CN115763217A - Mass axis correction method and device of quadrupole mass spectrometer - Google Patents
Mass axis correction method and device of quadrupole mass spectrometer Download PDFInfo
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Abstract
The invention provides a mass axis correction method and a mass axis correction device of a quadrupole mass spectrometer, wherein the mass axis correction method of the quadrupole mass spectrometer comprises the following steps: setting correction conditions, and respectively testing different preset standard samples according to each correction condition to obtain digital-to-analog conversion values corresponding to the standard samples; fitting a preset high-order curve function based on the standard sample of each correction condition and the digital-to-analog conversion value corresponding to the standard sample to obtain a high-order curve function coefficient of the high-order curve function; and constructing a mapping relation between the correction condition and the high-order curve function coefficient, and storing the mapping relation. The storage cost can be reduced, and the response speed of the query can be improved.
Description
Technical Field
The invention relates to the technical field of mass spectrometers, in particular to a mass axis correction method and device of a quadrupole mass spectrometer.
Background
The mass spectrometer is a widely applied instrument in scientific instruments for detecting elements, and the quadrupole mass spectrometer is a widely used mass spectrometer. The mass axis correction is a correction step before the quadrupole mass spectrometer is used, and is used for correcting the measurement value of the quadrupole mass spectrometer to the theoretical value of the standard sample. The existing calibration method is to perform fitting by using a high-order curve function according to actual Mass numbers of a plurality of spectrum peaks of a standard sample and Digital-to-Analog Converter (DAC) values of a corresponding quadrupole drive power supply to obtain a calibration correspondence table of Mass numbers (Mass) and DAC values, store the calibration correspondence table, and query the calibration correspondence table according to the detected DAC values in subsequent tests to obtain the Mass numbers. However, in the method, for each set of quadrupole mass analyzer, each mass resolution, each scanning speed, and positive and negative ions, a corresponding calibration mapping table needs to be set, and taking the example that there are two sets of quadrupole mass analyzers, three types of mass resolutions, i.e., high, medium, and low, and 5 types of scanning speeds, and the positive and negative ions include positive ions and negative ions, the quantity of the calibration mapping tables to be stored is as follows: 2x3x5x2=60, taking a calibration correspondence table with a mass resolution of 1 atomic mass unit (amu), a mass number range of 1300amu, and a DAC bit width of 3 bytes as an example, the data volume of the calibration correspondence table is 1300 × 1 × 3byte =3600byte, for a higher quadrupole mass spectrometer, if the minimum mass resolution is set to 0.001amu, the data volume of a stored calibration correspondence table is 3600000byte, which is about 27Mbit, and if 60 calibration correspondence tables are stored, the corresponding stored data volume is: 27mbit 2x3x5x 2=1620mbit, which will greatly increase the storage cost of quadrupole mass spectrometer; further, when the correction correspondence table that needs to be used is determined by the query, the response speed of the query is reduced because the amount of stored data is large.
Disclosure of Invention
In view of the above, the present invention provides a mass axis calibration method and apparatus for a quadrupole mass spectrometer, so as to reduce the storage cost and improve the response speed of the query.
In a first aspect, an embodiment of the present invention provides a mass axis correction method for a quadrupole mass spectrometer, including:
setting correction conditions, and respectively testing different preset standard samples according to each correction condition to obtain digital-to-analog conversion values corresponding to the standard samples;
fitting a preset high-order curve function based on the standard sample of each correction condition and the digital-to-analog conversion value corresponding to the standard sample to obtain a high-order curve function coefficient of the high-order curve function;
and constructing a mapping relation between the correction condition and the high-order curve function coefficient, and storing the mapping relation. With reference to the first aspect, an embodiment of the present invention provides a first possible implementation manner of the first aspect, where the fitting of a preset high-order curve function is performed on the basis of the standard sample of each correction condition and the dac value corresponding to the standard sample, so as to obtain a high-order curve function coefficient of the high-order curve function, where the fitting includes:
acquiring the mass number of each standard sample and a corresponding digital-to-analog conversion value under a first correction condition;
establishing an equation by taking a digital-to-analog conversion value corresponding to a standard sample as a dependent variable of the high-order curve function and taking a mass number corresponding to the standard sample as an independent variable of the high-order curve function;
constructing an equation set based on the corresponding equation of each standard sample, and fitting the equation set;
and obtaining the coefficient of the fitted equation set to obtain the high-order curve function coefficient of the high-order curve function under the first correction condition.
