JP2004309250A - Data processor for chromatograph - Google Patents

Abstract

<P>PROBLEM TO BE SOLVED: To supply an analyst with information indicating identity or similarity although a component cannot be identified, in the case a sample including the same component has been analyzed in the past. <P>SOLUTION: A peak to be a retrieval key and the range of chromatogram data being objects to be retrieved are specified by the analyst (S10, S11). As processing starts, a representative spectrum corresponding to the peak of the retrieval key and a representative spectrum corresponding to the first peak in the retrieval range are read, and the similarity of both spectra is calculated (S13-S16). Then, after calculating spectral similarity value for all peaks contained in the retrieval range, only similarity values exceeding a prescribed threshold are selected (S19), and retrieval result is rearranged in descending order of the similarity value and displayed on the screen of a monitor (S20, S21). <P>COPYRIGHT: (C)2005,JPO&NCIPI

Description

[0001]
TECHNICAL FIELD OF THE INVENTION
The present invention relates to a data processing device for a chromatographic device, and more particularly, to a data processing device for a chromatographic device using various spectrophotometers as detectors.
[0002]
[Prior art]
In a liquid chromatograph (LC), a liquid sample is injected into a mobile phase flowing through a column at a constant flow rate, and a plurality of sample components contained in the liquid sample are temporally separated during the passage through the column. Each sample component is sequentially detected by a detector provided at the column outlet. For example, when a photodiode array detector (hereinafter referred to as a PDA detector) is used as this detector, a relative intensity signal corresponding to a sample component eluted from a column outlet is dispersed in a wavelength direction, and a photometric value for each wavelength is obtained. Can be obtained at the same time. That is, in this LC analysis, in addition to the two dimensions of time t and relative intensity S, data having a third dimension of wavelength λ can be obtained, and a three-dimensional chromatogram is created based on this data. be able to.
[0003]
In such a three-dimensional chromatogram, when a peak top appears at a certain time t1, a spectrum (absorption or reflection spectrum) obtained by extracting information in the wavelength direction at the time t1 can be obtained. Therefore, in order to identify the substance corresponding to each peak, the correspondence between the substance and the spectrum at the peak top of the substance is registered in a reference table in advance. Then, the spectrum at the time of the peak top obtained by the chromatographic analysis of the unknown sample is determined, the similarity of the shape between this spectrum and the spectrum registered in the reference table is determined, and based on the result, the unknown substance is determined. (For example, refer to Patent Document 1).
[0004]
[Patent Document 1]
JP-A-61-111425
[0005]
[Problems to be solved by the invention]
In such chromatographic analysis, when a plurality of samples are measured, it is not always necessary to identify what each substance contained in the sample is, and it is not necessary to identify components of other samples or samples analyzed in the past. In many cases, only the identity or similarity of the data needs to be examined. For example, when there are a plurality of water samples, it is possible to know whether or not the samples are obtained from the same water source, without identifying the components, as long as the same components are included.
[0006]
However, in the peak identification method as described above, the spectrum of the substance to be identified needs to be registered in the reference table in advance, and the peak for which no such substance exists in the reference table is identified. It will be concluded as impossible. Therefore, even when it is desired to simply determine the similarity between samples as described above, it is impossible to determine the similarity when the sample component does not exist in the reference table.
[0007]
The present invention has been made to solve such a problem, and a main object of the present invention is to solve the problem that the components contained in the sample are not present in the reference table and the components corresponding to the peaks appearing in the chromatogram cannot be identified. Even if there is, it is an object of the present invention to provide a data processing device capable of determining the similarity between components contained in a plurality of samples or between samples.
