Mass spectrometer assimilation algorithm

Abstract

A mass spectrometer assimilation algorithm is characterized in that a certain bottle of standard gas is used as an assimilation gas, other standard gas and sample gas are used as assimilated gases, and the total intensity of the assimilated gases is the same as the total intensity of the assimilation gases. Fragments of the assimilated gas are uniformly amplified or shrunk according to the same proportion according to the change of the total intensity of the assimilated gas; the assimilation formula of the assimilation algorithm is as follows: the total intensity is equal to the sum of the intensities of all effective fragments in a graph (1), the assimilation intensity value is equal to the total intensity of a certain bottle of standard gas (2), and the assimilated fragment intensity is equal to the fragment intensity of the assimilated gas * the total intensity of the assimilated gas / the assimilation intensity value (3). According to the assimilation algorithm, the total intensity of a bottle of standard gas is taken as a reference, fragments of other standard gas and sample gas are amplified or reduced according to the reference total intensity and the same proportion, then quantitative calculation is carried out, and the assimilation algorithm can solve quantitative deviation caused by unstable scanning intensity of a mass spectrometer.

Description

Technical Field

[0001] The present invention relates to the field of quantitative calculation and analysis of mass spectrometers, and specifically relates to a mass spectrometer assimilation algorithm. Background Art

[0002] During the scanning process of a mass spectrometer, it is impossible to ensure the absolute stability of the sample injection volume, nor can it ensure the absolute stability of various components. The existence of these unstable factors causes the scanning intensity of the mass spectrometer to be unstable, and the instability of the intensity also leads to the instability of the quantitative results. It is very difficult to determine the cause of the change in intensity on the mass spectrum, so it is very difficult to solve the instability of the scanning intensity from the origin.

[0003] Generally, during the measurement process, the components of the sample gas and the calibration gas measured by the mass spectrometer are exactly the same, and the change between the measured concentration of the sample gas and the concentration of the calibration gas is not too large. Therefore, we need to assume that the total intensities of the sample gas and the calibration gas are basically the same. In measurement practice, the instability of the scanning intensity of the above-mentioned mass spectrometer will cause a large difference in the total intensity and a large deviation in the quantification. Summary of the Invention

[0004] The purpose of the present invention is to solve the above technical problems and provide a mass spectrometer assimilation algorithm. This assimilation algorithm uses the total intensity of a bottle of calibration gas as a benchmark, and the fragments of other calibration gases and sample gases need to be enlarged or reduced in the same proportion according to this benchmark total intensity, and then quantitative calculation is carried out. This assimilation algorithm can solve the quantitative deviation caused by the instability of the scanning intensity of the mass spectrometer.

[0005] In order to solve the above-mentioned prior art problems, the technical solution of the present invention is as follows:

[0006] A mass spectrometer assimilation algorithm of the present invention, wherein the assimilation algorithm uses a certain bottle of calibration gas as a benchmark as the assimilation gas, and other calibration gases and sample gases as the assimilated gases. The total intensity of the assimilated gases should be the same as the total intensity of the assimilation gas, and the fragment intensities of the assimilated gases should be enlarged or reduced in the same proportion according to the change of the total intensity of the assimilation gas;

[0007] The assimilation formula of the assimilation algorithm is as follows:

[0008] Total intensity = the sum of all valid fragment intensities in a graph (1)

[0009] Assimilation intensity value = the total intensity of a certain bottle of calibration gas (2)

[0010] Assimilated fragment intensity = fragment intensity of the assimilated gas * total intensity of the assimilated gas / assimilation intensity value (3);

[0011] Furthermore, the components of the calibration gas and the sample gas are the same, and the concentration ranges are close;

[0012] Further, the total intensity is the total intensity obtained by adding up the intensities of all fragments after scanning all fragments in the scanning component.

[0013] An assimilation algorithm for a mass spectrometer according to the present invention has the following beneficial effects:

[0014] 1. Before measuring the sample gas of the mass spectrometer, the assimilation algorithm uses the total intensity of one of the standard gases as a reference. The fragments of other standard gases and the sample gas need to be amplified or reduced according to the same ratio based on this reference total intensity, and then quantitative calculation is carried out. This assimilation algorithm can solve the quantitative deviation caused by the instability of the scanning intensity of the mass spectrometer and improve the accuracy.