With reference to the first aspect, an embodiment of the present invention provides a second possible implementation manner of the first aspect, where the storing the mapping relationship includes:
and storing the mapping relation to a nonvolatile storage unit.
With reference to the first aspect, an embodiment of the present invention provides a third possible implementation manner of the first aspect, where the correction condition includes: quadrupole mass analyzer set number, mass resolution, scan speed, and ion polarity.
With reference to the first aspect and any one possible implementation manner of the first to third possible implementation manners of the first aspect, an embodiment of the present invention provides a fourth possible implementation manner of the first aspect, where the method further includes:
according to the test conditions set for the sample to be tested, the test conditions include: inquiring the stored mapping relation according to the mass resolution, the scanning speed and the ion polarity, and acquiring the mapping relation matched with the test condition;
extracting high-order curve function coefficients from the obtained mapping relation, and constructing a high-order test curve function according to the extracted high-order curve function coefficients;
and substituting the mass number of the sample to be tested into the constructed high-order test curve function to obtain the DAC value of the sample to be tested.
With reference to the first aspect and any one of the first to third possible implementation manners of the first aspect, an embodiment of the present invention provides a fifth possible implementation manner of the first aspect, where the method further includes:
obtaining a test DAC value under a test condition according to the test condition set for a sample to be tested, wherein the test condition comprises the following steps: mass resolution, scan speed, and ion polarity;
inquiring the stored mapping relation to obtain the mapping relation matched with the test condition;
extracting high-order curve function coefficients from the obtained mapping relation, and constructing a high-order test curve function according to the extracted high-order curve function coefficients;
and substituting the test DAC value into the constructed high-order test curve function to obtain the mass number of the sample to be tested.
With reference to the first aspect and any one of the first to third possible implementation manners of the first aspect, an embodiment of the present invention provides a sixth possible implementation manner of the first aspect, wherein the high-order curve function is a quartic curve function.
In a second aspect, an embodiment of the present invention further provides a mass axis calibration apparatus for a quadrupole mass spectrometer, including:
the digital-to-analog conversion value acquisition module is used for setting correction conditions, respectively testing different preset standard samples according to each correction condition and acquiring digital-to-analog conversion values corresponding to the standard samples;
the curve function fitting module is used for fitting a preset high-order curve function based on the standard sample of each correction condition and the digital-to-analog conversion value corresponding to the standard sample to obtain a high-order curve function coefficient of the high-order curve function;
and the function coefficient storage module is used for constructing a mapping relation between the correction condition and the high-order curve function coefficient and storing the mapping relation.
In a third aspect, an embodiment of the present application provides a computer device, which includes a memory, a processor, and a computer program stored on the memory and executable on the processor, and the processor implements the steps of the above method when executing the computer program.
In a fourth aspect, the present application provides a computer-readable storage medium, on which a computer program is stored, and the computer program, when executed by a processor, performs the steps of the method described above.
According to the mass axis correction method and device for the quadrupole mass spectrometer, provided by the embodiment of the invention, different preset standard samples are respectively tested according to each correction condition by setting the correction condition, and a digital-to-analog conversion value corresponding to the standard sample is obtained; fitting a preset high-order curve function based on the standard sample of each correction condition and the digital-to-analog conversion value corresponding to the standard sample to obtain a high-order curve function coefficient of the high-order curve function; and constructing a mapping relation between the correction condition and the high-order curve function coefficient, and storing the mapping relation. Therefore, by storing the high-order curve function coefficient of the high-order curve function, the corresponding relation between each quality number and the corresponding DAC value does not need to be stored, and the storage resources required by storage are effectively reduced.