[0008]
[Means for Solving the Problems and Effects]
A first invention made to solve the above-mentioned problem is a data processing device for a chromatograph that sequentially collects a spectrum of a sample eluted from a column for component separation,
a) data storage means for storing and storing spectral data belonging to peaks appearing in the chromatogram of a sample analyzed in the past in a database;
b) designation means for an analyst to designate a peak of a chromatogram of a sample stored in the data storage means or a newly analyzed sample or a spectrum belonging to the peak;
c) spectrum similarity calculating means for calculating the similarity between any two spectra;
d) A spectrum designated by the designation means or a representative spectrum corresponding to the designated peak is used as a search key, and all spectrum data stored in the data storage means or a range limited based on an instruction therein by an analyst. Search means for searching for peaks having a high spectral similarity calculated by the spectrum similarity calculating means, with the spectral data of the peak included in
It is characterized by having.
[0009]
In the data processing apparatus according to the first invention, spectral data belonging to peaks appearing in the chromatogram of a sample analyzed in the past is made into a database and stored in the data storage means. Here, it is preferable that the spectrum data belonging to the peak is a spectrum representing the peak, typically, the spectrum data at the position of the peak top. The analyzer specifies the peak of the chromatogram of the sample stored in the data storage or newly analyzed sample and the spectrum belonging to the peak as the search key by the specifying means. On the other hand, when it is desired to narrow down some conditions for the search target, for example, analysis date and time, an analyst, a specific sample classification, etc., such conditions are also input. The search means provides the spectrum similarity calculation means with the spectrum data when the spectrum is designated and the representative spectrum data corresponding to the peak when the peak is designated, and all the data stored in the data storage means. The spectrum data or the spectrum data sequentially selected from the spectrum data of the peaks included in the limited range based on the instruction from the analyst as described above is provided to the spectrum similarity calculating means, and the spectrum similarity is calculated sequentially. Then, a peak that gives a high spectral similarity is extracted from the search targets.
[0010]
Therefore, regardless of whether a component is identified for the peak or not, if a sample having the same or similar component exists in the search target, this is extracted as a peak giving a high spectral similarity. Will be. With this, when a similar sample has been analyzed in the past for a certain sample, it is automatically searched, and the spectrum similarity is provided to the analyst together with an index indicating the degree of identity. be able to. As a result, as compared with the conventional data processing apparatus, the analyst can easily identify and estimate the sample components, and the accuracy thereof can be improved.
[0011]
In the first invention, the similarity of peaks is determined from the similarity of the spectrum shapes, and the identity and similarity of the sample components are determined based on the similarity. By utilizing the fact that the shape is deformed, a configuration may be employed in which analysis condition information is searched for instead of chromatogram data.
[0012]
That is, the second invention is a data processing device for a chromatograph that sequentially collects a spectrum of a sample eluted from a column for component separation,
a) data storage means for storing spectrum data belonging to peaks appearing in the chromatogram of the standard sample under various analysis conditions used in the past analysis in a database in association with the analysis condition information, and
b) designation means for the analyst to designate a peak of a chromatogram of a standard sample or a spectrum belonging to the peak under the analysis conditions stored in the data storage means or under the analysis conditions used for the new analysis;
c) spectrum similarity calculating means for calculating the similarity between any two spectra;
d) A spectrum designated by the designation means or a representative spectrum corresponding to the designated peak is used as a search key, and all spectrum data stored in the data storage means or a range limited based on an instruction therein by an analyst. Searching means for searching for analysis condition information having a high spectrum similarity calculated by the spectrum similarity calculating means, with the spectral data included in the search object as a search target,
It is characterized by having.
[0013]
According to this configuration, it is possible to easily search for analysis condition information that can provide a spectrum shape with high similarity based on the results of past analysis. The analysis condition dependency of the analysis result can be grasped, and the optimum analysis conditions and analysis conditions for the components to be analyzed can be more easily examined.
[0014]
In the data processing apparatus according to the first and second aspects of the present invention, the search result obtained by the search means can be provided to the analyst in various formats. An output unit that rearranges the extracted result in the order of the degree of spectrum similarity and outputs the result may be further provided. The output here is, for example, a display output on a display screen of a display unit, or printing of paper or the like by a printing unit. A predetermined threshold value may be set for the search result by the search means, and only those having a spectral similarity exceeding the threshold may be selected and arranged in descending order of the spectral similarity.
