JP5270439B2 - Chromatography data processing apparatus and program - Google Patents

Abstract

<P>PROBLEM TO BE SOLVED: To facilitate setting a parameter for the analysis of data. <P>SOLUTION: The data processing apparatus for chromatography is configured to perform analysis of data by adapting the parameter set to a chromatogram. A dialog box with a parameter input area R1 for input of the parameter and a chromatogram display area R2 displaying the chromatogram is displayed and, when a [test] button area R3 is clicked, the parameter input to the parameter input area is adapted to the chromatogram to perform temporary analysis and the analysis results are output to the chromatogram display area. The input of the parameter and a test are repeatedly executed and, when a desired parameter is obtained, an [adaptation] button area R4 is clicked to store the parameter and the analysis results at that point. <P>COPYRIGHT: (C)2011,JPO&amp;INPIT

Description

  The present invention relates to a chromatographic data processing apparatus and program, and more specifically, to an improvement in a function for creating a parameter to be applied to a chromatogram when performing data analysis or the like.

  There is a chromatographic data processing apparatus (system) that performs predetermined data analysis on data output from a chromatography apparatus that performs analysis such as liquid chromatography and gas chromatography, and outputs the result. Data analysis performed in this chromatographic data processor detects the peak of the chromatogram measured by the chromatographic device, identifies the peak, and refers to the measured chromatogram to generate a calibration curve or calibration curve. Or create it. This type of data processing apparatus is disclosed in, for example, Patent Document 1.

  As disclosed in Patent Document 1, the chromatography / data processing apparatus performs waveform processing calculation on acquired data (chromatogram), performs data analysis such as identification / quantitative calculation, and outputs the result. . At this time, in practice, various parameters for data analysis are set, and arithmetic processing is performed based on the set parameters to perform data analysis. In order to perform one data analysis, a plurality of parameters are required. A set of the plurality of parameters is stored in a unit called “method”, and the stored predetermined “method” is applied to the chromatogram for analysis. This “method” can be newly created and set, or a “method” already created and saved can be modified.

  FIG. 1 shows a data analysis procedure including setting processing of parameters constituting the “method”. First, as shown in FIG. 1A, the control unit of the chromatography / data processing apparatus reads out the chromatogram to be analyzed, and displays it in the chromatogram display window W1 on the display screen of the display device.

  Next, as shown in FIG. 1B, the control unit draws a method setting dialog box W2 so as to overlap the chromatogram display window W1. The method setting dialog box W2 includes a plurality of parameter input boxes B1 for data analysis, and the user inputs predetermined parameters to the input boxes B1. Each input box B1 of this dialog box W2 may be blank as an initial value, may display a basic value set in advance, or if a method that has already been created and saved is specified, A plurality of parameters constituting the method may be displayed in the corresponding input box B1. The user inputs data analysis parameters that would be appropriate for analyzing the chromatogram drawn in FIG. 1A in the input box B1, and a predetermined file name is added to the method including the plurality of parameters. Add and save. This saving is performed by inputting a command from the input device of the chromatography data processing apparatus or clicking a “save button” (not shown) prepared in the dialog box W2. When the content of the method is confirmed by this saving process, the control unit closes the dialog box W2 as shown in FIG. Thereby, the user can visually recognize the chromatogram display window W1.

  Next, as shown in FIG. 1D, a method designating dialog box W3 is opened, and one of the stored methods is designated in the file designating box B2 and applied to the chromatogram (execution button). Click B3). Then, the control unit closes the dialog box W3 and applies the specified method to perform arithmetic processing for data analysis, and displays the result in the result display window W4.

Japanese Patent No. 3125449

  By the way, it is very difficult to set all the parameters that make up the method at once and obtain the expected result. Therefore, the result displayed in the result display window W4 is confirmed, and if a satisfactory result is not obtained, the method setting dialog box W2 is opened again to display the created method (FIG. 1B). ), Reset some parameters, save the method again and close the dialog box (FIG. 1 (c)), then reopen the dialog box W3 for application to the chromatogram (FIG. 1 (d)). ), Apply the reset and re-saved method to the chromatogram to be analyzed, close the dialog box, and execute the process of reconfirming the result (FIG. 1 (e)). By repeating this time-consuming series of operations a number of times, the expected result is finally obtained and the parameters are determined, so the work is complicated and it takes time to finally obtain the desired analysis result There is.

  That is, for example, when “peak detection” is performed as data analysis, as parameters for peak detection, slope sensitivity, level of smoothing, threshold for noise removal, etc. are generally used. None of these parameters can be determined intuitively by looking at the chromatogram displayed in the chromatogram display window W1. Accordingly, initially, appropriate values are set for the respective parameters, the dialog box W2 is once closed, and the method including the parameters set in the chromatogram is applied. And the peak detection result displayed on the chromatogram on the result display window W4 obtained by data analysis is confirmed, and which parameter is inappropriate is estimated. Then, the method setting dialog box W2 is opened again, the value of the parameter which seems to be inappropriate is changed, the dialog box W2 is closed again, and the dialog box W3 for applying to the chromatogram is opened again, and the new parameter is set. Apply a method containing to the chromatogram. After repeating the trial and error of these series of operations, the appropriate parameters are finally determined. The same applies to other data analysis.