In order to make the aforementioned and other objects, features and advantages of the present invention comprehensible, preferred embodiments accompanied with figures are described in detail below.
Drawings
In order to more clearly illustrate the technical solutions of the embodiments of the present invention, the drawings required in the embodiments will be briefly described below, it should be understood that the following drawings only illustrate some embodiments of the present invention and therefore should not be considered as limiting the scope, and those skilled in the art can also obtain other related drawings based on the drawings without inventive efforts.
Fig. 1 is a schematic flow chart of a mass axis correction method of a quadrupole mass spectrometer provided in an embodiment of the present invention;
fig. 2 is a schematic diagram illustrating a mass axis calibration apparatus of a quadrupole mass spectrometer according to an embodiment of the present invention;
fig. 3 is a schematic structural diagram of a computer device 300 according to an embodiment of the present application.
Detailed Description
In order to make the objects, technical solutions and advantages of the embodiments of the present invention clearer, the technical solutions in the embodiments of the present invention will be clearly and completely described below with reference to the drawings in the embodiments of the present invention, and it is obvious that the described embodiments are only a part of the embodiments of the present invention, and not all of the embodiments. The components of embodiments of the present invention generally described and illustrated in the figures herein may be arranged and designed in a wide variety of different configurations. Thus, the following detailed description of the embodiments of the present invention, presented in the figures, is not intended to limit the scope of the invention, as claimed, but is merely representative of selected embodiments of the invention. All other embodiments, which can be derived by a person skilled in the art from the embodiments of the present invention without making any creative effort, shall fall within the protection scope of the present invention.
Currently, when mass axis correction of a quadrupole mass spectrometer is performed, due to the characteristics of a power supply detection device in the quadrupole mass spectrometer, a higher-order curve function, for example, a quartic curve function or a higher-order curve function, needs to be adopted to fit the mass number and the DAC value. For a quadrupole mass analyzer, a mass resolution, a scanning speed, and a positive polarity ion, which are preset, the expression is given by taking a quartic curve function as an example:
y＝ax^4+bx^3+cx^2+dx+e，
in the formula, y is a DAC value, x is a mass number, and a, b, c, d and e are quartic curve function coefficients. After the fitted quartic curve function coefficient is calculated by a Personal Computer (PC), a calibration correspondence table of the quadrupole Mass analyzer, a Mass resolution, a scanning speed, a Mass number (Mass) under positive polarity ions and DAC values is obtained according to the Mass number range and the Mass number resolution, as shown in table 1.
TABLE 1
In the prior art, after a correction mapping table is obtained, the correction mapping table is sent to a control unit of the quadrupole mass spectrometer, and the correction mapping table is written into a flash memory (flash) or other storage media through the control unit of the quadrupole mass spectrometer.
In the embodiment of the invention, each stored correction correspondence table corresponds to a high-order curve function, the high-order curve function is fitted to obtain a high-order curve function coefficient, and the high-order curve function, the high-order curve function coefficient and the mass number are used for drawing to obtain the correction correspondence table. Therefore, considering that the high-order curve function coefficient of each calibration mapping table is stored, in the subsequent application, since the mass number is determined for each sample, the counting value of the sample represents the signal intensity of the sample with the corresponding mass number, the control unit sets the mass number of the molecule of the sample to be measured, so that the molecule with the mass number passes through the quadrupole rod in the quadrupole rod mass spectrometer and reaches the detector, but the molecules with other mass numbers cannot pass through the quadrupole rod mass spectrometer, and the set mass number is converted into the corresponding voltage according to the calibration mapping table and is applied to the quadrupole rod in the quadrupole rod mass spectrometer. In practical application, a plurality of mass numbers are sent to the quadrupole mass spectrometer in a correction mapping table mode, and the quadrupole mass spectrometer tests the intensity of corresponding ions one by one according to the mass numbers in the received correction mapping table, wherein each mass number corresponds to a specific scanning speed, ion polarity and resolution in the correction mapping table.
