CN120470379A - Mass spectrometer detector, data correction method and device, and storage medium thereof - Google Patents
Mass spectrometer detector, data correction method and device, and storage medium thereofInfo
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- CN120470379A CN120470379A CN202510951941.1A CN202510951941A CN120470379A CN 120470379 A CN120470379 A CN 120470379A CN 202510951941 A CN202510951941 A CN 202510951941A CN 120470379 A CN120470379 A CN 120470379A
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Abstract
The invention belongs to the technical field of mass spectrum detectors, and particularly relates to a mass spectrum detector, a data correction method and a data correction device thereof, and a storage medium, wherein the method comprises the steps of acquiring ion data acquired by the mass spectrum detector based on preset scanning steps divided according to ion mass in a scanning mode, acquiring the actual mass of each group of ions with the same mass in the ion data and recording the actual mass as a data acquisition point, wherein each data acquisition point corresponds to a set acquisition point based on the preset scanning steps, taking the signal intensity of the data acquisition point as the signal intensity of the corresponding set acquisition point when the mass difference between the data acquisition point and the corresponding set acquisition point is smaller than or equal to a preset precision range, and acquiring the signal intensity of the set acquisition point according to the signal intensity of two data acquisition points with the closest mass of the corresponding set acquisition point when the mass difference between the data acquisition point and the corresponding set acquisition point is smaller than or equal to a correction threshold. Thereby improving the precision and accuracy of the acquired ion data.
Description
Technical Field
The present invention relates to the field of mass spectrum detectors, and in particular, to a mass spectrum detector, a data correction method and apparatus thereof, and a storage medium.
Background
In the field of mass spectrometry, with the increasing demands on analytical accuracy, the prior art has gradually revealed some disadvantages in terms of mass spectrometry data processing. This problem is more pronounced, for example, when using triple quadrupole mass spectrometry or the like. In the mass spectrum scanning process, a mass scanning range and a stepping are required to be set in software, and a common stepping setting such as 0.1 Da is often not divided by the minimum stepping of an actual instrument, which causes a key problem that the original data uploaded to an upper computer by bottom hardware has deviation from a software setting value, so that the existing mass spectrum data processing has obvious defects in the aspect of precision guarantee, and is difficult to meet the increasingly refined mass spectrum analysis requirement.
Disclosure of Invention
The present invention aims to solve at least one of the technical problems in the related art to some extent. Therefore, an object of the present invention is to provide a data correction method for a mass spectrum detector, which can improve the accuracy and precision of collecting ion data and meet the requirement of fine mass spectrum analysis.
A second object of the present invention is to propose a computer readable storage medium.
A third object of the present invention is to provide a data correction device for a mass spectrum detector.
A fourth object of the invention is to propose a mass spectrum detector.
In order to achieve the above object, an embodiment of the present invention provides a data correction method for a mass spectrum detector, wherein the method includes acquiring ion data acquired by the mass spectrum detector based on preset scanning steps divided by ion mass in a scanning mode, acquiring actual mass of each group of ions with the same mass in the ion data and recording the actual mass as a data acquisition point, wherein each data acquisition point corresponds to a set acquisition point based on the preset scanning steps, when a mass difference value between the data acquisition point and a corresponding set acquisition point is smaller than or equal to a preset precision range, taking a signal intensity of the data acquisition point as a signal intensity of the corresponding set acquisition point, and when a mass difference value between the data acquisition point and the corresponding set acquisition point is smaller than or equal to a correction threshold, obtaining a signal intensity of the set acquisition point according to signal intensities of two data acquisition points with closest mass to the corresponding set acquisition point.
According to the data correction method of the mass spectrum detector, the mass spectrum detector acquires the ion data acquired based on preset scanning steps divided according to the ion mass in a scanning mode, acquires the actual mass of each group of ions with the same mass in the ion data and records the actual mass as a data acquisition point, each data acquisition point corresponds to one set acquisition point based on the preset scanning steps, when the mass difference value between the data acquisition point and the corresponding set acquisition point is smaller than or equal to a preset precision range, the signal intensity of the data acquisition point is used as the signal intensity of the corresponding set acquisition point, and when the mass difference value between the data acquisition point and the corresponding set acquisition point is smaller than or equal to a correction threshold, the signal intensity of the set acquisition point is acquired according to the signal intensities of the two data acquisition points with the closest mass of the corresponding set acquisition point, so that the precision and the accuracy of the acquired ion data can be improved, and the refined mass spectrum analysis requirement can be met.