  Furthermore, when the method setting dialog box W2 is opened and various parameters are input, the chromatogram display window W1 is hidden by the dialog box W2, so consider how many parameters to use while viewing the chromatogram. I can't. Therefore, the user first closes the dialog box W2 and causes the chromatogram display window W1 to be displayed in the foreground, seeing the chromatogram, how many parameters are to be considered, remembering the parameters, or separately writing a memo, etc. This requires a procedure of opening the dialog box W2 and inputting it, which is complicated.

  Further, recent chromatographic data processing apparatuses have a function capable of simultaneously measuring a plurality of data channels when measuring one chromatogram. Then, even if all parameters can be set properly at one time for a certain data channel, the dialog box displaying the method is closed once, and the chromatogram loaded on the screen is switched to another data channel. After that, you may need to open the dialog box again and set the parameters again.

  Furthermore, even if all parameters can be set appropriately at one time, the expected result may not be obtained unless the method is applied to a plurality of chromatograms. Even in such a case, it is necessary to close the dialog box for displaying the method once, switch the chromatogram read on the screen to another chromatogram, and then reapply the method.

  In either case, a series of dialog boxes are opened, information for specifying parameters and methods to be applied is input using a given input box, the dialog box is closed and applied to the loaded chromatogram. Since the expected result is obtained for the first time by repeating the operation, there is a problem that the operation is complicated and the labor required for data analysis is large.

In order to solve the above-described problems, a chromatographic data processing apparatus according to the present invention (1) displays a parameter setting window overlaid on a chromatogram display window for displaying a chromatogram to be analyzed, and sets the parameter. A chromatographic data processing apparatus for performing data analysis by applying a parameter set using a window for analysis to the chromatogram to be analyzed, wherein the parameter setting window includes a parameter input area for inputting the parameter, A chromatogram display area for displaying the chromatogram to be analyzed, and a user interface for executing “test”. When the user interface for executing “test” is activated, Entered in the parameter input area Applying the parameter to a chromatogram displayed on the chromatogram display area, the result of obtained example Bei control means for executing processing for displaying on the chromatogram display area.
(2) The parameter setting window further has a user interface for executing “Apply”, and when the user interface for executing “Apply” is activated, the parameters input to the parameter input area as formal processing May be applied to the chromatogram of the analysis target displayed in the chromatogram display window, and a function of executing processing for storing the obtained result in association with the chromatogram of the analysis target may be provided.

  In the embodiment, the parameter setting window uses a dialog box, but another window may be used. In short, a parameter input area for parameter input (including editing / change) and a chromatogram display area for displaying a chromatogram for reference at the time of parameter input may be set in one window. However, it is preferable to use a dialog box because it is displayed in the foreground and is not hidden by other windows.

Since the user can try how many parameter values the user sees while viewing the chromatogram displayed in the chromatogram display area, there is a high possibility that a more appropriate parameter can be set from the beginning. The input / set parameters are applied to the reference chromatogram displayed in the chromatogram display area, and the data analysis result is displayed in the chromatogram display area. Therefore, the user can close the parameter setting dialog box as before, and perform the parameter setting without performing a process such as opening a dialog ram for specifying a parameter (method) for executing data analysis. The application result of the set parameter can be shown on the chromatogram with the window open. Then, if the applied result is inappropriate, the user estimates the parameter causing the inappropriateness, changes the value of the corresponding parameter, applies the changed parameter to the chromatogram, and calculates the result. Redisplay. In this way, a series of operations for parameter setting (resetting), data processing based on the parameter setting, and display of the result based on the parameter setting can be performed while the parameter setting window remains open, thus simplifying the processing. At the same time, parameters and results can be compared on the same screen, so the types and values of parameters to be corrected can be easily conceived. Furthermore, if the setting window has a user interface for starting test execution and application execution, the processing can be performed more easily.

(3) The parameter input area sets a plurality of parameters, records the plurality of parameters when the user interface for executing the “apply” is activated, as a method, and stores the stored method Can be applied to another chromatogram to enable data analysis .

(4) Multiple chromatograms obtained from one sample are distinguished for each data channel,
The parameter setting window includes a user interface for switching a data channel of a chromatogram to be displayed in the chromatogram display area, and when the data channel is switched by the user interface , the parameter input window parameter input is not switched, may be applied to the parameters input to the parameter input region with respect to the switched data channel you to perform the data analysis. This is preferable because the parameter setting and analysis processing can be performed by switching the different data channels without opening the parameter setting window without closing.

(5) A plurality of chromatograms are stored, and the parameter setting window selects a chromatogram to be displayed in the chromatogram display area from the stored plurality of chromatograms and switches the display. for example Bei the interface,
When the user interface is switched, the parameter input in the parameter input area is not switched, and the parameter input in the parameter input area is applied to the switched chromatogram so that data analysis can be performed. Good. This is preferable because, for each of the different chromatograms, parameter setting and analysis processing can be performed by switching while leaving the parameter setting window open without closing.

(6) The parameter input area includes an area for inputting a parameter for creating a calibration curve, and has a calibration curve creation function for creating a calibration curve based on the parameters in order to create the input calibration curve. The parameter setting window may include a calibration curve display area for displaying a calibration curve created by the calibration curve creation function.

(7) in the parameter input area, an area for inputting a parameter for creating a calibration curve, a calibration curve creating function that creates a calibration curve based on the parameters for creating a calibration curve that is the input The parameter setting window may include a calibration curve display area for displaying a calibration curve created by the calibration curve creation function.

