JP5088243B2 - Data processing apparatus for instrument analysis and data processing program - Google Patents

Description

The present invention relates to a liquid chromatograph, gas chromatograph, etc. chromatographic mass spectrometer, instrumental analysis data processing apparatus having a function to render create a chromatogram by processing the data collected by various analytical instruments And a data processing program for realizing such a function on a computer.

  In recent years, in various analytical instruments such as liquid chromatographs, personal computers (hereinafter abbreviated as PCs) are generally used to process data collected by analysis and manage data. . A data processing apparatus embodied by a PC has a function for creating a chromatogram or the like in near real time based on analysis data sequentially collected as the analysis is performed, and drawing the chromatogram on a monitor screen. doing. The person in charge of analysis can check the progress of the analysis while checking this screen, and can check whether the analysis is performed as intended. Hereinafter, a liquid chromatograph apparatus (LC) will be described as an example of an analytical instrument. However, it is apparent from the following description that the target analytical instrument is not limited to this.

  In general, knowing in advance what intensity peak will appear in the chromatogram at what time when performing an LC analysis of an unknown sample, unless the contained sample components are known Can not. Therefore, in many cases, the scale of the vertical axis, that is, the intensity axis when displaying a chromatogram on the monitor screen is set so that the peak with the highest peak intensity in the chromatogram does not scale out. It is set automatically (this display mode is referred to as “all chromatogram display”). Thereby, the entire chromatogram is displayed without omission.

  However, the peak having the maximum intensity is not necessarily the peak that the analyst pays attention to. When it is desired to observe a peak whose intensity is much smaller than that of the peak with the maximum intensity, it is difficult to confirm the waveform shape of the peak to be observed in the above-mentioned chromatogram display. Therefore, the conventional data processing apparatus has a function of appropriately expanding or reducing the scale of the intensity axis in the process of drawing a chromatogram at the time of analysis. Thus, the scale can be adjusted so that the peak which the person in charge of analysis pays attention or is important in the analysis becomes almost full scale on the intensity axis. As a result, it is possible to display an easy-to-see and useful chromatogram that makes it easy to grasp the shape of the peak to be observed and the state near the retention time of the peak.

  In recent years, some of these data processing apparatuses have a report creation function for collecting analysis data obtained by analysis as described above and analysis results based on the analysis data (quantitative results, qualitative results, etc.) into a report format ( (See Patent Document 1, Non-Patent Document 1, etc.). In the LC analysis, since the chromatogram is one important analysis result, the chromatogram is generally arranged on the report. In order to place a chromatogram on a report, it is necessary to recreate a chromatogram by reading out analysis data stored at the time of analysis. In a conventional data processing apparatus, when a chromatogram is re-created for the purpose of creating a report or the like, the intensity axis scale adjusted at the time of analysis is not reproduced, and the entire chromatogram is typically displayed. Therefore, in order to place a chromatogram with the intensity axis scale adjusted moderately in the report as in the final state at the time of analysis, the analyst must reset the intensity axis scale of the chromatogram by entering numerical values. There is. Such work is troublesome and has a problem of poor work efficiency.

JP 2003-173340 A "LabSolutions Series Workstation LCsolution", [online], Shimadzu Corporation, [Search June 3, 2008], Internet <URL: http://www.an.shimadzu.co.jp/products/data- net / lcso2.htm>

  The present invention has been made to solve the above-mentioned problems, and the object of the present invention is to report a chromatogram or spectrum created based on analysis data collected by various instrumental analysis such as LC analysis. An object of the present invention is to provide a device analysis data processing apparatus and a data processing program capable of simplifying the work for printing and reanalysis.

First aspect of the present invention made to solve the above problems, based on the analysis data collected by chromatographic analysis, at least one axis instrumental analysis data processing to render create a chromatogram is the intensity axis A device,
a) a graph creation means for creating and rendering a chromatogram in which the scale of the intensity axis is changed according to a user operation;
b) When the analysis data used for the chromatogram creation by the graph creation means is saved, information indicating the intensity axis scale of the chromatogram finally drawn together with or in association with the analysis data is saved. Data storage means for
c) When reading the analysis data stored in the data storage means according to a user operation, information indicating the intensity axis scale is also read, and a chromatogram in which the intensity axis is set to the scale determined by the information is reproduced. Output graph reproduction means to output,
The output graph reproducing means includes option presenting means for presenting the user with a plurality of options for the intensity axis scale of the chromatogram to be reproduced, and the options are the final state of the chromatogram when the analysis data is stored. This includes an option for reproducing the intensity axis scale, and an option for displaying the peak having the second highest intensity among all the peaks at full scale .