In addition, the data correction method of the mass spectrum detector according to the above embodiment of the present invention may further include the following additional technical features:
According to one embodiment of the invention, the method for obtaining the signal intensity of the set acquisition point according to the signal intensity of the two data acquisition points with the closest quality of the corresponding set acquisition point comprises the steps of obtaining the signal intensity of a first data acquisition point with the quality smaller than that of the set acquisition point and the smallest quality difference with the set acquisition point, obtaining the signal intensity of a second data acquisition point with the quality larger than that of the set acquisition point and the smallest quality difference with the set acquisition point, and obtaining the signal intensity of the set acquisition point through a linear interpolation method according to the signal intensity of the first data acquisition point and the signal intensity of the second data acquisition point.
According to one embodiment of the invention, the method further comprises discarding obtaining the signal strength of the set acquisition point corresponding to the data acquisition point when the distance between the data acquisition point and the corresponding set acquisition point is greater than a correction threshold, wherein the correction threshold is determined according to the mass resolution of the mass analyzer.
According to one embodiment of the invention, the acquiring the actual mass of each group of ions with the same mass in the ion data comprises acquiring a tuning curve of a mass analyzer and hardware parameters of each data acquisition point, and acquiring the actual mass of each data acquisition point according to the tuning curve and the hardware parameters.
According to one embodiment of the invention, the hardware parameter is the RF amplitude of the quadrupole rods.
According to one embodiment of the invention, the tuning curve is a quadrupole RF amplitude function established based on a standard sample that includes each data acquisition point.
According to one embodiment of the invention, the acquisition of the ion data acquired by the mass spectrum detector based on the preset scanning steps divided according to the ion mass in the scanning mode comprises the steps of acquiring a detection signal of the mass spectrum detector, and converting the detection signal to acquire the number of the ions acquired in unit time, wherein the number of the ions acquired in unit time is the ion data.
According to one embodiment of the invention, the acquiring the detection signal of the mass spectrum detector further comprises acquiring a detection dead time of the mass spectrum detector, and correcting the detection signal according to the detection dead time.
According to one embodiment of the invention, the correcting the detection signal according to the detection dead time comprises correcting the detection signal by a linear correction method or a poisson distribution method.
In order to achieve the above object, a second aspect of the present invention provides a computer-readable storage medium having stored thereon a data correction program for a mass spectrum detector, which when executed by a processor, implements the data correction method for a mass spectrum detector of the foregoing embodiment of the present invention.
According to the computer readable storage medium, the data correction program of the mass spectrum detector is executed by the processor, so that the accuracy and the accuracy of the acquired ion data can be improved, and the requirement of fine mass spectrum analysis can be met.
In order to achieve the above object, an embodiment of a third aspect of the present invention provides a data correction device of a mass spectrum detector, where the device includes an acquisition module configured to acquire ion data acquired by the mass spectrum detector based on preset scanning steps divided by ion mass in a scanning mode, the acquisition module further configured to acquire an actual mass of each group of ions of the same mass in the ion data and record the actual mass as a data acquisition point, each data acquisition point corresponds to a set acquisition point based on the preset scanning steps, and a processing module configured to, when a mass difference between the data acquisition point and the corresponding set acquisition point is smaller than or equal to a preset precision range, use a signal intensity of the data acquisition point as a signal intensity of the corresponding set acquisition point, and the processing module is further configured to obtain, when a mass difference between the data acquisition point and the corresponding set acquisition point is smaller than or equal to a correction threshold, a signal intensity of the set point according to a signal intensity of two data acquisition points whose masses are closest to each other.
According to the data correction device of the mass spectrum detector, the acquisition module is used for acquiring the ion data acquired by the mass spectrum detector based on the preset scanning stepping divided according to the ion mass in the scanning mode, the acquisition module is used for acquiring the actual mass of each group of ions with the same mass in the ion data and recording the actual mass as the data acquisition point, each data acquisition point corresponds to one set acquisition point based on the preset scanning stepping, when the mass difference value between the data acquisition point and the corresponding set acquisition point is smaller than or equal to the preset precision range, the signal intensity of the data acquisition point is used as the signal intensity of the corresponding set acquisition point, and when the mass difference value between the data acquisition point and the corresponding set acquisition point is smaller than or equal to the correction threshold value, the signal intensity of the set acquisition point is obtained according to the signal intensity of the two data acquisition points with the closest mass of the corresponding set acquisition point, so that the precision and the accuracy of the acquired ion data can be improved, and the refined mass spectrum analysis requirement can be met.