  The inventions of (5) and (6) can compare these three pieces of information by taking a layout in which the calibration curve display area and the calibration curve display area are arranged on the same screen as the parameter input area and the chromatogram display area. Therefore, it is possible to easily and accurately determine whether or not the parameter is appropriate.

  (7) The program of the present invention causes a computer to realize the means and function of the chromatography data processing apparatus according to any one of (1) to (6).

  In the present invention, since the parameter input area and the chromatogram display area are displayed in the same window, the application result of the set parameter can be shown on the chromatogram while the parameter setting window remains open. it can. Then, if the applied result is inappropriate, the user estimates the parameter causing the inappropriateness, changes the value of the corresponding parameter, applies the changed parameter to the chromatogram, and calculates the result. Since a series of operations such as redisplay can be performed with the parameter setting window open, processing is simplified and parameters and results can be compared on the same screen. The types and values of parameters can also be easily conceived.

It is a figure explaining a prior art example. 1 is a block diagram illustrating a preferred embodiment of the present invention. It is a figure which shows an example of the layout of the dialog box for implement | achieving an automatic peak detection function. It is a figure which shows an example of the layout of the dialog box for implement | achieving a peak identification function. It is a figure which shows an example of the layout of the dialog box for implement | achieving a calibration curve creation function. It is a figure which shows an example of the layout of the dialog box for implement | achieving a calibration curve creation function. It is a figure which shows an example of the layout of the dialog box for implement | achieving an average molecular weight calculation function. It is a figure which shows an example of the layout of the dialog box for implement | achieving a manual peak processing function. It is a figure explaining an Example.

  FIG. 2 shows an embodiment of a chromatography system including a chromatography data processing apparatus according to the present invention. A chromatographic apparatus main body 1 that performs analysis such as liquid chromatography and gas chromatography, and a chromatographic / data processing apparatus 10 that acquires data (chromatogram) output from the chromatographic apparatus main body 1 and performs data analysis; It has.

  The chromatography apparatus main body 1 includes a mechanism for sending unknown samples or standard samples to be analyzed to cells in the detection apparatus via the columns, and then discharging the samples. The detection apparatus includes an optical system that irradiates a cell with desired light or detects light that has passed through a cell (sample in the cell), and a detector that is installed on the output side of the optical system. . The detector output signal is output in time series from the detector. This output time-series data becomes a chromatogram.

  The chromatographic data processing apparatus 10 performs various data analysis on the acquired chromatogram, and its hardware configuration includes an A / D converter 11, a memory 12, a control unit (CPU) 13, and the like. , An external storage device 14, an input device 15 such as a keyboard / pointing device, a display device 16, and a printer 17. The A / D converter 11 samples the output signal (analog data) from the detector and converts it into digital data. The converted data is stored in the memory 12.

  The control unit 13 reads predetermined data (chromatogram) stored in the memory 12 and draws it on the display device 16. The data once stored in the memory 12 may be read and drawn on the display device 16, or the data captured via the A / D converter 11 may be drawn on the display device 16 in real time. Also good. The memory 12 is also used as a work memory (buffer memory) when the control unit 13 performs an operation. The external storage device 14 is a non-volatile memory, and stores data analysis results and various data analysis parameters (methods). The control unit 13 applies a set method (a plurality of parameters) to the chromatogram, performs predetermined data analysis, draws the data analysis result on the display device 16, and prints it from the printer 17. It has a function to out. Since the data analysis process itself can use a conventional algorithm, its detailed description is omitted.

  Next, a method for creating / editing a method for data analysis, which is a main part of the present invention, will be described. The control unit 13 of the present embodiment displays the chromatogram for analysis in the “chromatogram display window W1” shown in FIG. In this state, a method input / edit execution command for peak detection is received by an instruction from the input device 15 (command input, click of a predetermined icon button on the menu screen prepared on the display screen, etc.). Then, the control unit 13 displays a method setting dialog box shown in FIG. 3 on the display screen of the display device 16. That is, since the method setting dialog box is displayed over the upper surface of the chromatogram display window W1, the lower chromatogram display window W1 is hidden and displayed in the chromatogram display window W1. The chromatogram to be analyzed becomes invisible in that state.

  FIG. 3 shows an example of a dialog box layout for realizing the automatic peak detection function. In addition to a plurality of conventional parameter input areas R1, a chromatogram display area R2 is provided in a part of the parameter input area R1 (upper side area in this example). The control unit 13 draws the chromatogram read as the analysis target in the chromatogram display region R2. Further, this chromatogram display area is an area for displaying an analysis result obtained by applying the method to the chromatogram. Furthermore, the dialog box includes a [Test] button area R3 and an [Apply] button area R4 as user interfaces. The three parameters input in the parameter input area R1 are “slope sensitivity”, “smoothing level”, and “noise removal threshold”.

  Since such a layout is taken, the user can consider how many parameter values to use while viewing the chromatogram displayed in the chromatogram display region R2. That is, as shown in FIG. 1B, in the conventional method, when inputting the parameters, the chromatogram is hidden by the dialog box W2, but in this embodiment, the parameters are input while viewing the chromatogram. be able to. The user inputs a parameter for peak detection into the parameter input area R1, then operates the pointing device as the input device 15, and clicks the [Test] button area R3 to activate it.