The embodiment of the invention provides a mass axis correction method and device of a quadrupole mass spectrometer, and the following description is provided by the embodiment.
Fig. 1 shows a schematic flow chart of a mass axis correction method for a quadrupole mass spectrometer provided in an embodiment of the present invention. As shown in fig. 1, the method includes:
in the embodiment of the invention, the basic principle of mass axis correction of the quadrupole mass spectrometer is as follows: the method comprises the steps of ionizing a standard sample to form an ion flow, enabling the ion flow to enter a vacuum system, intercepting neutral ions and photons in an ion focusing system, enabling positive ions or negative ions to pass through and be focused to enter a quadrupole mass analyzer, enabling the quadrupole mass analyzer to separate the ions according to the mass-to-charge ratio and then introduce the ions into a detector, enabling the detector to convert the ions into electronic pulses, conducting amplification processing, conducting collection and counting through a data collector, converting the counting into a DAC value, utilizing a preset high-order curve function to fit the mass number of the standard sample and the corresponding DAC value to obtain a high-order curve function coefficient, and utilizing the high-order curve function with the high-order curve function coefficient to construct a correction corresponding table of the DAC value corresponding to the mass number from small to large.
In subsequent application, under the same test condition as the standard sample, the count of the sample to be tested is obtained and converted into the DAC value, and the mass number corresponding to the sample to be tested can be obtained by inquiring and correcting the corresponding table, so that the elemental analysis of the sample to be tested is realized.
In the embodiment of the present invention, as an optional embodiment, the correction condition includes, but is not limited to: quadrupole mass analyzer set number, mass resolution, scan speed, and ion polarity. Taking the example that the number of sets of quadrupole mass analyzers is 2 (first quadrupole mass analyzer, second quadrupole mass analyzer), two mass resolutions (high mass resolution and low mass resolution), two scanning speeds (first scanning speed and second scanning speed), and the ion polarity is positive ions, there are 8 calibration conditions, and the set calibration conditions are specifically as follows:
correction condition 1: a first quadrupole mass analyzer, high mass resolution, first scanning speed, positive ions;
correction conditions 2: a first quadrupole mass analyzer, high mass resolution, a second scanning speed, positive ions;
correction condition 3: a first quadrupole mass analyzer, low mass resolution, first scanning speed, positive ions;
correction condition 4: a first quadrupole mass analyzer, low mass resolution, second scan speed, positive ions;
correction condition 5: a second quadrupole mass analyzer, high mass resolution, a first scanning speed, positive ions;
correction condition 6: a second quadrupole mass analyzer, high mass resolution, a second scan speed, positive ions;
correction condition 7: a second quadrupole mass analyzer, low mass resolution, first scanning speed, positive ions;
correction condition 8: second quadrupole mass analyzer, low mass resolution, second scan speed, positive ions.
In the embodiment of the present invention, as an optional embodiment, the number of the mass numbers (molecular weights) participating in the mass axis calibration in the standard sample is 5 to 7 for each calibration condition, that is, the standard sample can be applied to each calibration condition.
102, fitting a preset high-order curve function based on the standard sample of each correction condition and the digital-to-analog conversion value corresponding to the standard sample to obtain a high-order curve function coefficient of the high-order curve function;
in the embodiment of the present invention, the higher-order curve function is a quartic curve function or a higher-order curve function or other curve functions. As an alternative embodiment, the high-order curve function is a quartic curve function.
