analyzer 100 according to the present invention includes an FTIR measurement mechanism 1 that measures a sample by the FTIR method, an XRF measurement mechanism 2 that measures a sample by the XRF method, and an original from these measurement mechanisms. It includes an information processing mechanism 3 that receives and analyzes measurement data, and allows the same sample to be measured by each measurement mechanism while the same sample is placed without being moved. .

  The information processing mechanism 3 is composed of a CPU, a memory, an AD converter, etc. as a hardware configuration, and the CPU and its peripheral devices operate in accordance with the program stored in the memory. FTIR analysis unit 31, XRF analysis unit 32, evaluation unit 33, narrowing unit 34, score output unit 35, image output unit 36, etc. Note that the information processing mechanisms 3 do not have to be physically integrated, and may exist in a distributed manner. For example, there may be a part of the information processing mechanism 3 on the FTIR measurement mechanism 1 side.

  Next, the operation of the information processing mechanism 3 will be described below with the explanation of each function unit.

First, when a sample is measured by the FTIR measurement mechanism 1, infrared absorption spectrum data as measurement data is transmitted to the FTIR analysis unit 31 (FIG. 2, step S1).
The FTIR analysis unit 31 determines the peak wave number by fitting a Gaussian function to the infrared absorption spectrum data (step S2). Then, the molecule (organic compound) corresponding to the peak wave number is retrieved and extracted from the compound-peak wave number relationship storage unit D1 provided in a predetermined area of the memory, and is output as a compound composition candidate (step S3).

Next, when the sample is measured by the XRF measurement mechanism 2, X-ray fluorescence spectrum data, which is the measurement data, is transmitted to the XRF analysis unit 32 (step S4).
The XRF analysis unit 32 determines peak energy (or peak angle) by fitting a Gaussian function to the fluorescence spectrum data (step S5). Then, an element corresponding to the peak energy is retrieved and extracted from the element-peak energy relationship storage unit D2 provided in a predetermined area of the memory, and is output as an element composition candidate (step S6).

  Next, the evaluation unit 33 collates the compound composition candidate extracted by the FTIR analysis unit 31 with the element composition candidate extracted by the XRF analysis unit 32, and each compound composition candidate extracted by the FTIR analysis unit 31 On the other hand, a validity evaluation value indicating validity as a sample composition is calculated (step S7). For example, if a compound containing an element that has not been detected by XRF is a candidate by the FTIR analysis unit 31, the candidate has a low evaluation value because the determination reliability is low. In addition, the evaluation value is determined by checking the consistency such as the element ratio calculated from the candidate compound. The evaluation unit 33 also calculates an evaluation value for each element composition candidate extracted by the XRF analysis unit 32 based on the relationship with the compound composition candidate extracted by the FTIR analysis unit 31 (step S8). ).

  Once the validity evaluation value is calculated in this way, the narrowing-down unit 34 next extracts a compound composition candidate and an element composition candidate having an evaluation value equal to or greater than a certain threshold value (step S9). The threshold for narrowing down can also be designated by the user as appropriate.

  And finally, as shown in FIG. 3, in addition to the candidate 5 narrowed down by the narrowing-down part 34, the image output part 36, in addition to the sample analysis result (here, infrared absorption spectrum) G1 by the FTIR analysis part 31, The sample analysis result (here, the fluorescence spectrum) G2 by the XRF analyzer 32 and the camera image G3 of the sample are simultaneously output to the screen of the display 4 or to the printer paper (step S10). Furthermore, in this embodiment, the score output unit 35 also displays and outputs the validity evaluation value 6 calculated by the evaluation unit 33 on the screen or paper simultaneously.

  Thus, according to the organic compound analyzer 100 according to the present embodiment configured as described above, the candidate extraction result by the FTIR analysis unit 31 and the candidate extraction result by the XRF analysis unit 32 are collated, and the validity evaluation of each composition candidate is performed. Since the value is calculated, the composition discrimination accuracy is much better than in the conventional analysis with FTIR alone, and a probable analysis result can be obtained. In particular, the composition determination of organic compounds has largely depended on the experience of conventional users, but this organic compound analyzer 100 can be used even by inexperienced users. In addition, it is possible to obtain an effective analysis result even for a sample whose composition is completely unknown.

  Furthermore, since the sample analysis result by the FTIR analysis unit 31, the sample analysis result by the XRF analysis unit 32, and the camera image of the sample are output on the same screen or paper, the user can confirm and record the analysis result by himself / herself. It will be useful in that case.

  Note that the present invention is not limited to the above-described embodiment, and various modifications can be made without departing from the spirit of the present invention.

  By applying the present invention, the compound composition of a sample can be discriminated more accurately, and the user-friendliness when analyzing a sample can be improved from various viewpoints.

The functional block diagram of the compound analyzer which concerns on one Embodiment of this invention. The flowchart which shows operation | movement of the compound analyzer in the same embodiment. The screen figure which shows an example of the display screen of the compound analyzer in the same embodiment.

Explanation of symbols

DESCRIPTION OF SYMBOLS 100 ... Compound analyzer 31 ... FTIR analysis part 32 ... XRF analysis part 33 ... Evaluation part 34 ... Refinement part 35 ... Score output part 36 ... Image output part

Claims (7)

An FTIR analysis unit that performs peak search matching on the result of measuring the sample by the FTIR method, analyzes the result, and extracts one or more candidates for the compound composition constituting the sample;
An XRF analysis unit that performs peak search matching on the result of measuring the sample by the XRF method, analyzes the result, and extracts one or a plurality of element composition candidates constituting the sample;
The candidate extraction result by the FTIR analysis unit and the candidate extraction result by the XRF analysis unit are collated with the result of at least the presence or absence of elements or the element ratio, and the validity as the sample composition for each candidate extracted by the FTIR analysis unit An FTIR analyzer comprising: an evaluation unit that calculates a validity evaluation value indicating   2. The compound analyzer according to claim 1, wherein the evaluation unit calculates a validity evaluation value indicating validity as a sample composition for each candidate extracted by the XRF analysis unit.   The compound analyzer according to claim 1, wherein the compound is an organic substance.   The throttling part which narrows down the thing with high relevance as a sample composition out of each candidate extracted by the FTIR analysis part based on the validity evaluation value computed in the said evaluation part. 3. The compound analyzer according to any one of 3.   In addition to the candidates narrowed down by the narrowing-down unit, an image output unit that outputs the sample analysis result by the FTIR analysis unit, the sample analysis result by the XRF analysis unit, and the camera image of the sample to the same screen or paper is further provided. The compound analyzer according to claim 4.   The compound analyzer according to claim 5, further comprising a score output unit that displays and outputs the validity evaluation value calculated by the evaluation unit. This was analyzed by performing the peak search matching results of the measurement of the sample by FTIR method, the candidate compound composition constituting the sample one or more extraction,
To analyze it by performing the peak search matching result of the measurement of the sample by XRF method, the candidate of the elemental composition constituting the sample 1 or more extraction,
Collates the results of at least elements whether or elemental ratio of the candidate extraction result by the candidate extraction results and XRF method by the FTIR method, appropriate to indicate the validity of the sample composition for each candidate extracted by the FTIR method FTIR analysis method characterized by calculating each sex evaluation value.