JPH08203469A - Mass spectrometer data processing device - Google Patents

Abstract

PURPOSE: To provide a means for automatically correcting an error of a decimal point or less of mass caused by hydrogen effect in a mass spectrum, converting into integer mass, then outputting a bar graph. CONSTITUTION: A mass spectrum stored in an external memory device 2 is read out in a memory 3 with a CPU 1 according to assignment inputted from an inputting device 4. When automatic conversion into the integer mass is assigned from the inputting device 4, the mass spectrum is converted into the integer mass and intensity data with the CPU 1, and displayed in an outputting device 5 as a bar graph.

Description

Detailed Description of the Invention

[0001]

BACKGROUND OF THE INVENTION 1. Field of the Invention The present invention relates to a data processing device for processing and analyzing data obtained from a mass spectrometer, and more particularly to converting a horizontal axis of a mass spectrum into an integer mass and displaying it as a bar graph. Regarding the device.

[0002]

2. Description of the Related Art In the prior art, a mass is obtained as a horizontal axis value of a peak up to one digit after the decimal point during measurement, and is rounded off to be converted into an integer mass during processing, which is output as a bar graph. In this method, if the error below the decimal point due to the hydrogen effect exceeds 0.5, the correct integer mass cannot be obtained. Therefore, a bar graph was first output with an accuracy of one digit below the decimal point, the error below the decimal point was confirmed, the error was manually input and corrected, and then converted to an integer mass again. Or, without correcting the error, it was converted to an integer mass by making a specification such as rounding off below a certain mass, rounding off above that, and rounding off above that. With this method, when the error exceeds 1.0,
I can not cope.

In any of the methods, it is necessary to output the data once, check the error below the decimal point, and make the necessary setting again, which causes a problem that the operation becomes complicated.

[0004]

SUMMARY OF THE INVENTION It is an object of the present invention to provide means for automatically correcting a decimal point error of mass due to hydrogen effect in a mass spectrum, converting it into an integer mass and outputting a bar graph. is there.

[0005]

The structure of the present invention is shown in FIG. The mass spectrum stored in the external storage device 2 is stored in the CPU 1 according to the designation input from the input device 4.
Is read out to the memory 3. Similarly, when the automatic conversion from the input device 4 to the integer mass is designated, the CPU 1 converts the data into integer mass and intensity data, and outputs the data to the output device 5 as a bar graph.

FIG. 2 shows an explanatory diagram of automatic conversion. Generally, the mass error due to the hydrogen effect in an organic compound gradually increases from a lower mass to a larger mass with a certain inclination. Therefore, the peaks are searched for while predicting the error in order from the lowest mass.

Initially, a peak search point of 0.0 is started, and a peak is searched for within a search point of + 1.0 ± 0.5. If there is no peak in the range, 1.0 is added to the search points and peak search is performed one after another. When a peak is found within the range, the mass of the found peak is +1.0 ± 0.
Search for the next peak in the range of 5. The integral mass of the found peak is equal to the number of searches so far. In addition,
When there are multiple peaks in the range, only the peak with the highest intensity is left.

FIG. 3 shows a flowchart of data conversion.

[0009]

[Action]

(1) Since the error is predicted from the actually measured mass spectrum, the error can be automatically corrected without the operator's judgment.

(2) Not only the positive error due to the hydrogen effect,
It is also possible to automatically correct a negative inclination due to the fluorine effect or the like.

[0011]

EXAMPLE As an example of the present invention, an operation procedure for automatically correcting on a mass spectrometer data processing device and outputting a bar graph will be shown.

In this embodiment, a keyboard is used as an input device and a color display is used as an output device.

(1) The window for mass spectrum output is started.

(2) Start the data designation screen from the menu.

(3) As the data creation conditions, mass accuracy "1.0" and hydrogen effect automatic correction "Yes" are specified.

(4) Designate a data number and a scan number.

(5) The automatically corrected bar graph as shown in FIG. 4 (a) is output. FIG. 4B shows a bar graph when the hydrogen effect automatic correction “No” is designated.

[0018]

According to the present invention, a mass error due to the hydrogen effect is automatically corrected, and a bar graph converted into an integer mass can be easily obtained.

[Brief description of drawings]

FIG. 1 is a block diagram of a device of the present invention.

FIG. 2 is an explanatory diagram of automatic correction.

FIG. 3 is a flowchart of automatic correction.

FIG. 4 is an explanatory diagram of a bar graph output example.

[Explanation of symbols]

1 ... CPU, 2 ... External storage device, 3 ... Memory, 4 ... Input device, 5 ... Output device.

Claims (1)

[Claims] 1. A means for storing a mass spectrum obtained from a mass spectrometer, a means for reading the stored mass spectrum, and a mass error called hydrogen effect due to the influence of hydrogen contained in a large number of organic compounds automatically. A mass spectrometer data processing device comprising: means for converting into an integer mass while correcting; and means for displaying the converted data as a bar graph having an abscissa integer mass and an ordinate ionic strength.