In the embodiment of the invention, for each of the eight correction conditions, quartic curve function fitting is performed based on the standard sample of the correction condition and the corresponding DAC value, so as to obtain eight sets of quartic curve function coefficients { an, bn, cn, dn, en }, wherein n belongs to {1,8}.
In this embodiment, as an optional embodiment, the fitting of the preset high-order curve function is performed based on the standard sample of each calibration condition and the digital-to-analog conversion value corresponding to the standard sample, so as to obtain the high-order curve function coefficient of the high-order curve function, where the fitting includes:
acquiring the mass number of each standard sample and a corresponding digital-to-analog conversion value under a first correction condition;
establishing an equation by taking a digital-to-analog conversion value corresponding to a standard sample as a dependent variable of the high-order curve function and taking a mass number corresponding to the standard sample as an independent variable of the high-order curve function;
constructing an equation set based on the corresponding equation of each standard sample, and fitting the equation set;
and obtaining the coefficient of the fitted equation set to obtain the high-order curve function coefficient of the high-order curve function under the first correction condition.
In the embodiment of the present invention, the high-order curve function coefficient of the high-order curve function under each correction condition can be obtained according to the same procedure as the first correction condition.
And 103, constructing a mapping relation between the correction condition and the high-order curve function coefficient, and storing the mapping relation.
In this embodiment of the present invention, as an optional embodiment, storing the mapping relationship includes:
and storing the mapping relation to a nonvolatile storage unit.
In the embodiment of the invention, the high-order curve function coefficient is fitted by using a PC, after the high-order curve function coefficient is obtained through calculation, the high-order curve function coefficient or the mapping relation is issued to the main control unit of the quadrupole mass spectrometer through the communication interface, and the main control unit writes the high-order curve function coefficient or the mapping relation into the nonvolatile storage unit for calling after the quadrupole mass spectrometer is electrified again. As an alternative embodiment, the stored mapping relationships are shown in table 2.
TABLE 2
In the embodiment of the present invention, as an optional embodiment, the high-order curve function coefficient is of a double floating point type, and the bit width is 4 bytes. Thus, the data size of a set of quartic curve function coefficients is: 5 × 4byte =20byte, and compared with the prior art, the data amount of a correction corresponding table with the mass number range of 1300amu and the DAC bit width of 3 bytes is stored: 1300 × 1 × 3byte =3600byte, and greatly reduces the required hardware storage resources. Especially when the number of the correction mapping tables needing to be stored is large, compared with the existing correction method and the situation that 1620Mbit hardware storage resources are needed, the method of the embodiment of the invention only needs 0.005Mbit hardware storage resources, has obvious advantages of the hardware storage resources, can greatly reduce the hardware cost and simplify the hardware design; further, the amount of communication data between the PC and the control unit during the mass axis correction can also be drastically reduced, thereby improving the response speed during the mass axis correction.
In this embodiment of the present invention, as an optional embodiment, the method further includes:
obtaining a test DAC value under a test condition according to the test condition set for a sample to be tested, wherein the test condition comprises the following steps: mass resolution, scan speed, and ion polarity;
inquiring the stored mapping relation to obtain the mapping relation matched with the test condition;
extracting high-order curve function coefficients from the obtained mapping relation, and constructing a high-order test curve function according to the extracted high-order curve function coefficients;
and substituting the test DAC value into the constructed high-order test curve function to obtain the mass number of the sample to be tested.
In this embodiment, as another optional embodiment, the method further includes:
according to the test conditions set for the sample to be tested, the test conditions include: inquiring the stored mapping relation according to the mass resolution, the scanning speed and the ion polarity, and acquiring the mapping relation matched with the test condition;
extracting high-order curve function coefficients from the obtained mapping relation, and constructing a high-order test curve function according to the extracted high-order curve function coefficients;
and substituting the mass number of the sample to be tested into the constructed high-order test curve function to obtain the DAC value of the sample to be tested.