  When the control unit 13 recognizes that the [Test] button region R3 has been clicked, the control unit 13 performs a peak detection test on the chromatogram based on the currently set parameter value, and displays the test result in the chromatogram display region R2. Display on the drawn chromatogram. As a result, the user closes the dialog box for setting the method as before and opens the dialog for specifying the method for executing the data analysis without opening the dialog for setting the method. With the box (see FIG. 3) open, the application result of the set parameters can be shown on the chromatogram. When the applied peak detection result is inappropriate, the user estimates a parameter that causes the inappropriate peak, changes the value input in the corresponding parameter input area R1, and again clicks the [TEST] button. Click area R3. Then, when recognizing the click, the control unit 13 performs a peak detection test on the chromatogram again according to the changed parameter, and displays the test result on the chromatogram drawn in the chromatogram display region R2. As described above, a series of operations for parameter setting (resetting), peak detection processing based on the parameter setting, and result display based on the parameter setting can be performed with the method setting dialog box shown in FIG. 3 open. . Note that peak detection by the “test” user interface is only a temporary result and is not stored in the chromatogram.

  On the other hand, when the control unit 13 recognizes that the [Apply] button region R4 has been clicked, the parameter value at that time is applied to the chromatogram, and is stored in the chromatogram together with the peak detection result. Accordingly, the peak detection result obtained by applying the current parameter (method) is associated with the chromatogram and stored in the external storage device 12. Further, data analysis regarding peak detection is performed on the chromatogram in this way, and information (flag etc.) indicating that the result is stored is associated with information (file name / record number etc.) specifying the chromatogram. It is recommended to prepare a table etc.

  Further, the initial value of each parameter may be a value suitable for peak detection of a general chromatogram. As a method for inputting the value of each parameter, a specific numerical value may be input, or a user interface such as a slide bar is provided on a dialog box or the like, and the slide bar is moved to the left or right. A function for automatically changing the initial value of each parameter may be prepared so that a larger peak or a smaller peak can be easily detected by sliding to. Of course, the initial value is not necessarily provided, and may be left blank.

  Further, in the present embodiment, a data channel setting area R5 is prepared near the upper end of the dialog box, and the data channel for data analysis (peak detection) can be switched using this data channel setting area R5. As a result, it is possible to continuously detect peaks of different data channels without closing the dialog box. In this data channel setting area R5, candidates for data channels to be selected are displayed in a list by a pull-down menu method, and the user selects a corresponding item from the list.

  Furthermore, a data selection area R6 is prepared at the upper end of the dialog box (next to the data channel setting area R5). In this data selection area R6, the user designates a chromatogram to be subjected to data analysis (such as inputting a file name or displaying a list of processable chromatograms and designating from there. (Specify by various methods). In response to this designation, the control unit 13 draws the corresponding chromatogram in the chromatogram display region R2 of the dialog box. Thereby, the chromatogram of data analysis object can be changed into a different chromatogram. By doing in this way, peak detection can be continuously performed for a plurality of chromatograms.

  FIG. 4 shows a dialog box for performing “peak identification” as data analysis. Recognize that an instruction to execute method input / editing for peak identification is received by an instruction from the input device 15 (command input, click of a predetermined icon button on a menu screen prepared on the display screen, etc.) The control unit 13 has the function of displaying on the display screen of the display device 16. The dialog box for peak identification also includes a chromatogram display area R2 along with a parameter input area R8. Thereby, the designated chromatogram to be analyzed is drawn in the chromatogram display area R2.

  In the dialog box, as a user interface, a [Test] button area R3, an [Apply] button area R4, a data channel setting area R5, and a data selection area R6 are provided as a user interface. And an [automatic writing] button area R7. When this [automatic writing] button region R7 is activated, the control unit 13 uses information such as the retention time of the peak detected for the chromatogram in the chromatogram display region R2 for peak identification. Is written in the parameter column in the parameter setting area R8.

  Moreover, in order to perform peak identification, it is necessary to detect the peak with respect to the chromatogram as the premise. Therefore, the control unit 13 draws the chromatogram for which the above-described peak detection processing has been completed in accordance with the designation from the user in the chromatogram display region R2. That is, the external storage device 12 includes a table in which information indicating that the peak detection has been performed by executing the embodiment illustrated in FIG. 3 and information specifying the chromatogram for which the peak detection has been performed is associated. Therefore, the control unit 13 has a function of referring to such a table and the like, displaying a list of chromatograms for which peak detection processing has been completed, and allowing the user to select a chromatogram for peak identification therefrom. Thus, it is possible to reliably set a chromatogram for which peak detection has been performed as a target of peak identification. Of course, such a function is not essential.

  By the way, in the parameter setting for peak identification, the main work is to give an appropriate peak name to a peak given a certain retention time. Therefore, the parameter input area R8 in this dialog box has columns of “number” (#), “peak name” (PEAK NAME), “channel” (CH), and “peak holding time” (tR). Yes. “Number” is a number that specifies the order of appearance of peaks from the top when viewed in time series, and is assigned in an ascending order for each peak that appears in the chromatogram displayed in the chromatogram display region R2. . The user operates the input device 15 to select the “peak name” field and input an arbitrary name there. Also, in the “channel” (CH) and “peak holding time” (tR) columns, as described above, the control unit 13 follows the click of the [automatic writing] button region R7, and the channel 13 and the holding for each peak. Get time and write.