In order to achieve the above object, a fourth aspect of the present invention provides a mass spectrum detector, which includes the data correction device of the mass spectrum detector of the foregoing embodiment of the present invention.
According to the mass spectrum detector provided by the embodiment of the invention, the data correction device of the mass spectrum detector provided by the embodiment of the invention can improve the precision and accuracy of the acquired ion data and meet the requirement of fine mass spectrum analysis.
Additional aspects and advantages of the invention will be set forth in part in the description which follows and, in part, will be obvious from the description, or may be learned by practice of the invention.
Drawings
FIG. 1 is a flow chart of a method of data correction for a mass spectrum detector in accordance with one embodiment of the present invention;
FIG. 2 is a schematic diagram of an acquisition data axis in accordance with an embodiment of the present invention;
FIG. 3 is a flow chart of a method for data correction of a mass spectrum detector according to one embodiment of the invention;
FIG. 4 is a block schematic diagram of a data correction device for a mass spectrum detector in accordance with an embodiment of the present invention;
Fig. 5 is a block schematic diagram of a mass spectrometer detector in accordance with an embodiment of the invention.
Detailed Description
Embodiments of the present invention are described in detail below, examples of which are illustrated in the accompanying drawings, wherein like or similar reference numerals refer to like or similar elements or elements having like or similar functions throughout. The embodiments described below by referring to the drawings are illustrative and intended to explain the present invention and should not be construed as limiting the invention.
A data correction method of a mass spectrum detector, a computer-readable storage medium, a data correction device of a mass spectrum detector, and a mass spectrum detector according to embodiments of the present invention are described below with reference to the accompanying drawings.
Fig. 1 is a flow chart of a method of data correction for a mass spectrum detector according to one embodiment of the invention.
Specifically, in some embodiments of the present invention, as shown in fig. 1, a method for data correction of a mass spectrum detector includes:
s101, acquiring ion data acquired by a mass spectrum detector based on preset scanning steps divided according to ion mass in a scanning mode.
Specifically, in this embodiment, while the mass spectrum detector is in the scanning mode, the mass analyzer continuously scans according to a set mass window width range, the mass analyzer allows all ions within the mass window width range to pass through, and ion data acquired by the mass spectrum detector is acquired by the hardware signal acquisition system. The ion data is acquired in accordance with preset scan steps, which are divided according to ion mass, for defining a mass interval for each step in the mass scan process. For example, the preset scan step may be set to 0.1Da, which means that the mass interval of each step is 0.1Da during the mass scan. In this way, it is ensured that ion data is collected uniformly over a set mass range, providing a basis for subsequent data processing and correction.
S102, acquiring the actual mass of each group of ions with the same mass in the ion data and recording the actual mass as a data acquisition point, wherein each data acquisition point corresponds to a set acquisition point based on a preset scanning step.
Specifically, in this embodiment, the tuning curve of the mass analyzer and the hardware parameters of each data acquisition point are first acquired. The hardware parameters herein refer primarily to the Radio Frequency (RF) amplitude of the quadrupole rods. The tuning curve is established based on the standard sample, which contains quadrupole RF amplitude functions corresponding to each data acquisition point. The actual mass of each data acquisition point can be calculated by tuning the curve and hardware parameters. After the actual mass of each data acquisition point is obtained, ion data of the same mass can be integrated and processed. The actual mass of each group of ions with the same mass in the ion data can be acquired and recorded as a data acquisition point, each data acquisition point corresponds to a set acquisition point based on a preset scanning Step (step_size), as shown in fig. 2, a data acquisition point 1, a data acquisition point 2, a data acquisition point 3, a data acquisition point N-1 are respectively arranged on an acquisition data axis, the data acquisition point 1 corresponds to a set acquisition point 1 based on the preset scanning Step, and the data acquisition point N-1 corresponds to a set acquisition point N-1 based on the preset scanning Step.
And S103, when the quality difference value between the data acquisition point and the corresponding set acquisition point is smaller than or equal to a preset precision range, taking the signal intensity of the data acquisition point as the signal intensity of the corresponding set acquisition point.