In the embodiment of the invention, when new scanning is carried out, the main control unit scans the mapping relation in sequence, and selects the corresponding high-order curve function coefficient to carry out DAC value calculation according to the current scanning point information (including mass number, scanning speed, mass resolution and ion polarity).
In the embodiment of the present invention, as an optional embodiment, a Field-Programmable Gate Array (FPGA) is used to implement the fitting of the high-order curve function, the FPGA is used to implement the operation of the quartic curve function, and when the fitting operation of the first high-order curve function is performed, the required time is: t = T1+ T2+ T3+ T4+ T5, where T1, T2, T3, T4, T5 are the times required to fit the quartic curve function coefficients, respectively. In the embodiment of the invention, after the FPGA is used for compiling, T is actually 43 system clocks, and T1 is 21 system clocks. The required time is shortened to Tc = T1 in the subsequent four-time curve function coefficient fitting operation process under the continuous other correction conditions, and if the system clock frequency is 100Mhz, T =430ns, the operation speed can greatly meet the requirement of the quadrupole mass spectrometer on the scanning speed.
In the embodiment of the present invention, it should be noted that the method of the embodiment of the present invention may also be applied to mass axis correction of other mass spectrometers, including but not limited to: time of flight, ion trap, magnetic mass spectrometry.
Fig. 2 shows a schematic structural diagram of a mass axis correction device of a quadrupole mass spectrometer provided in an embodiment of the present invention. As shown in fig. 2, the apparatus includes:
a digital-to-analog conversion value obtaining module 201, configured to set correction conditions, and test different preset standard samples according to each correction condition, so as to obtain a digital-to-analog conversion value corresponding to the standard sample;
in the embodiment of the present invention, as an optional embodiment, the correction condition includes but is not limited to: quadrupole mass analyzer set number, mass resolution, scan speed, and ion polarity.
A curve function fitting module 202, configured to perform fitting on a preset high-order curve function based on the standard sample of each correction condition and the digital-to-analog conversion value corresponding to the standard sample, to obtain a high-order curve function coefficient of the high-order curve function;
in this embodiment of the present invention, as an optional embodiment, the curve function fitting module 202 includes:
a digital-to-analog conversion value obtaining unit (not shown in the figure) for obtaining the mass number and the corresponding digital-to-analog conversion value of each standard sample under the first calibration condition;
the equation building unit is used for building an equation by taking a digital-to-analog conversion value corresponding to a standard sample as a dependent variable of the high-order curve function and taking a mass number corresponding to the standard sample as an independent variable of the high-order curve function;
the fitting unit is used for constructing an equation set based on the corresponding equation of each standard sample and fitting the equation set;
and the coefficient acquisition unit is used for acquiring the coefficient of the fitted equation set to obtain the high-order curve function coefficient of the high-order curve function under the first correction condition.
And the function coefficient storage module 203 is configured to construct a mapping relationship between the correction condition and the high-order curve function coefficient, and store the mapping relationship.
In the embodiment of the present invention, as an optional embodiment, the mapping relationship is stored in a nonvolatile storage unit.
In this embodiment of the present invention, as an optional embodiment, the apparatus further includes:
a DAC value determining module (not shown in the figure) for determining a DAC value according to a test condition set for a sample to be tested, the test condition including: inquiring the stored mapping relation according to the mass resolution, the scanning speed and the ion polarity, and acquiring the mapping relation matched with the test condition;
extracting high-order curve function coefficients from the obtained mapping relation, and constructing a high-order test curve function according to the extracted high-order curve function coefficients;
and substituting the mass number of the sample to be tested into the constructed high-order test curve function to obtain the DAC value of the sample to be tested.
In this embodiment, as another optional embodiment, the apparatus further includes:
the mass number determining module is used for obtaining a test DAC value under a test condition according to the test condition set for the sample to be tested, and the test condition comprises the following steps: mass resolution, scan speed, and ion polarity;
inquiring the stored mapping relation to obtain the mapping relation matched with the test condition;
extracting high-order curve function coefficients from the obtained mapping relation, and constructing a high-order test curve function according to the extracted high-order curve function coefficients;
and substituting the test DAC value into the constructed high-order test curve function to obtain the mass number of the sample to be tested.