  When the control unit 13 recognizes that the [Test] button region R3 has been clicked, the control unit 13 identifies the peak in the chromatogram based on the parameters (retention time and peak name list) set in the parameter input region R8. To do. Note that a calculation algorithm for peak identification processing based on the set parameters can be the same as the conventional algorithm. Then, the result of the peak identification process is output to the chromatogram display region R2. Also in this example, the process of clicking the [Test] button region R3 while appropriately changing the parameters is executed, and a series of operations for displaying the peak identification result can be performed while the dialog box is displayed. Even when the parameter is repeatedly changed over a wide range, it can be performed relatively easily.

  Note that peak identification by clicking the [Test] button region R3 is only a temporary result and is not stored in the chromatogram. When the control unit 13 recognizes that the [Apply] button region R4 has been clicked, the parameter value at that time is applied to the chromatogram, and is stored in the chromatogram together with the peak identification result. Thereby, the peak identification result obtained by applying the current parameter (method) is associated with the chromatogram and stored in the external storage device 12. At this time, the flag indicating that the peak identification has been completed is added to a table in which information indicating that the above-described peak detection has been performed and information specifying the chromatogram in which the peak detection has been performed are added and stored. And remember it. The management using these flags is the same in the examples described below.

  Of course, as described above, the peak identification parameter setting dialog box is also provided with the data channel setting region R5 and the data selection region R6. It is possible to continuously perform peak identification of different data channels using parameters, or to perform continuous peak identification on a plurality of chromatograms.

  FIG. 5 shows a dialog box for performing “calibration curve creation” as data analysis. It is confirmed that a method input / edit execution command for creating a calibration curve has been received by an instruction from the input device 15 (command input, click of a predetermined icon button on a menu screen prepared on the display screen, etc.) The recognized control unit 13 draws on the display screen of the display device 16.

  This dialog box includes a parameter input area R9 for inputting / editing parameters and a chromatogram display area R2 for displaying a chromatogram to be analyzed and an analysis result (test) as a user interface. The parameter input area R9 is provided with columns for setting a peak name “(PEAK NAME) and a plurality of concentrations (STD1, STD2,...).

  Further, as in the dialog box for peak identification, a [Test] button area R3, an [Apply] button area R4, a data channel setting area R5, a data selection area R6, and an [Automatic writing] button area R7 It is equipped with. When this [automatic writing] button region R7 is clicked, the control unit 13 that has recognized it writes information such as a peak name in the parameter column (PEAK NAME) for creating a calibration curve. The dialog box further includes a concentration designation region R11 for designating a concentration to be used when creating a calibration curve, and a calibration curve display region R10 for displaying a calibration curve obtained by test execution.

  In order to create a calibration curve, the peak detected in the chromatogram needs to be identified. Here, a test is performed using the peak identification dialog box shown in FIG. 4, and a calibration curve is finally used using a chromatogram in which the [Apply] button region R4 is clicked and the peak identification result is stored together with the chromatogram. Create. That is, the control unit 13 displays the chromatogram in which the peak is identified in the chromatogram display region R2. This is because, for example, the peak identification is completed with reference to a table in which the control unit 13 associates a flag indicating that the above-described peak identification has been completed in advance with information identifying the chromatogram subjected to the peak identification processing. The list of chromatograms recognized is recognized, displayed and selected from there, and the corresponding chromatogram is read out and drawn in the chromatogram display region R2. Alternatively, when reading the corresponding chromatogram by specifying the file name from the user without prior reference, it is checked whether peak identification is complete, and if it is complete, it is read as it is and the chromatogram is read. This can be realized by drawing in the display area R2.

  When setting parameters for creating a calibration curve, the main task is to input the amount (concentration) of the named peak in the standard sample. That is, the user inputs parameters manually or automatically in each column of the parameter input area R9, and then clicks the [Test] button area R3. Therefore, when recognizing that the [Test] button region R3 is clicked, the control unit 13 creates a calibration curve based on a list of peak names and amounts (concentrations) set by parameters, Draw in the calibration curve display area R10. In addition, since the conventionally well-known technique can be used for the creation algorithm of these calibration curves, the detailed description is abbreviate | omitted.

  In this embodiment, the results of the calibration curve, the chromatogram, and the parameters can be compared at the same time, so that it is easy to estimate whether the parameters are appropriate, and the parameters are reset and the calibration curve is re-established. Since the creation can be repeated while the dialog box is displayed, the operation is simplified. When the control unit 13 recognizes that the [Apply] button region R4 has been clicked, the calibration curve created at that time is stored in the external storage device 12 in association with the chromatogram.

  Furthermore, the control part 13 produces a calibration curve simultaneously with respect to a some data channel, when the peak identification is carried out to the some data channel of a chromatogram. The calibration curve may be created from a plurality of different amounts (concentrations) of standard samples. Moreover, even if it is the same amount (concentration), it may be prepared using a plurality of standard samples. When two chromatograms obtained by measuring two different amounts (concentrations) of standard samples are opened, the control unit 13 first chromatographs the chromatogram corresponding to “concentration 1” designated by the data selection region R6. Displayed in the gram display area R2. In addition, the user operates the density designation region R11 which is a user interface for density designation, selects and switches “density 1”, inputs an appropriate density, and then clicks the [Apply] button area R4. . Accordingly, the control unit 13 stores a calibration curve created by a calibration point corresponding to “concentration 1” in the external storage device 12. Next, the control unit 13 displays a chromatogram corresponding to “concentration 2” designated in the data selection region R6 in the chromatogram display region R2. Then, the user operates the density designation area R11 to switch to “density 2”, inputs an appropriate density, and then clicks the [Apply] button area R4. Accordingly, the control unit 13 stores a calibration curve created by a calibration point corresponding to “concentration 2” in the external storage device 12. Thus, a calibration curve created by two calibration points corresponding to “concentration 1” and “concentration 2” is stored. In such a procedure, a multi-inspection quantity curve can be created using a plurality of chromatograms.