[0015]
Further, a third invention made to solve the above-mentioned problem is a chromatographic data processing device for sequentially collecting spectra of a sample eluted from a column for component separation,
a) data storage means for storing chromatogram data in a database so that at least spectral data belonging to peaks appearing in the chromatogram of a sample analyzed in the past can be referred to;
b) designation means for the analyst to designate any of a plurality of chromatograms among the chromatograms stored in the data storage means;
c) spectrum similarity calculating means for calculating the spectral similarity for all combinations of peaks between different chromatograms with respect to the peaks appearing in the plurality of chromatograms specified by the specifying means,
d) Associating all the spectral similarities calculated by the spectral similarity calculating means or the spectral similarities equal to or more than a predetermined threshold value with the display of the peak on which the calculation is based, and differentiating the level of the spectral similarity. Output means for outputting,
It is characterized by having.
[0016]
In the data processing device according to the third invention, the spectrum similarity calculating means reads out, from the data storage means, spectral data of one or more peaks appearing in the plurality of chromatograms specified by the specifying means, and The spectral similarity is calculated for each combination of the peaks. The output means is configured to easily recognize all the spectrum similarities calculated by the spectrum similarity calculation means or the spectrum similarities equal to or greater than a predetermined threshold value with the set of peaks on which the calculation is based. And output in such a form that the level of the spectrum similarity can be easily visually recognized. This makes it possible to easily investigate and determine the identity and similarity of the components contained in a plurality of samples analyzed in the past.
[0017]
BEST MODE FOR CARRYING OUT THE INVENTION
Hereinafter, a high-performance liquid chromatograph (HPLC) to which a data processing device according to an embodiment of the first invention is applied will be described with reference to the drawings. FIG. 1 is an overall configuration diagram of this HPLC.
[0018]
The sample liquid to be analyzed is injected by the injector 3 into the eluent (mobile phase) sucked by the liquid sending pump 2 from the eluent tank 1 and sent to the column 4. Since the time during which each component in the sample passes through the column 4 (retention time) varies depending on the nature of the component, each component in the sample is separated in the time direction and eluted from the outlet of the column 4. In the detection unit 5 provided at the outlet of the column 4, the eluate from the column 4 is passed through the flow cell 51, and white light from the light source 52 is transmitted through the flow cell 51. The white light is absorbed in the flow cell 51 at a wavelength specific to the components contained in the eluate. The transmitted light is dispersed in wavelength by the spectroscope 53, and the light intensity for each wavelength is simultaneously detected by the photodiode array 54.
[0019]
The signal detected by the photodiode array 54 is amplified by an amplifier 6 and converted into a digital signal by an A / D converter 7 before being input to a personal computer (hereinafter referred to as a personal computer) 8. The personal computer 8 stores programs for various data analyses, and performs qualitative analysis and quantitative analysis of the components contained in the sample by executing analysis processing according to the programs on the acquired data. Execute. The result is displayed on a monitor attached to the personal computer 8 or printed out by a printer. Note that the personal computer 8 has not only data processing but also a function of controlling the operation of each part of the HPLC.
[0020]
In the HPLC configured as described above, the detection unit 5 collects the absorbance spectrum of the eluate from the column 4 every moment. Therefore, as shown in FIG. 2, the data input to the personal computer 8 is spectral data that spreads in the direction of the wavelength λ at every predetermined data collection time interval. If the spectrum data is integrated in the wavelength direction at each measurement time, and this is taken as the vertical axis and the time t is taken along the horizontal axis, a normal two-dimensional chromatogram is obtained.
[0021]
FIG. 3 is a block diagram showing a configuration of a main part of the personal computer 8. A main control / processing section 10 mainly composed of a CPU functionally includes a spectrum similarity calculating section 11 and a spectrum similarity determining section 12, an input section 13 including a pointing device such as a keyboard and a mouse, and a screen of a monitor 15. A display control unit 14 for outputting a display signal to be displayed on the upper side, a work memory 16 as a temporary storage unit, a data storage unit 20 including a hard disk drive and the like are connected.