As shown in fig. 3, an embodiment of the present application provides a computer device 300 for executing the method for correcting the mass axis of the quadrupole mass spectrometer in fig. 1, the device includes a memory 301, a processor 302 connected to the memory 301 through a bus, and a computer program stored in the memory 301 and executable on the processor 302, wherein the processor 302 implements the steps of the method for correcting the mass axis of the quadrupole mass spectrometer when executing the computer program.
Specifically, the memory 301 and the processor 302 can be general-purpose memory and processor, and are not limited to specific embodiments, and when the processor 302 runs the computer program stored in the memory 301, the mass axis correction method of the quadrupole mass spectrometer can be executed.
Corresponding to the mass axis correction method of the quadrupole mass spectrometer in fig. 1, the present application further provides a computer readable storage medium having a computer program stored thereon, where the computer program is executed by a processor to perform the steps of the mass axis correction method of the quadrupole mass spectrometer.
Specifically, the storage medium can be a general-purpose storage medium, such as a removable disk, a hard disk, or the like, and when executed, the computer program on the storage medium can execute the mass axis correction method of the quadrupole mass spectrometer.
In the embodiments provided in the present application, it should be understood that the disclosed system and method may be implemented in other ways. The above-described system embodiments are merely illustrative, and for example, the division of the units is only one type of logical functional division, and other divisions may be realized in practice, and for example, a plurality of units or components may be combined or integrated into another system, or some features may be omitted, or not executed. In addition, the shown or discussed mutual coupling or direct coupling or communication connection may be an indirect coupling or communication connection of systems or units through some communication interfaces, and may be in an electrical, mechanical or other form.
The units described as separate parts may or may not be physically separate, and parts displayed as units may or may not be physical units, may be located in one place, or may be distributed on a plurality of network units. Some or all of the units can be selected according to actual needs to achieve the purpose of the solution of the embodiment.
In addition, functional units in the embodiments provided in the present application may be integrated into one processing unit, or each unit may exist alone physically, or two or more units are integrated into one unit.
The functions, if implemented in the form of software functional units and sold or used as a stand-alone product, may be stored in a computer readable storage medium. Based on such understanding, the technical solution of the present application or portions thereof that substantially contribute to the prior art may be embodied in the form of a software product stored in a storage medium and including instructions for causing a computer device (which may be a personal computer, a server, or a network device) to execute all or part of the steps of the method according to the embodiments of the present application. And the aforementioned storage medium includes: various media capable of storing program codes, such as a usb disk, a removable hard disk, a Read-Only Memory (ROM), a Random Access Memory (RAM), a magnetic disk, or an optical disk.
It should be noted that: like reference numbers and letters refer to like items in the following figures, and thus once an item is defined in one figure, it need not be further defined and explained in subsequent figures, and moreover, the terms "first", "second", "third", etc. are used merely to distinguish one description from another and are not to be construed as indicating or implying relative importance.
Finally, it should be noted that: the above-mentioned embodiments are only specific embodiments of the present application, and are used for illustrating the technical solutions of the present application, but not limiting the same, and the scope of the present application is not limited thereto, and although the present application is described in detail with reference to the foregoing embodiments, those skilled in the art should understand that: those skilled in the art can still make modifications or changes to the embodiments described in the foregoing embodiments, or make equivalent substitutions for some features, within the technical scope of the present disclosure; such modifications, changes or substitutions do not depart from the spirit and scope of the present disclosure, which should be construed in light of the above teachings. Are intended to be covered by the scope of this application. Therefore, the protection scope of the present application shall be subject to the protection scope of the claims.