  FIG. 6 shows a dialog box for performing “calibration curve creation” as data analysis. It is confirmed that a command for executing method input / editing for creating a calibration curve has been received by an instruction from the input device 15 (command input, clicking a predetermined icon button on the menu screen prepared on the display screen, etc.) The recognized control unit 13 draws on the display screen of the display device 16.

  In this dialog box, as a user interface, a parameter input area R13 for inputting and editing parameters, a chromatogram display area R2 for displaying a chromatogram to be analyzed and an analysis result (test), and a test execution are created. A calibration curve display region R12 for displaying the calibration curve. Further, the user interface includes a [Test] button area R3, an [Apply] button area R4, a data channel setting area R5, a data selection area R6, and an [automatic write] button area R7.

  When this [automatic writing] button region R7 is clicked, the control unit 13 that has recognized it writes the retention time (retention capacity) of the peak detected on the chromatogram in the parameter field for creating the calibration curve. .

  In order to create a calibration curve by size exclusion chromatography, it is necessary that the peak is detected for the chromatogram and the retention time (retention capacity) of the peak is calculated. Therefore, a chromatogram for which peak detection has been completed is set as an analysis target and drawn in the chromatogram display region R2.

  When setting parameters for creating a calibration curve, the main task is to enter the molecular weight of each peak. After inputting the molecular weight, when the control unit 13 detects that the [Test] button region R3 is clicked, the calibration curve is based on the retention time (retention capacity) and the molecular weight list set in the parameter input region R13. Create Then, the control unit 13 displays the created calibration curve in the calibration curve display region R12.

  In the present embodiment, the created calibration curve, chromatogram, and parameter can be compared at the same time, and the user can easily estimate whether the parameter is appropriate, and can also reset the parameter and perform calibration based on the parameter reset. Since the re-creation of the curve can be repeated while the dialog box is displayed, the operation is simplified. When the control unit 13 recognizes that the [Apply] button region R4 has been clicked, the control unit 13 stores the calibration curve created at that time in the external storage device 12 in association with the chromatogram.

  The calibration curve is often created from a plurality of standard samples having different molecular weights. Moreover, even if it is the same molecular weight, it may create using a some standard sample. Therefore, by changing the chromatogram to be analyzed to be displayed in the chromatogram display region R2 by the data selection region R6, information on retention time (retention capacity) can be written to each chromatogram.

  Specifically, when two chromatograms measured from two standard samples having different molecular weights are opened, first one chromatogram designated in the data selection area R6 is displayed in the chromatogram display area R2. In this state, by clicking the [automatic writing] button region R7, the control unit 13 writes the retention time (retention capacity) of the displayed chromatogram. Next, in the state where the other chromatogram designated in the data selection area R6 is displayed in the chromatogram display area R2, the [Automatic writing] button area R7 is clicked. Thereby, the retention time (retention capacity) for the other chromatogram is also written. With such a procedure, information of a plurality of different retention times (retention capacities) can be written from the two chromatograms.

  Also in the calibration curve creation, when peaks are detected in a plurality of data channels of the chromatogram by appropriately switching the data channels in the data channel setting region R5, calibration curves are created simultaneously for the plurality of data channels. be able to.

  FIG. 7 shows a dialog box for performing “average molecular weight calculation” as data analysis. It has received a method input / edit execution command for average molecular weight analysis by an instruction from the input device 15 (command input, click of a predetermined icon button on a menu screen prepared on the display screen, etc.) The recognized control unit 13 draws on the display screen of the display device 16.

  This dialog box includes, as a user interface, a parameter input area R14 for inputting and editing parameters, and a chromatogram display area R2 for displaying a chromatogram to be analyzed and an analysis result (test). . Further, the user interface includes a data channel setting area R5, a data selection area R6, a [baseline range setting] button area R15, and a [calculation range setting] button area R16.

  In order to calculate the average molecular weight by size exclusion chromatography, it is necessary to designate a baseline range and a calculation range for calculating the average molecular weight for the chromatogram to be analyzed. Therefore, the parameter input area R14 includes “baseline start position” (BL START), “calculation range start position” (CALC START), “baseline end position” (BL END), and “calculation range”. End position "(CALC END).

  When recognizing that the [baseline range setting] button region R15 is clicked, the control unit 13 draws a user interface such as the vertical cursor C1 on the chromatogram displayed in the chromatogram display region R2. The vertical cursor C1 can be moved left and right independently by operating a pointing device or the like. Thus, the start position (left vertical cursor position) and end position (right vertical cursor position) of the baseline range can be set. The control unit 13 recognizes the start position and end position of the baseline and writes them in the corresponding fields of the parameter input area R14. This writing is performed in real time. That is, when the vertical cursor C1 is moved left and right, the corresponding numerical value in the parameter input area R14 is also increased or decreased accordingly.