A second invention made to solve the above problems is a data processing program that runs on a computer for realizing the first invention,
a) a graph creation process for creating and rendering a chromatogram with the scale of the intensity axis changed according to the user's operation;
b) When storing the analysis data used for the chromatogram creation by the graph creation processing, information indicating the intensity axis scale of the chromatogram finally drawn together with or in association with the analysis data is stored. Data storage processing to be stored in the device;
c) Regarding the intensity axis scale of the chromatogram to be reproduced, there is an option to reproduce the intensity axis scale of the final state of the chromatogram when the analysis data is stored, and the peak with the second highest intensity among all peaks. When reading the analysis data stored in the storage device according to a user operation, having a function of executing an option presentation process that presents a user with a plurality of options including an option for performing display at a full scale In addition, information indicating the intensity axis scale is also read, and according to the user's selection for the option presentation process, an output graph reproduction process for reproducing and outputting a chromatogram in which the intensity axis is set to the scale determined by the information;
It is characterized by performing.

In the first and second aspects of the invention, the chromatogram whose at least one axis is the intensity axis is a chromatogram obtained from a liquid chromatograph or a gas chromatograph . Also, in addition to two-dimensional rather than chromatogram having only one axis, such as the time axis and the wavelength axis of the intensity axis, in addition to the time axis and the wavelength axis of the intensity axis, or a time axis and a m / z value axis A three-dimensional chromatogram having two axes may be used.

  In addition, the purpose of reproducing the graph by the output graph reproduction means is to create an analysis report, reanalyze the data collected by the analysis (for example, re-analyze quantitative analysis by changing the waveform processing conditions), etc. It is done.

  In the data processing apparatus for instrument analysis according to the first invention embodied by the data processing program according to the second invention, the user gives an instruction to save the analysis data after the analysis is completed and a graph such as a chromatogram is finalized. Then, the data storage means stores the analysis data constituting the graph in a single file, for example. At this time, information indicating the final intensity axis scale of the graph is also stored in the same file or in another file associated with the file. For example, when the creation of a report with a graph is instructed, the output graph reproduction means reads the analysis data and information indicating the intensity axis scale, and recreates the graph with the intensity axis scale set based on the information. And output to the display screen or to the printer. Thereby, even when the scale of the intensity axis is appropriately adjusted during analysis, a graph reflecting the adjustment is displayed or printed.

Also , according to the first and second inventions, the intensity axis scale is not automatically set to the final state when the analysis data is saved (that is, without any choice by the user), but only when necessary. By the user's selection, the intensity axis scale can be set to the final state when the analysis data is saved.

  According to the first and second inventions, when a graph such as a chromatogram is re-created when an analysis report is created or when analysis data is re-analyzed, adjustments such as enlargement or reduction are appropriately performed by the user during analysis execution. The graph reflecting the intensity axis scale made can be easily reproduced. Therefore, the work of the user (analyzer) can be reduced and the work efficiency related to the analysis can be improved.

  A liquid chromatograph (LC) will be described as an example of an analysis system to which the data processing apparatus according to the present invention is applied. FIG. 1 is a schematic diagram of the LC analysis system of the present embodiment, and FIG. 2 is a block configuration diagram of the main part of the LC analysis system of the present embodiment.

  This LC analysis system includes a control / processing PC 1 and an analyzer 2. The analyzer 2 selects a specified sample from among a plurality of liquid samples prepared in advance, a mobile phase container 20 in which the mobile phase is stored, a liquid feed pump 21 that feeds the mobile phase, and a feed. And an injector 22 for injecting the sample into the mobile phase, a column 23 for separating various components contained in the sample, and a detector 24 for detecting various components in the eluate from the column 23. The control / processing PC 1 includes a PC main body 10 including a CPU, RAM, ROM, HDD and the like, an operation unit 3 such as a keyboard and a mouse, which are standard equipment of the PC 1, a display unit 4 such as a liquid crystal monitor, and a printer. The printing unit 5 is provided. The PC main body 10 is mounted with an OS such as Windows XP (registered trademark of Microsoft Corporation), and dedicated control / processing software operates on the OS. The data processing program according to the present invention corresponds to a part of this control / processing software.

  Functions implemented by control / processing software using various hardware included in the PC main body 10 include a data processing unit 11, a data storage unit 16, an input / output interface 17 as shown in FIG. The data processing unit 11 further includes functional blocks such as a chromatogram creation unit 12, a data R / W control unit 13, a report format setting unit 14, and a report creation execution unit 15. The data storage unit 16 is used to store analysis data collected by analysis, and an HDD built in the PC main body 10 can be used. However, an external HDD or LAN other than the PC main body 10 can be used. A database constructed in a server connected to the PC main body 10 via a communication line such as may be used. That is, FIG. 1 shows a stand-alone LC analysis system, but a server / client system may be used.