Specifically, in this embodiment, as shown in fig. 2, the quality difference between the data acquisition point 1 and the corresponding set acquisition point 1 is smaller than or equal to the preset precision range (i.e., within the dashed line range where the set acquisition point 1 is located in the figure), the signal strength of the data acquisition point 1 may be regarded as the signal strength of the corresponding set acquisition point 1, the quality difference between the data acquisition point 3 and the corresponding set acquisition point 3 is smaller than or equal to the preset precision range (i.e., within the dashed line range where the set acquisition point 3 is located in the figure), the signal strength of the data acquisition point 3 may be regarded as the signal strength of the corresponding set acquisition point 3, and the quality difference between the data acquisition point N-3 and the corresponding set acquisition point N-3 is smaller than or equal to the preset precision range (i.e., within the dashed line range where the set acquisition point N-3 is located in the figure), and the signal strength of the data acquisition point N-3 may be regarded as the signal strength of the corresponding set acquisition point N-3.
And S104, when the quality difference value between the data acquisition point and the corresponding set acquisition point is smaller than or equal to the correction threshold value, obtaining the signal strength of the set acquisition point according to the signal strengths of the two data acquisition points with the closest quality of the corresponding set acquisition point.
Specifically, in this embodiment, when the mass difference between the data acquisition point and the corresponding set acquisition point is less than or equal to the correction threshold, the signal strength of the set acquisition point is obtained according to the signal strengths of the two data acquisition points with the closest mass of the corresponding set acquisition point, where the correction threshold may generally take three times of the preset scanning step value, the mass of all the data acquisition points and the set acquisition point may be obtained first, the mass difference between the set acquisition point and all the data acquisition points and other set acquisition points may be calculated, and then the two acquisition points with the smallest mass difference may be sorted according to the mass difference from small to large, and then be regarded as the two data acquisition points with the closest mass of the set acquisition point. For example, as shown in the N-2 data acquisition point in fig. 2, the mass difference between the data acquisition point N-2 and the corresponding set acquisition point N-2 is greater than the preset precision range, the two data acquisition points closest to the corresponding set acquisition point N-2 are respectively the data acquisition point N-2 and the data acquisition point N-3, the signal intensity of the set acquisition point N-2 can be determined according to the data acquisition point N-2 and the data acquisition point N-3, when the mass of the data acquisition point N-2 is 100.107Da, the mass of the corresponding set acquisition point N-2 is 100.1Da, and the mass difference between the data acquisition point N-2 and the corresponding set acquisition point N-2 is 0.007Da, the signal intensity of the set acquisition point N-2 is determined according to the data acquisition point N-2 and the data acquisition point N-3.
The mass difference between the data acquisition point 2 and the corresponding set acquisition point 2 is larger than the preset precision range, the two data acquisition points closest to the corresponding set acquisition point 2 are respectively the data acquisition point 2 and the data acquisition point 3, the signal intensity of the set acquisition point 2 can be determined according to the data acquisition point 2 and the data acquisition point 3, the mass of the data acquisition point 2 is 100.095Da, the mass of the corresponding set acquisition point 2 is 100.1Da, when the preset precision range is plus or minus 0.004Da, the mass difference between the data acquisition point 2 and the corresponding set acquisition point 2 is 0.005Da, and the signal intensity of the set acquisition point 2 is determined according to the data acquisition point 2 and the data acquisition point 3.
Further, in some embodiments of the present invention, obtaining the signal intensity of the set acquisition point according to the signal intensities of two data acquisition points with the closest quality of the corresponding set acquisition point includes obtaining the signal intensity of a first data acquisition point with a quality smaller than the set acquisition point and with the smallest quality difference from the set acquisition point, obtaining the signal intensity of a second data acquisition point with a quality larger than the set acquisition point and with the smallest quality difference from the set acquisition point, and obtaining the signal intensity of the set acquisition point by a linear interpolation method according to the signal intensities of the first data acquisition point and the second data acquisition point.
Specifically, in this embodiment, as shown in fig. 2, the mass difference between the data acquisition point 2 and the corresponding set acquisition point 2 is greater than the preset precision range, the first data acquisition point with the mass smaller than the set acquisition point 2 and the smallest mass difference with the set acquisition point 2 is the data acquisition point 2, the second data acquisition point with the mass larger than the set acquisition point 2 and the smallest mass difference with the set acquisition point 2 is the data acquisition point 3, and further the signal intensity of the data acquisition point 2 and the signal intensity of the data acquisition point 3 can be obtained, and the signal intensity of the set acquisition point 2 is obtained through a linear interpolation method according to the signal intensity of the data acquisition point 2 and the signal intensity of the data acquisition point 3.
Further, in some embodiments of the present invention, when the distance between the data acquisition point and the corresponding set acquisition point is greater than a correction threshold, the signal strength of the set acquisition point corresponding to the data acquisition point is discarded, wherein the correction threshold is determined according to the mass resolution of the mass analyzer.