  Similarly, when the control unit 13 recognizes that the [Calculation range setting] button region R16 has been clicked, the control unit 13 draws a user interface such as the vertical cursor C2 on the chromatogram displayed in the chromatogram display region R2. . Then, similarly to the baseline range setting, the start position and the end position of the calculation range are set by moving the two vertical cursors C2 to the left and right independently. That is, the control unit 13 writes the start position and end position of this calculation range in the corresponding fields of the parameter input area R14. This writing is performed in real time. That is, when the vertical cursor C2 is moved left and right, the corresponding numerical value in the parameter input area R14 is increased or decreased accordingly.

  Even in this embodiment, parameters and chromatograms can be analyzed with one dialog box open, and parameters and chromatographies can be viewed at the same time. The parameters to be corrected can be easily reset.

  If a calibration curve is created in advance, the exclusion limit molecular weight and the total penetration position may be read from the calibration curve to limit the range of movement of the user interface such as the vertical cursor.

  FIG. 8 shows a dialog box for performing “manual peak processing” as data analysis. It is confirmed that a method input / edit execution command for manual peak processing has been received by an instruction from the input device 15 (command input, click of a predetermined icon button on the menu screen prepared on the display screen, etc.) The recognized control unit 13 draws on the display screen of the display device 16.

  This dialog box includes, as a user interface, a parameter recording area R18 for recording a log of executed manual peak processing, and a chromatogram display area R2 for displaying a chromatogram to be processed and a processing result. Yes. The parameter recording area R18 has an information (Action) column for specifying the content of the executed manual peak processing, and its details (Details) column. Further, as the user interface, an [Apply] button area R4, a data channel setting area R5, a data selection area R6, a [Undo] button area R19 for canceling the executed processing, and “add peak” and “delete peak”. ”,“ Peak edge movement ”,“ baseline edge movement ”,“ baseline shape change ”, etc., and one or a plurality of processing button areas R20 for designating general manual peak processing.

  Therefore, the control unit 13 reads out the chromatogram to be processed and displays it in the chromatogram display area R2. Next, when recognizing that one of the processing button areas R20 has been clicked, the control unit 13 draws a user interface such as a cursor C3 on the displayed chromatogram. The cursor C3 is operated to specify the peak processing range, target peak, etc., and execute the manual peak processing.

  When one manual peak process is performed, the control unit 13 displays the content of the performed manual peak process as a log in the log recording column for the manual peak process in the parameter recording area R18. Manual peak processing can be performed multiple times for one chromatogram. Each time manual peak processing is performed, the contents of the manual peak processing performed are added to the log record field.

  Further, when the [Undo] button area R19 is clicked, the control unit 13 cancels the manual peak processing performed immediately before. At the same time, the display of the canceled manual peak processing is deleted from the log recording column in the parameter recording area R18. This [Restore] button area R18 can be repeatedly clicked (activated) many times. When clicked repeatedly, the control unit 13 cancels the manual peak processing performed so far by going back in time order. At the same time, the display of the canceled manual peak processing is deleted from the log recording column in the parameter recording area R18.

  The manual peak processing performed on the dialog box is saved in the target chromatogram when activated by clicking the [Apply] button area R4 at the top of the dialog box. Unlike other data analyses, manual peak processing performs unique processing for each chromatogram. Therefore, the peak processing history displayed in the log record column on the dialog box or the like is unique to the chromatogram displayed on the dialog box or the like at that time. When the data channel of the chromatogram displayed on the dialog box etc. is changed or changed to a different chromatogram, the peak processing history displayed in the log record column is the contents of the changed chromatogram. Switch to The manual peak processing performed by clicking the [Apply] button region R4 was performed without changing the chromatogram data channel or changing to a different chromatogram without saving the chromatogram. The result of manual peak processing is discarded.

  FIG. 9 shows a specific example taking the peak identification shown in FIG. 4 as an example. Here, files A, B, and C are opened as measured chromatograms. These three chromatograms are obtained by measuring standard samples of the same species having different concentrations. Each chromatogram has data channels “1” and “2”. The component X can be detected with appropriate sensitivity in the data channel 1 and the component Y can be detected with appropriate sensitivity. Here, it is assumed that a method for peak detection is appropriately set and applied in advance, and the target peak is appropriately detected in the data channels of all chromatograms.

  The control unit 13 opens a method dialog box for peak identification (see FIG. 9A) on the display screen of the display device. FIG. 9A shows the result of appropriately executing the following processes, and is not in the initial state.

  In the chromatogram display area R2 on the upper side of the dialog box, the data selection area R6 and the data channel setting area R5 are operated to display the chromatogram specified in each area (for example, the data channel 1 of the chromatogram A).

  When the [Automatic Write] button region R7 in the dialog box is clicked, the control unit 13 determines that the retention time of the peak detected in the channel 1 of the chromatogram A displayed as the reference chromatogram is the parameter input region R8. Write in the “Peak Retention Time” (tR) column for channel 1 in In the peak name column in the parameter input area R8, “Unknown” or “Blank” is displayed in the initial state.

  When setting the peak name, the user changes the peak name to “X” in the parameter input area R8, and then clicks the [Test] button area R3. Therefore, when recognizing such a click, the control unit 13 changes the peak name of the peak detected in the reference chromatogram to “X”.