[0022]
The data storage unit 20 is a kind of database relating to chromatogram data already collected by the HPLC, and stores attribute information of peaks appearing in each chromatogram (for example, peak retention time, component name, area, height, etc.). A peak attribute information storage unit 21, a representative spectrum storage unit 22 storing spectrum data of a representative spectrum for each peak, and a chromatogram data storage storing all chromatogram data for each analysis. The units 23 are provided in association with each other. The ktomogram data referred to here is a set of data arranged in a three-dimensional space of a time axis, a relative intensity axis, and a wavelength axis, and the spectrum data of a representative spectrum can be obtained by calculation from the chromatogram data. It is. However, since the calculation requires time, the present apparatus stores in advance the spectrum data of the representative spectrum separately from the ktomogram data. Thus, when a certain peak is specified, the spectrum data of the representative spectrum of the peak can be quickly read from the representative spectrum storage unit 22. Here, the representative spectrum is defined as the spectrum at the position of the peak top, but is not necessarily limited thereto.
[0023]
Next, characteristic data processing in the data processing apparatus of the present embodiment will be described with reference to the flowchart of FIG.
First, the operator displays a two-dimensional chromatogram (hereinafter, simply referred to as “chromatogram” for simplicity of “two-dimensional”) obtained on the execution of a certain sample on the display screen of the monitor 15. By the operation of 13, any one of the peaks appearing in the chromatogram is designated as a search key (step S10). However, it is not always necessary to display the chromatogram.For example, a peak table listing peaks detected in accordance with a predetermined algorithm is displayed for the chromatogram, and a peak serving as a search key is specified from the table. You may.
[0024]
Next, the operator specifies the range of the similarity search target of the search key by operating the input unit 13 (step S11). There are various methods for specifying the range. For example, a method for all data collected so far, a specific period of data collected in the past (for example, one month in November last year, etc.) To specify a file that contains a specific character string (for example, "water quality") in the file where the data is stored. If the data files are grouped and stored in multiple folders. For example, there is a method of designating a specific folder.
[0025]
When an instruction to start processing is given by the operator (step S12), the main control / processing unit 10 reads out the spectrum data of the representative spectrum of the peak designated as the search key from the representative spectrum storage unit 22, and reads the area A of the work memory 16. (Step S14). Note that one spectrum may be designated from the beginning instead of the peak in step S10, and in that case, the process in step S14 can be omitted.
[0026]
Subsequently, the spectrum data of the representative spectrum corresponding to the first peak in the search range specified in step S11 is read from the representative spectrum storage unit 22, and stored in the area B of the work memory 16 (step S15). Then, the spectrum similarity calculation unit 11 calculates the spectrum similarity r of the two pieces of spectrum data stored in the A region and the B region of the work memory 16 and stores the calculated value in the C region of the work memory 16 at that time. The peak is stored in association with the identifiable information (step S16). As a similarity calculation method, for example, a method described in JP-A-61-111425 can be used. That is, an n-dimensional vector having a component of the intensity Ik at n wavelengths λk (k is an integer of 1 to n) in the spectrum is defined, and the n-dimensional vector defined by the representative spectrum as a search key and the search target are defined. A product obtained by dividing the inner product of an n-dimensional vector defined by a certain representative spectrum by the product of the magnitudes of the two vectors is determined as the spectral similarity r. When the two spectra completely match, the spectrum similarity r becomes 1, and the closer to 1, the higher the similarity.
[0027]
Next, it is determined whether or not the calculation processing of the spectrum similarity for all the peaks to be searched has been completed (step S17). If not completed, the representative spectrum of the next peak within the specified search range is determined. The spectrum data is read out and overwritten on the area B of the work memory 16 (step S18), and the process returns to step S16. Therefore, by repeating the processing of steps S16 to S18, the spectral similarity between the representative spectrum of one peak serving as a search key and the representative spectrum of N (N is 1 or more) peaks included in the designated search range. r is sequentially calculated and stored in the C area of the work memory 16.