Claims (10)
1. A mass axis correction method of a quadrupole mass spectrometer is characterized by comprising the following steps:
setting correction conditions, and respectively testing different preset standard samples according to each correction condition to obtain digital-to-analog conversion values corresponding to the standard samples;
fitting a preset high-order curve function based on the standard sample of each correction condition and the digital-to-analog conversion value corresponding to the standard sample to obtain a high-order curve function coefficient of the high-order curve function;
and constructing a mapping relation between the correction condition and the high-order curve function coefficient, and storing the mapping relation.
2. The method of claim 1, wherein the fitting a preset high-order curve function to obtain the high-order curve function coefficients of the high-order curve function based on the standard sample of each calibration condition and the dac value corresponding to the standard sample comprises:
acquiring the mass number of each standard sample and a corresponding digital-to-analog conversion value under a first correction condition;
establishing an equation by taking a digital-to-analog conversion value corresponding to a standard sample as a dependent variable of the high-order curve function and taking a mass number corresponding to the standard sample as an independent variable of the high-order curve function;
establishing an equation set based on the corresponding equation of each standard sample, and fitting the equation set;
and obtaining the coefficient of the fitted equation set to obtain the high-order curve function coefficient of the high-order curve function under the first correction condition.
3. The method of claim 1, wherein the storing the mapping relationship comprises:
and storing the mapping relation to a nonvolatile storage unit.
4. The method of claim 1, wherein the correction condition comprises: quadrupole mass analyzer set number, mass resolution, scan speed, and ion polarity.
5. The method according to any one of claims 1 to 4, further comprising:
according to the test conditions set for the sample to be tested, the test conditions include: inquiring the stored mapping relation according to the mass resolution, the scanning speed and the ion polarity, and acquiring the mapping relation matched with the test condition;
extracting high-order curve function coefficients from the obtained mapping relation, and constructing a high-order test curve function according to the extracted high-order curve function coefficients;
and substituting the mass number of the sample to be tested into the constructed high-order test curve function to obtain the DAC value of the sample to be tested.
6. The method according to any one of claims 1 to 4, further comprising:
according to the test conditions set for the sample to be tested, obtaining the test DAC value under the test conditions, wherein the test conditions comprise: mass resolution, scan speed, and ion polarity;
inquiring the stored mapping relation to obtain the mapping relation matched with the test condition;
extracting high-order curve function coefficients from the obtained mapping relation, and constructing a high-order test curve function according to the extracted high-order curve function coefficients;
and substituting the test DAC value into the constructed high-order test curve function to obtain the mass number of the sample to be tested.
7. A method according to any of claims 1 to 4, characterized in that the higher order curve function is a quartic curve function.
8. A mass axis correction device for a quadrupole mass spectrometer, comprising:
the digital-to-analog conversion value acquisition module is used for setting correction conditions, respectively testing different preset standard samples according to each correction condition and acquiring a digital-to-analog conversion value corresponding to the standard sample;
the curve function fitting module is used for fitting a preset high-order curve function based on the standard sample of each correction condition and the digital-to-analog conversion value corresponding to the standard sample to obtain a high-order curve function coefficient of the high-order curve function;
and the function coefficient storage module is used for constructing a mapping relation between the correction condition and the high-order curve function coefficient and storing the mapping relation.
9. A computer device, comprising: a processor, a memory and a bus, the memory storing machine readable instructions executable by the processor, the processor and the memory communicating over the bus when a computer device is run, the machine readable instructions when executed by the processor performing the steps of the method of mass axis correction for a quadrupole mass spectrometer as claimed in any of claims 1 to 7.
10. A computer-readable storage medium, having stored thereon a computer program for performing, when executed by a processor, the steps of a method of mass axis correction for a quadrupole mass spectrometer as claimed in any of claims 1 to 7.
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| CN117352365B (en) * | 2023-12-04 | 2024-03-19 | 湖南豪思生物科技有限公司 | Ionization current control device and mass spectrometer |
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