JPH05322869A - Data processor for gas-chromatography - Google Patents

Abstract

PURPOSE:To enable the processor to automatically discriminate the simplicity and complexity of each peak displayed on a chromatograph by lightening the discriminating burden and reducing restrictions on conditions. CONSTITUTION:The title data processor not only prepares a chromatogram 20, but also calculates ratios a/b and c/d between first-half peak widths and second-half peak widths of peak widths at arbitrary points on each peak. After calculating the ratios, the processor discriminates the simplicity (peak of one component) and complexity (overlapped peaks of a plurality of components) of each peak from the symmetry (asymmetry) of each peak by comparing the calculated ratios with a prescribed discriminating reference and displays the discriminated results.

Description

Detailed Description of the Invention

[0001]

BACKGROUND OF THE INVENTION 1. Field of the Invention The present invention relates to a chromatograph data processing device.

[0002]

2. Description of the Related Art In a chromatograph, when one sample is analyzed, it is general that it is separated as peaks by the number of components contained therein. However, although a chromatograph is an excellent analyzer, not all components can be completely separated. Also, when measuring a new sample, it may not be known how many components it will consist of.

Therefore, it may be dangerous to believe the measured chromatograph as it is.

Therefore, conventionally, an analyst generally visually observes the peak shape from the obtained chromatogram and confirms the peak singleness (peak consisting of one component) or complexity (peak consisting of plural components). I confirmed that they were overlapping. However, if the level of the chromatogram displayed as a monitor is too low, the shape of the peak could not be clearly confirmed, and there was a case of misidentification. To improve this, it is conceivable to raise the apparent display level (also referred to as sensitivity) and increase the peak shape to perform reprocessing, but this takes a lot of time for reprocessing and It took a lot of experience to make decisions.

In consideration of the above, for example, JP-A-56-90
In the chromatographic data processing method disclosed in Japanese Patent No. 259, the area of the same peak at the same retention time is almost proportional to the peak height, and the peak area and peak height of the known analysis target component are noted. The ratio of the height is stored in advance, and the stored value and the ratio of the peak area and height of the component of the detected unknown sample are calculated and compared,
A technique has been proposed in which the compositeness of peaks is recognized when the value exceeds a certain range.

[0006]

The technique for determining the unity and complexness of peaks from the ratio of the peak area and the height of the known sample and the unknown sample as described above, even for those who are not familiar with them. You can make decisions automatically.

The present invention is intended to further simplify the data processing in the case of automatically determining the unity and compositeness of such peaks. It is not necessary to perform the previously performed process, that is, the process of measuring the ratio of the peak area and peak height of the analyte component of a known sample in advance and storing it. The object is to provide a chromatographic data processing device capable of making a determination.

[0008]

In order to achieve the above object, the present invention basically proposes the following means for solving problems.

That is, in the apparatus for processing the analytical data of the sample obtained by the chromatograph, the symmetry of the peak waveform is numerically calculated for each peak of the chromatogram, and the numerical value relating to this symmetry is set in advance. It was equipped with an arithmetic function to judge whether or not the condition of the judgment standard (this judgment standard is a standard for judging the unity and compositeness of peaks) is satisfied.

[0010]

The data processing device of the chromatograph, as its original function, is to perform peak identification, quantitative calculation, etc. from the data (chromatogram) from the chromatograph. The symmetry is calculated numerically (for example, the peak asymmetry ratio is calculated by obtaining the ratio of the width of the first half and the width of the latter half of the width at one or more height positions of the peak waveform. Numerical value indicating peak symmetry). The more symmetrical the peak waveform, the higher the probability of unity. In the case of asymmetry, there is a suspicion of so-called compositeness in which peaks of two or more components overlap.

When the numerical value of the symmetry of this peak is calculated, it is judged whether or not this satisfies the condition of the preset judgment standard.
Complexity is determined.

According to this method, the peak area / height ratio must be confirmed in advance for all the sample components of a known sample as in the conventional automatic determination method (Japanese Patent Laid-Open No. 56-90259). Is unnecessary.

[0013]

Embodiments of the present invention will be described with reference to the drawings.

FIG. 1 is a block diagram of a data processing device for a chromatograph according to an embodiment of the present invention, FIG. 2 is an explanatory diagram showing an example of the data processing, and FIG. 3 is an explanatory diagram showing a progress state of a chromatogram. FIG. 4 is an explanatory diagram showing the chromatogram and the report.

In FIG. 1, a chromatograph data processing apparatus 1 is composed of a computer, with a central processing unit (CPU) 2 as a center, and an A / D converter 3 and a keyboard 4 as an input device around the central processing unit. Information input from an output device 5 (for example, a display, a printer, etc.), a control command storage device 6 that stores a control program necessary for data processing, a data storage device 7 that stores analysis data from a chromatograph, and an input device 4. Is provided, and these peripheral devices 3 to 8 and the central processing unit 2 are connected via an interface 9.

As a data processing system, the central processing unit 2 numerically calculates the symmetry of the peak waveform for each peak of the chromatogram, in addition to creating the chromatogram.
It has an arithmetic function for judging whether or not the numerical value regarding the symmetry satisfies a condition of a preset judgment criterion (this judgment criterion is a criterion for judging the unity and complexness of peaks). The criterion is set by the criterion setting device 4a provided in the input device 4 and stored in the parameter storage device 8. The specific contents of these functions will be described later.