[0028]
When the calculation process of the spectrum similarity is completed for all the peaks in the search target range, the process proceeds from step S17 to S19, where the spectrum similarity determination unit 12 determines the N number of spectrum similarities stored in the C area of the work memory 16. It is checked whether or not each of the degrees r is equal to or greater than a preset threshold, and peaks having a spectral similarity r of less than the threshold are excluded from the search results (step S19). This determination threshold may be input and set by an operator in advance, or the apparatus itself may have the default value.
[0029]
After screening the peaks having a relatively low spectral similarity r as described above, the spectrum similarity determination unit 12 regards the remaining search result peaks in descending order of the spectral similarity r, that is, high similarity. (Step S20). Then, the search result is displayed on the display screen of the monitor 15 via the display control unit 14 (step S21). At this time, the attribute information relating to the peak is obtained from the peak attribute information storage unit 21 and the cutogramogram data is obtained from the chromatogram data storage unit 23, and the peak name and chromatogram, or other information as necessary. It is good to display with.
[0030]
By looking at the search results displayed on the display screen of the monitor 15 in this way, the operator can easily and reliably know which peak analyzed as the past is similar to the peak used as the search key, Even if the component of the peak has not been identified and the component name is unknown, it can be determined whether or not the component is the same.
[0031]
In the above description, the similarity of the peak is substantially determined by using the search target as the spectrum data. However, as one embodiment of the data processing apparatus according to the second invention, the analysis method, that is, the analysis condition information is set as the search target. It can also be configured. In order to enable such a search, chromatogram data obtained as a result of analyzing one or more types of standard samples under various analysis conditions is used as a reference database. Then, while a spectrum associated with one piece of desired analysis condition information is used as a search key, a spectrum stored in the reference database is set as a search target, and each spectrum in the search range is searched for in the same manner as described above. Then, the spectral similarity may be calculated for each of them, and the analysis condition information may be rearranged and displayed in descending order of the spectral similarity.
[0032]
In step S10, instead of specifying one peak or spectrum as a search key, a plurality of peaks or spectra are specified as search keys, and chromatogram data and peaks are searched for the plurality of search keys. It may be. In this case, peaks having spectral similarities equal to or greater than the determination threshold and chromatograms having the peaks for all specified search keys may be positioned at the top and arranged in descending order of spectral similarity. Or you may sort in the order of the chromatogram in which the number of peaks corresponding to the search key is large. According to this, with respect to a sample containing a plurality of components, a sample having a high possibility of containing the same plurality of components can be searched from the past analysis.
[0033]
Next, an embodiment of the data processing apparatus according to the third invention will be described. The basic configuration of the data processing apparatus of this embodiment is the same as that of the above embodiment, but the data processing procedure and the display method are different from those of the above embodiment. Will be explained. FIG. 5 is a flowchart showing a data processing procedure according to this embodiment, and FIG. 6 is a view showing an example of a graph displayed on the display screen of the monitor as a result.
[0034]
First, the operator selects a plurality of chromatograms including peaks whose components are to be identified and compared by operating the input unit 13 (step S30), and further inputs a determination threshold of the spectrum similarity (step S31). When an instruction to start processing is given by the operator (step S32), the main control / processing unit 10 reads out the spectrum data of the representative spectra of all peaks appearing in the specified chromatogram from the representative spectrum storage unit 22, and reads the work data. It is stored in the memory 16 (step S33).
[0035]
Next, the spectrum similarity calculation unit 11 selects one peak between different chromatograms for all the spectrum data stored in the work memory 16 and calculates the spectrum similarity r of the two spectrum data. Then, the value is stored in the area C of the work memory 16 in association with the identifiable information of the peak combination at that time (step S34). Then, it is determined whether or not the calculation process of the spectrum similarity r has been completed for all possible combinations of peaks (step S35). If not, the next peak combination is selected (step S35). S36) Return to step S34. Therefore, by repeating the processing of steps S34 to S36, the spectrum similarity r of the spectrum data of the representative spectrum with respect to the two peaks for all combinations when one peak is selected from each of the two different chromatograms is selected. The calculated value is stored in the work memory 16.