[0015] 2. The assimilated intensity value can be the maximum value of the total intensity in the standard gas, or the minimum value of the total intensity in the standard gas, or the standard gas can be assimilated to be the same as the sample gas. BRIEF DESCRIPTION OF THE DRAWINGS

[0016] Figure 1 is a flowchart of an assimilation algorithm for a mass spectrometer according to the present invention;

[0017] Figure 2 is an interface diagram of calculating the sample gas concentration using the intensity data after assimilating the sample gas in Example 1;

[0018] Figure 3 is an interface diagram of calculating the sample gas concentration using the intensity data before assimilating the sample gas in Example 1. DETAILED DESCRIPTION OF THE INVENTION

[0019] The present invention will be further described below in conjunction with the embodiments:

[0020] Embodiment:

[0021] In this embodiment, a sample gas of 15 components of gas is measured, and standard gas A and standard gas B are used. The sample gas has a hydrogen fragment with a mass number of 2. The following table shows the fragment intensity, total intensity, and concentration data of the three bottles of gas:

[0022] Number Standard gas Fragment intensity of mass number 2 Total intensity Actual concentration 1 Standard gas A 3.4209543941802214E-06 5.7925404447287632E-06 15.04％ 2 Standard gas B 6.4310286682282984E-06 1.0643188781930704E-05 40％ 3 Sample gas 5.7794402715427857E-06 9.10336382563557E-06 31.02

[0023] As Figure 1 , in this embodiment, the assimilation algorithm is used, and standard gas B is used as the assimilated gas. Then the assimilated total intensity is 1.0643188781930704E-05. Standard gas A and the sample gas are the gases to be assimilated, and the fragment intensities of standard gas A and the sample gas with a mass number of 2 are amplified or reduced according to the change of the assimilated total intensity.

[0024] The assimilation formula of the assimilation algorithm is as follows:

[0025] Total intensity = the sum of all effective fragment intensities in a picture (1)

[0026] Assimilation intensity value = Total intensity of a certain bottled calibration gas (2)

[0027] Fragment intensity after assimilation = Fragment intensity of the assimilated gas * Total intensity of the assimilated gas / Assimilation intensity value (3);

[0028] According to the above formula, total intensity = 1.0643188781930704E - 05, assimilation intensity value = 1.0643188781930704E - 05,

[0029] According to the formula: Fragment intensity after assimilation = Fragment intensity of the assimilated gas * Total intensity of the assimilated gas / Assimilation intensity value (3),

[0030] Calibration gas A: Fragment intensity after assimilation = 3.4209543941802214E - 06 * 5.7925404447287632E - 06 / 1.0643188781930704E - 05,

[0031] Calibration gas A: Fragment intensity after assimilation = 1.8618495916847617E - 06;

[0032] Sample gas: Fragment intensity after assimilation = 5.7794402715427857E - 06 * 9.10336382563557E - 06 / 1.0643188781930704E - 05,

[0033] Sample gas: Fragment intensity after assimilation = 4.9432880106106685E - 06. The following table shows the total intensity, concentration, and fragment intensity data before and after assimilation of three bottles of gas:

[0034] Number Standard gas Fragment intensity of mass number 2 before assimilation Fragment intensity of mass number 2 after assimilation Total intensity Actual concentration 1 Standard gas A 3.4209543941802214E-06 1.8618495916847617E-06 5.7925404447287632E-06 15.04％ 2 Standard gas B 6.4310286682282984E-06 6.4310286682282984E-06 1.0643188781930704E-05 40％ 3 Sample gas 5.7794402715427857E-06 4.9432880106106685E-06 9.10336382563557E-06 31.02

[0035] Next, the concentration of the fragment with mass number 2 is calculated respectively through the intensity data before and after assimilation, and then compared with the actual concentration to verify the effect of the assimilation algorithm.