  When the value of the data channel setting area R5 of the dialog box is switched to “2”, the control unit 13 draws the data channel 2 of the chromatogram A. When the [Auto Write] button in the dialog box is clicked in this state, the control unit 13 sets the retention time of the peak detected in the channel 2 of the chromatogram A displayed as the reference chromatogram in the parameter input area. Write in the "Peak Hold Time" (tR) column for channel 2 in R8. Here, the peak name column for channel 2 in the parameter input area R8 displays “Unknown” or “blank” in the initial state.

  When setting the peak name for channel 2, the user changes the peak name to “Y” in the parameter input area R8 and then clicks the [Test] button area R3. When recognizing such a click, the control unit 13 changes the peak name of the peak detected in the reference chromatogram to “Y”.

  Similarly, as shown in FIG. 9, when the user sets “B” in the data selection area R6 of the dialog box and sets “1” in the data channel setting area R5, the control unit 13 that has recognized it sets the data. The data channel 1 of the chromatogram B is drawn in the chromatogram display area R2. Also for this chromatogram B, a peak name can be set for each of the two channels, and a peak retention time can be set through the same procedure as the above chromatogram A. The same applies to chromatogram C.

  Further, when the control unit recognizes the click of the [Apply] button region R4, the control unit stores the peak identification result for the data channel of the chromatogram displayed at that time. Therefore, click the [Apply] button area while switching the chromatograms to be displayed by operating the data channel setting area R5 and the data selection area R6 in the dialog box, and the peak identification results for each of the two data channels of the three chromatograms. Save.

  Furthermore, a [Save Method] button area R20 is prepared, and by clicking the [Save Method] button area R20, a method including information set in the parameter input area R8 and parameters for peak identification is saved. To do. Therefore, after confirming that the peak can be properly identified in all chromatograms and data channels, the user clicks the [Save Method] button area R20, and the information set in the parameter input area R8, Methods containing parameters for peak identification can be saved. The stored peak identification method can be used to identify a sample of unknown concentration. It can also be used for the next qualitative or quantitative analysis.

DESCRIPTION OF SYMBOLS 10 Chromatography data processing apparatus 11 A / D converter 12 Memory 13 Control part 14 External storage device 15 Input device 16 Display device 17 Printer

Claims (8)

A parameter setting window is displayed over the chromatogram display window for displaying the chromatogram to be analyzed, and the data set by using the parameter setting window is applied to the chromatogram to be analyzed for data analysis. A chromatographic data processing device comprising:
The parameter setting window has a parameter input area for inputting the parameters, a chromatogram display area for displaying a chromatogram of the analyzed, and a user interface for execution "test",
When the user interface for executing the “test” is activated, the parameter input in the parameter input area is applied to the chromatogram displayed in the chromatogram display area as a temporary process, and the obtained result is the chromatogram. Comprising a control means for executing processing for display in the display area;
When the user interface for executing “Apply” is activated, the parameters input to the parameter input area are applied as formal processing to the chromatogram to be analyzed displayed in the chromatogram display window, and the obtained result A chromatographic data processing apparatus comprising a function of executing a process of storing the data in association with the chromatogram to be analyzed. The parameter setting window further has a user interface for executing “apply”,
When the user interface for executing “Apply” is activated, the parameters input to the parameter input area are applied as formal processing to the chromatogram to be analyzed displayed in the chromatogram display window, and the obtained result The chromatography data processing apparatus according to claim 1, further comprising a function of executing a process of storing the data in association with the chromatogram to be analyzed. The parameter input area sets a plurality of parameters, records the plurality of parameters as a method when the user interface for executing the “apply” is activated, and stores the stored method as another method. 3. The chromatographic data processing apparatus according to claim 2, wherein the data analysis can be performed by applying to a chromatogram. Multiple chromatograms obtained from one sample are distinguished for each data channel,
The parameter setting window includes a user interface for switching the data channel of the chromatogram to be displayed on the chromatogram display area,
When the data channel is switched by the user interface, the parameter input to the parameter input area is not switched, and the parameter input to the parameter input area is applied to the switched data channel. The chromatographic data processing apparatus according to any one of claims 1 to 3, wherein analysis can be performed . Memorize multiple chromatograms,
The parameter setting window, e Bei the chromatogram displayed user interface to switch the display by selecting a chromatogram from a plurality of chromatograms the storage to be displayed in the area,
When switched by the user interface, the parameter input to the parameter input area is not switched, and the data input can be applied to the switched chromatogram by applying the parameter input to the parameter input area. chromatography data processing apparatus according to any one of claims 1 to 4, characterized in that the. The parameter input area includes an area for inputting a parameter for creating a calibration curve,
Includes a calibration curve creating function that creates a calibration curve based on the parameters to create the input calibration curve,
The chromatography data processing according to any one of claims 1 to 5, wherein the parameter setting window includes a calibration curve display area for displaying a calibration curve created by the calibration curve creation function. apparatus. The parameter input area includes an area for inputting parameters for creating a calibration curve,
Includes a calibration curve creating function that creates a calibration curve based on the parameters for creating the inputted calibration curve,
The chromatography data processing according to any one of claims 1 to 5, wherein the parameter setting window includes a calibration curve display area for displaying a calibration curve created by the calibration curve creation function. apparatus. On the computer,
The program for implement | achieving the means and function of the chromatography data processing apparatus in any one of Claims 1-7.

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