Next, the operation at the time of analysis execution in the LC analysis system of the present embodiment will be described.
When the person in charge of analysis sets analysis conditions such as the mobile phase flow rate with the operation unit 3 and instructs the start of analysis, the liquid feed pump 21 sucks the mobile phase from the mobile phase container 20 and uses the set flow rate to inject the injector. 22 to the column 23. When the injector 22 injects the sample liquid into the mobile phase at a predetermined timing, the sample liquid rides on the mobile phase, is sent to the column 23, is separated when passing through the column 23, and is eluted from the column 23 with a time shift. To do. The eluate from the column 23 is introduced into the detector 24, and the detector 24 outputs a detection signal corresponding to the concentration of the sample component contained in the eluate. This detection signal is converted into a digital value by an A / D converter (not shown) and input to the data processing unit 11 of the PC main body 10.

  In the data processing unit 11, the chromatogram creation unit 12 creates a chromatogram based on detection data obtained with the passage of time starting from the sample injection time point. Each time new detection data is obtained during the analysis, the curve of the chromatogram is sequentially updated. For example, a chromatogram as shown in FIG. 3A is drawn on the screen of the display unit 4 via the input / output interface 17. When the sample component separated by the column 23 is contained in the eluate, a peak appears on the chromatogram. Since the peak increases as the component concentration increases, the chromatogram creation unit 12 normally creates and draws a chromatogram while automatically adjusting the scale of the intensity axis so that the entire peak with the maximum intensity is displayed.

  However, the component that maximizes the signal strength is not necessarily the component that the analyst pays attention to. For example, when the analyst pays attention to a component contained in a trace amount in a sample, the peak corresponding to the component of interest is small in the chromatogram displayed by the entire chromatogram display as shown in FIG. It is only displayed, and it is difficult for the person in charge of analysis to accurately grasp the waveform shape of the peak. Therefore, the person in charge of analysis performs, for example, an instruction to enlarge the scale of the intensity axis by numerical input, or selects and designates the magnification for enlargement / reduction by operating the mouse. In response to such an operation, the chromatogram creation unit 12 changes the scale of the intensity axis of the chromatogram to be displayed. For example, FIG. 3A shows an example in which the intensity axis scale is set so that all peaks are displayed, but FIG. 3B shows that the second largest peak P2 is almost full after the maximum intensity peak P1. FIG. 3C shows an example in which the intensity axis scale is adjusted so that a smaller peak P3 is displayed almost at full scale. In addition, such an operation for enlarging or reducing the scale is conventionally performed.

  Assuming that the analyst pays attention to the peak P3, as shown in FIG. 3C, if the intensity axis scale is adjusted so that the peak P3 is almost full scale, the waveform shape of the peak P3 is made finer. Can be observed. In this case, larger peaks P1, P2, etc. will be scaled out, but there is no problem if these are not important. Thus, the person in charge of analysis can freely adjust the intensity axis scale of the chromatogram. When the analysis is completed and data collection is completed, the chromatogram curve is not updated and the chromatogram is fixed. The analysis data collected during the analysis is temporarily stored, but when one analysis is completed, the data R / W control unit 13 stores the collected analysis data in the data storage unit 16 as one data file. . The file name of the data file at this time can be set in advance by the person in charge of analysis.

  When the data R / W control unit 13 creates and stores a data file, the data R / W control unit 13 stores the scale information of the intensity axis of the final chromatogram drawn at the time of analysis in the same data file. The scale information may be, for example, numerical information indicating the scale of the intensity axis directly such as a displayed intensity range, a magnification (enlargement ratio, reduction ratio), a pre-assigned identifier, or the like. In any case, it is only necessary that the same intensity axis scale can be reproduced based on the information.

  Next, an operation when the person in charge of analysis creates an analysis report using the analysis data stored in the data storage unit 16 as described above will be described. When the person in charge of analysis performs a predetermined operation on the operation unit 3, the report format setting unit 14 displays a screen for setting a report format on the display unit 4 through the input / output interface 17. On this report format setting screen, elements placed on the report, such as chromatograms, calibration curve graphs, quantitative analysis results, analysis condition lists, etc., can be freely arranged and set by, for example, dragging and dropping with a mouse. it can. When the person in charge of analysis sets so that the chromatogram is put on the report, it is possible to make detailed settings of the chromatogram display including the selection of the intensity axis scale as shown in FIG. In this detailed setting screen, there are three options for setting the intensity axis scale for chromatogram display: “Display all chromatograms”, “Display the second largest peak”, and “Display the final state during analysis”. One of the three can be selected by a check box.

  Here, as shown in FIG. 4, it is assumed that the person in charge of the analysis checks the “Display final state at the time of analysis” check box and instructs execution of report creation. Then, the data R / W control unit 13 reads analysis data from the data storage unit 16 according to an instruction from the report creation execution unit 15. At this time, the intensity axis scale information stored in the same file is also read. Since the intensity axis scale is determined by the intensity axis scale information, the report creation execution unit 15 reproduces a chromatogram as shown in FIG. 3C, for example, using the analysis data, and displays this on the report format setting screen. Draw in the chromatogram layout frame set in.