[0036] The linear formula for calculating concentration based on intensity is as follows:

[0037] Intensity coefficient = (High intensity of calibration gas - Low intensity of calibration gas) / (High concentration of calibration gas - Low concentration of calibration gas)

[0038] Sample gas concentration = (Sample gas intensity - Low intensity of calibration gas) / Intensity coefficient + Low concentration of calibration gas;

[0039] Measure the sample gas after assimilation:

[0040] Strength coefficient = (6.4310286682282984E-06 - 1.8618495916847617E-06) / (40 - 15.04),

[0041] Strength coefficient = 1.8306005915639169E-07,

[0042] Sample gas concentration = (4.9432880106106685E-06 - 1.8618495916847617E-06) / 1.8306005915639169E-05 + 15.04,

[0043] Sample gas concentration = 31.8729368685136;

[0044] The sample gas concentration calculated based on the assimilated intensity data above = 31.8729368685136, which is close to the actual concentration of the sample gas 31.02, verifying that the assimilation algorithm has high accuracy. For example, Figure 2 , which is the interface diagram of the sample gas concentration calculated from the assimilated intensity data of the 15 components of the gas sample by the mass spectrometer. The result of calculating hydrogen from the fragment with a mass number of 2 is 31.8729%.

[0045] The linear formula for calculating concentration based on intensity is as follows:

[0046] Strength coefficient = (High standard gas intensity - Low standard gas intensity) / (High standard gas concentration - Low standard gas concentration)

[0047] Sample gas concentration = (Sample gas intensity - Low standard gas intensity) / Strength coefficient + Low standard gas concentration,

[0048] Measure the sample gas before assimilation

[0049] Strength coefficient = (6.4310286682282984E-06 - 3.4209543941802214E-06) / (40 - 15.04)

[0050] Strength coefficient = 1.2059592444102871E-07

[0051] Sample gas concentration = (5.7794402715427857E-06 - 3.4209543941802214E-06) / 1.2059592444102871E-05 + 15.04

[0052] Sample gas concentration = 34.596928547082541

[0053] The concentration of the sample gas calculated using unassimilated intensity data = 34.596928547082541, which has a large deviation from the actual concentration of the sample gas, 31.02, as shown in Figure 3 , is an interface diagram of the concentration of the sample gas calculated by the mass spectrometer using unassimilated intensity data for the 15 components of the gas sample. The result of calculating hydrogen from the fragment with a mass number of 2 is 34.5969%.

[0054] Furthermore, the components of the calibration gas and the sample gas are the same, and their concentration ranges are close;

[0055] Furthermore, the total intensity is the total intensity obtained by adding up the intensities of all fragments after scanning all the components in the scan;

[0056] Furthermore, the assimilated intensity value is the maximum value of the total intensity in the calibration gas, or the minimum value of the total intensity in the calibration gas;

[0057] Furthermore, the assimilated intensity value is the total intensity of the sample gas;

[0058] Furthermore, the assimilation algorithm is an intermediate step in the mass spectrometry quantification process, and the mass spectrometry quantification process also includes pre-processing and post-processing.

[0059] The present invention has been described in detail above. The above description is only a preferred embodiment of the present invention, and it cannot limit the scope of implementation of the present invention. That is, all equivalent changes and modifications made according to the scope of this application should still fall within the scope covered by the present invention.

Claims

1. A mass spectrometer assimilation algorithm, characterized in that: The assimilation algorithm is based on a bottle of standard gas as the assimilating gas, and other standard gases and sample gases as the assimilated gases. The total intensity of the assimilated gases must be the same as the total intensity of the assimilated gases, and the fragment intensity of the assimilated gases must be uniformly enlarged or reduced in the same proportion according to the change of the total intensity of the assimilated gases. The assimilation formula of the assimilation algorithm is as follows: Total intensity = the sum of all valid fragment intensities in an image (1) Assimilation intensity value = total intensity of a bottle of standard gas (2) Fragmentation intensity after assimilation = fragmentation intensity of assimilated gas * total intensity of assimilated gas / assimilation intensity value (3).

2. A mass spectrometer assimilation algorithm according to claim 1, characterized in that: The standard gas and the sample gas have the same components and similar concentration ranges.

3. A mass spectrometer assimilation algorithm according to claim 1, characterized in that: The total intensity is the total intensity obtained by adding the intensities of all fragments after scanning all fragments in the component.

4. A mass spectrometer assimilation algorithm according to claim 1, characterized in that: The assimilated intensity value is the maximum value of the total intensity in the standard gas, or the minimum value of the total intensity in the standard gas.

5. A mass spectrometer assimilation algorithm according to claim 1, characterized in that: The assimilation intensity value is the total intensity of the sample gas.

6. A mass spectrometer assimilation algorithm according to claim 1, characterized in that: The assimilation algorithm is an intermediate step in the mass spectrometry quantification process, which also includes pre-processing and post-processing.

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