[0036]
When the calculation processing of the spectrum similarity is completed for all the N combinations of peaks, the process proceeds from step S35 to S37, where the spectrum similarity determination unit 12 determines the N spectrum similarities stored in the C area of the work memory 16. It is checked whether or not each of the degrees r is equal to or greater than a preset threshold, and peaks having a spectral similarity r of less than the threshold are excluded from the search results. The search results screened in this way are processed as follows and displayed on the display screen of the monitor 15 (step S38).
[0037]
That is, as shown in FIG. 6, the designated chromatogram (in this case, three of A, B, and C) is displayed on the display screen 40, and the peaks that are the basis of the calculation of the spectrum similarity are displayed. Are indicated by being connected by a line 41, and the spectrum similarity r relating to the combination is numerically displayed in the display frame. The thickness of the line 41 connecting the peaks is drawn thicker as the spectrum similarity r is higher, that is, the combination that can be regarded as having higher similarity, so that the difference in similarity can be more easily understood visually. Has become. Further, the combination of peaks and the level of similarity may be displayed in a visually easy-to-understand manner by using the display color or the shade of display.
[0038]
In FIG. 6, only a combination of each peak appearing in the chromatogram B and each peak appearing in the chromatogram A, and each peak similarly appearing in the chromatogram B and each peak appearing in the chromatogram C are displayed, This is to prevent the display from becoming complicated and difficult to understand. For example, when the chromatogram B or any one of the peaks is designated, the chromatogram B and other chromatograms around the peak are designated. The comparison with A and C is displayed, and the display of the comparison between the other chromatograms A and C disappears. Of course, the form of such display is not limited to this, and can be variously modified.
[0039]
In such a display screen, when the spectral similarity r between a certain peak and another peak is close to 1, it can be determined that there is a high possibility that those peaks are derived from the same component. Here, if a component has already been identified in any one of those peaks, the component name can be referred to. For example, in FIG. 6, it is assumed that the second peak B2 of the chromatogram B is an unidentified component. Since the spectral similarity r between this peak B2 and the second peak C2 of the chromatogram C is quite close to 1, it can be inferred that both are the same component. At this time, when the operator moves the cursor 43 over the second peak C2 of the chromatogram C and performs a click operation with the mouse in order to refer to the peak attribute information of the chromatogram C, the peak C2 has already been set. If the component has been identified, the component name (here, “benzoic acid”) 44 is displayed on the screen.
[0040]
By such an operation, it can be estimated that the component of the second peak B2 of the chromatogram B is also "benzoic acid". Then, when the operator moves the cursor 43 over the second peak B2 of the chromatogram B and performs a click operation with the mouse following the above operation, a component name input dialog box for the peak B2 of the unidentified component is displayed. Therefore, the user may input the component name “benzoic acid” from the keyboard. As a result, information on the component name relating to the second peak B2 of the chromatogram B is added to the peak attribute information. In this manner, the component of the unidentified component can be estimated with reference to the spectral similarity between the peaks.
[0041]
Of course, in this embodiment, when the operator first specifies a chromatogram, one or more peaks appearing in the chromatogram are specified to be excluded from the spectrum similarity calculation process, or conversely, only a specific peak is specified. May be added to the spectrum similarity calculation process. By narrowing down the target for calculating the spectrum similarity in this way, the processing time can be shortened, and it is possible to prevent a large number of unnecessary results from appearing on the display screen and becoming complicated.
[0042]
Further, each of the above embodiments is merely an example of the present invention, and it is apparent that the present invention is included in the present invention even if it is appropriately modified, modified, or added within the scope of the present invention.