An analog signal (measurement data) from the chromatograph is converted into a digital signal by the A / D converter 3 and enters the central processing unit 2 via the interface 9. The central processing unit 2 converts the signal input from the A / D converter 3 into data of a predetermined format according to the program of the control command storage unit 6 and stores it in the data storage unit 7. This data signal is printed by the output device 5 when the data signal exceeds a certain value. These operations are repeated until the analysis is completed.
A chromatogram as shown in can be obtained. Figure 3
The horizontal axis t is the holding time, and the vertical axis V is the peak output voltage.

Upon completion of the analysis, the central processing unit 2 carries out peak waveform processing, and the height and area of each peak in the chromatogram are obtained to identify the sample component and perform quantitative calculation.

Further, in the present embodiment, the central processing unit 2 causes the width of the first half and the width of the second half of the waveform width at one or more preset height positions of the peak waveform during the peak waveform processing of the measurement data. And the peak asymmetry rate is calculated.

Here, as shown in FIG. 2, the ratio (a of the width a of the first half and the width b of the second half of the half width (the peak width at the height position of 1/2 of the peak height)). / B), and the ratio of the width c of the first half of the peak width to the width d of the latter half of the peak width at a height position of 10% from the baseline of the peak (c /
d) and, respectively.

In FIG. 2, 20 is the chromatogram, H is the peak height, h is half the peak height (h = H / 2), and ht is from the peak height H baseline. The height is 10% (ht = H / 10), 21 is the baseline, 22 is the traveling direction of the chromatogram, and 23 is the perpendicular line from the peak apex to the baseline.

When the peak waveform processing is performed, the values of the respective parts are calculated for each peak and listed in a table. For example,

[0023]

[Table 1]

From these data, the unity of each peak,
In order to determine the compositeness, in other words the peak overlap,
Calculate the following factors:

(1) Peak asymmetry ratio 1 wr1 = a /
b (2) Peak asymmetry rate 2 wr2 = c / d (3) Peak asymmetry rate wr = wr1 / wr2 Furthermore, the criteria for peak overlap used in this example are as follows. This makes it possible to determine whether each peak in the chromatogram is a single component or a composite component.

(Rule) A single component satisfies the following conditions, and other components are suspected to be complex components.

(1) -1 wr1 <1, wr2
<1 (2) -2 wr1 <wr2 (3) -3 wr> 1 The above determination results are stored in the peak waveform code storage 8a for each peak. Output device 5 after judgment of all peaks
In addition to the chromatogram, peak identification, and quantitative calculation results, the judgment results regarding the unity and complexity of the peaks are displayed in a report for each peak.

FIG. 4 shows an example of data analysis, which is displayed as a peak code indicating "peak overlap state", S is single and indicates a single component, and C is "peak with a possibility of overlap (composite)". ..

Based on the above report results, the analyst may newly re-analyze the display portion indicating the possibility of compounding by changing the analysis conditions or use another identification device (for example, a mass spectrometer or a liquid chromatograph). The analysis may be performed by confirming the purity with a three-dimensional chromatograph. The criterion for determining the symmetry of the peak waveform is not limited to that in the above embodiment, but may be set arbitrarily.

[0030]

EFFECTS OF THE INVENTION According to the present invention, it is possible to automatically judge the unity and compositeness of each peak, and recognize it.
In addition to increasing the reliability of the identification of analytical components,
Since the determination of the compositeness can be performed more easily than the conventional automatic determination method, the analysis work efficiency can be improved.

[Brief description of drawings]

FIG. 1 is a block configuration diagram of a chromatograph data processing device according to an embodiment of the present invention.

FIG. 2 is an explanatory diagram showing an example of data processing of the above embodiment.

FIG. 3 is an explanatory diagram showing a progress state of a chromatogram created in the above embodiment.

FIG. 4 is an explanatory diagram showing a chromatogram and a report created in the above example.

[Explanation of symbols]

1 ... Data processing device, 2 ... Central processing unit, 3 ... A / D
Converter, 4 ... Input device, 4a ... Judgment standard setting device, 5 ... Output device, 6 ... Control command storage device, 7 ... Data storage device, 8 ...
Parameter storage, 8a ... Peak waveform code storage,
a, b ... Waveform width of the first half, c, d ... Waveform width of the second half.

Claims (3)

[Claims] 1. A device for processing analytical data of a sample obtained by a chromatograph, numerically calculating the symmetry of the peak waveform of each peak of a chromatogram and presetting the numerical value relating to this symmetry. A data processing device for a chromatograph characterized by having a calculation function for judging whether or not a condition of a judgment criterion (this judgment criterion is a criterion for judging the unity and compositeness of peaks) is satisfied. .. 2. The calculation function according to claim 1, wherein, for each input peak, the ratio between the width of the first half and the width of the second half of the waveform width at one or more height positions of the peak waveform is calculated. A data processing device for a chromatograph, wherein the peak asymmetry ratio is calculated and the asymmetry ratio is used as a numerical value indicating peak symmetry. 3. The method according to claim 1 or 2, wherein the determination result of the unity and compositeness of the peaks is displayed by a display unit such as a printer or a display as a result of original data analysis such as peak identification and quantitative calculation. A data processing device for a chromatograph characterized by being set so as to report together.