  If you want to display all peaks with the highest intensity, check the “Display all chromatograms” check box on the detailed chromatogram display setting screen and instruct the execution of the report. Thereby, regardless of the read intensity axis scale information, the chromatogram as shown in FIG. 3A is drawn in the chromatogram arrangement frame set on the report format setting screen. In addition, if you want to display the peak with the second highest intensity at almost full scale, check the “Display the second largest peak” checkbox to instruct the execution of the report. . Thereby, regardless of the intensity axis scale information, a chromatogram as shown in FIG. 3B is drawn in the chromatogram arrangement frame set on the report format setting screen.

  Preferably, when the chromatogram display setting screen is displayed, the default setting may be set so that a check mark is set in the “Display final state at the time of analysis” check box among the three options. .

  By outputting the report created as described above from the printing unit 5, a report on which a chromatogram having an intensity axis reflecting the scale appropriately adjusted by an analyst at the time of analysis is obtained as paper Can do.

  In the above example, when drawing a chromatogram to create an analysis report, the scale of the intensity axis can be made the same as the final state at the time of analysis, but in order to re-analyze the data collected in the analysis Similarly, when drawing the chromatogram, the scale of the intensity axis can be made the same as the final state at the time of analysis.

Further, the above embodiment is a data processing apparatus and a data processing program according to the present invention is to utilize the re-creation of the chromatograms, the intensity and time axes, two-dimensional graphs, such as the intensity axis and the wavelength axis In addition, the present invention can be applied to a three-dimensional graph having three axes of an intensity axis, a time axis, and a wavelength axis, or an intensity axis, a time axis, and an m / z value axis. .

  Further, in addition to the above-described embodiments and various modifications, it is obvious that any appropriate modification, correction, or addition within the scope of the present invention is included in the scope of the claims of the present application.

1 is a schematic diagram of an LC analysis system according to an embodiment of the present invention. The block block diagram of the principal part of LC analysis system of a present Example. The figure which shows the various aspects of the chromatogram which changed the scale of the intensity axis. The figure which shows an example of a chromatogram display detailed setting screen.

Explanation of symbols

1 ... PC for control and processing
DESCRIPTION OF SYMBOLS 10 ... PC main body 11 ... Data processing part 12 ... Chromatogram creation part 13 ... Data R / W control part 14 ... Report style setting part 15 ... Report creation execution part 16 ... Data storage part 17 ... Input / output interface 2 ... Analysis apparatus 20 ... Mobile phase container 21 ... Liquid feed pump 22 ... Injector 23 ... Column 24 ... Detector 3 ... Operation part 4 ... Display part 5 ... Printing part

Claims (2)

A device analysis data processing device for creating and rendering a chromatogram having at least one axis as an intensity axis based on analysis data collected by chromatographic analysis,
a) a graph creation means for creating and rendering a chromatogram in which the scale of the intensity axis is changed according to a user operation;
b) When the analysis data used for the chromatogram creation by the graph creation means is saved, information indicating the intensity axis scale of the chromatogram finally drawn together with or in association with the analysis data is saved. Data storage means for
c) When reading the analysis data stored in the data storage means according to a user operation, information indicating the intensity axis scale is also read, and a chromatogram in which the intensity axis is set to the scale determined by the information is reproduced. Output graph reproduction means to output,
The output graph reproducing means includes option presenting means for presenting the user with a plurality of options for the intensity axis scale of the chromatogram to be reproduced, and the options are the final state of the chromatogram when the analysis data is stored. A data processing apparatus for instrumental analysis , including an option for reproducing the intensity axis scale and an option for displaying the second highest intensity peak among all the peaks at full scale . A data processing program operating on a computer for creating and rendering a chromatogram in which at least one axis is an intensity axis based on analysis data collected by chromatographic analysis,
a) a graph creation process for creating and rendering a chromatogram with the scale of the intensity axis changed according to the user's operation;
b) When storing the analysis data used for the chromatogram creation by the graph creation processing, information indicating the intensity axis scale of the chromatogram finally drawn together with or in association with the analysis data is stored. Data storage processing to be stored in the device;
c) Regarding the intensity axis scale of the chromatogram to be reproduced, there is an option to reproduce the intensity axis scale of the final state of the chromatogram when the analysis data is stored, and the peak with the second highest intensity among all peaks. When reading the analysis data stored in the storage device according to the user's operation, having a function of executing an option presentation process for presenting a plurality of options including options for performing display at full scale to the user In addition, information indicating the intensity axis scale is also read, and according to the user's selection for the option presentation process, an output graph reproduction process for reproducing and outputting a chromatogram in which the intensity axis is set to the scale determined by the information;
A data processing program characterized by executing

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