[Brief description of the drawings]
FIG. 1 is an overall configuration diagram of a high-performance liquid chromatograph (HPLC) including a data processing device according to an embodiment of the first invention.
FIG. 2 is a diagram showing an example of a three-dimensional chromatogram collected by this HPLC.
FIG. 3 is an exemplary block diagram showing a configuration of a main part of a personal computer which embodies the data processing device of the embodiment.
FIG. 4 is a flowchart of processing performed in the data processing device of the present embodiment.
FIG. 5 is a flowchart showing a data processing procedure in a data processing device according to an embodiment of the third invention.
FIG. 6 is a view showing an example of a graph displayed on a display screen of a monitor as a result of the data processing of FIG. 5;
[Explanation of symbols]
1 ... Eluent tank
2 ... Liquid pump
3. Injector
3. Input part
4 ... Column
5 Detector
51… Flow cell
52 ... light source
53 ... Spectroscope
54 ... Photodiode array
6 ... Amplifier
7 A / D converter
8 ... PC
10: Main control / processing unit
11: Spectrum similarity calculation unit
12: spectrum similarity determination unit
13 ... input section
14. Display control unit
15 Monitor
20 Data storage unit
21: Peak attribute information storage unit
22 ... Representative spectrum storage unit
23: Chromatogram data storage

Claims (4)

In a chromatographic data processor for sequentially collecting the spectrum of a sample eluted from a column for component separation,
a) data storage means for storing and storing spectral data belonging to peaks appearing in the chromatogram of a sample analyzed in the past in a database;
b) designation means for an analyst to designate a peak of a chromatogram of a sample stored in the data storage means or a newly analyzed sample or a spectrum belonging to the peak;
c) spectrum similarity calculating means for calculating the similarity between any two spectra;
d) A spectrum designated by the designation means or a representative spectrum corresponding to the designated peak is used as a search key, and all spectrum data stored in the data storage means or a range limited based on an instruction therein by an analyst. Search means for searching for peaks having a high spectral similarity calculated by the spectrum similarity calculating means, with the spectral data of the peak included in
A data processing device for a chromatograph, comprising: In a chromatographic data processor for sequentially collecting the spectrum of a sample eluted from a column for component separation,
a) data storage means for storing spectrum data belonging to peaks appearing in the chromatogram of the standard sample under various analysis conditions used in the past analysis in a database in association with the analysis condition information, and
b) designation means for the analyst to designate a peak of a chromatogram of a standard sample or a spectrum belonging to the peak under the analysis conditions stored in the data storage means or under the analysis conditions used for the new analysis;
c) spectrum similarity calculating means for calculating the similarity between any two spectra;
d) A spectrum designated by the designation means or a representative spectrum corresponding to the designated peak is used as a search key, and all spectrum data stored in the data storage means or a range limited based on an instruction therein by an analyst. Searching means for searching for analysis condition information having a high spectrum similarity calculated by the spectrum similarity calculating means, with the spectral data included in the search object as a search target,
A data processing device for a chromatograph, comprising: 3. The chromatographic data according to claim 1, further comprising an output unit that rearranges peaks or analysis condition information extracted by the search by the search unit in the order of the degree of spectral similarity and outputs the sorted data. Processing equipment. In a chromatographic data processor for sequentially collecting the spectrum of a sample eluted from a column for component separation,
a) data storage means for storing chromatogram data in a database so that at least spectral data belonging to peaks appearing in the chromatogram of a sample analyzed in the past can be referred to;
b) designation means for the analyst to designate any of a plurality of chromatograms among the chromatograms stored in the data storage means;
c) spectrum similarity calculating means for calculating the spectral similarity for all combinations of peaks between different chromatograms with respect to the peaks appearing in the plurality of chromatograms specified by the specifying means,
d) Associating all the spectral similarities calculated by the spectral similarity calculating means or the spectral similarities equal to or more than a predetermined threshold value with the display of the peak on which the calculation is based, and differentiating the level of the spectral similarity. Output means for outputting,
A data processing device for a chromatograph, comprising:

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