Specifically, when the distance between the data acquisition point and the corresponding set acquisition point is greater than a correction threshold, the ion of the data acquisition point may not have a signal response under the separation condition of the corresponding set acquisition point, so that the correction result of the linear interpolation calculation is unreliable, and further the signal intensity of the set acquisition point corresponding to the data acquisition point needs to be abandoned, wherein the correction threshold is determined according to the mass resolution of the mass analyzer, and the correction threshold can be preferably three times the value of the preset scanning step so as to ensure that only the data acquisition point with an error within a reasonable range can be used for the subsequent linear interpolation calculation, thereby improving the accuracy of data.
Further, in some embodiments of the present invention, acquiring the actual mass of each set of ions of the same mass in the ion data includes acquiring a tuning curve of the mass analyzer and hardware parameters of each data acquisition point, and acquiring the actual mass of each data acquisition point based on the tuning curve and the hardware parameters. The hardware parameter is the quadrupole RF amplitude and the tuning curve is a quadrupole RF amplitude function built based on the standard sample and containing each data acquisition point.
Specifically, in this embodiment, first, a tuning curve of a mass analyzer and hardware parameters of each data acquisition point are acquired. The hardware parameters refer to the Radio Frequency (RF) amplitude of the quadrupole rods, the tuning curve is established based on a standard sample, the tuning curve comprises a function describing the relation between the RF amplitude of the quadrupole rods and the actual mass-to-charge ratio (m/z) of each data acquisition point, the actual mass of each data acquisition point is calculated according to the obtained tuning curve and the RF amplitude of each data acquisition point, namely the RF amplitude of each data acquisition point is substituted into the function described by the tuning curve, so that the corresponding mass-to-charge ratio, namely the actual mass, is obtained, after the actual mass of each data acquisition point is obtained, the ion data with the same mass are sorted, the ion data with the same mass are grouped into a group, and the actual mass of the data acquisition point corresponding to the group of ions is recorded, so that the subsequent data processing and analysis are facilitated.
Further, in some embodiments of the present invention, acquiring the ion data acquired by the mass spectrum detector based on the preset scanning steps divided by the ion mass in the scanning mode includes acquiring a detection signal of the mass spectrum detector, performing conversion processing on the detection signal to obtain the number of the ions acquired in unit time, and the number of the ions acquired in unit time is the ion data.
Specifically, in this embodiment, after the detection signal of the mass spectrum detector is acquired, the detection signal is converted to obtain the number of ions acquired in unit time, for example, when the unit time is 1 second, the number of ions is 5000, and the acquisition time is 0.5 seconds, the number of ions acquired in unit time is 10000. The ion data is the ion quantity collected in unit time.
Further, in some embodiments of the present invention, acquiring the detection signal of the mass spectrum detector further comprises acquiring a detection dead time of the mass spectrum detector, and correcting the detection signal according to the detection dead time.
Specifically, in this embodiment, first, the detection dead time of the mass spectrum detector is obtained, which is a time interval, usually in nanosecond level, in which the detector needs to be briefly recovered to record the next ion signal after responding to an ion event, and the detection dead time can be obtained through an instrument manual or a pre-experiment measurement, so that the detection signal can be corrected according to the detection dead time by adopting a linear correction method or a poisson distribution method, thereby effectively correcting the detection signal, reducing errors caused by the detection dead time, and improving the reliability of mass spectrum detection.
In a specific embodiment of the present invention, as shown in fig. 2 and 3, mass_r is the Mass of the data acquisition point, mass is the Mass of the corresponding set acquisition point, mass_err is a preset threshold, N is the total number of data acquisition points, step_size is a preset scan Step, and step_size is a correction threshold.
After the ion data are acquired, all the ion data are judged in sequence, and when the mass difference value between the data acquisition point and the corresponding set acquisition point is smaller than or equal to a preset precision range, the signal intensity of the data acquisition point is used as the signal intensity of the corresponding set acquisition point, namely, the ion data corresponding to the data acquisition point do not need to be corrected.
Otherwise, the ion data needs to be corrected, before the ion data is corrected, if the distance between the data acquisition point and the corresponding set acquisition point is larger than the correction threshold value, the signal intensity of the set acquisition point corresponding to the data acquisition point is abandoned, when the quality difference between the data acquisition point and the corresponding set acquisition point is smaller than or equal to the correction threshold value, the signal intensity of the first data acquisition point with the quality smaller than the set acquisition point and the smallest quality difference between the data acquisition point and the set acquisition point is obtained, the signal intensity of the second data acquisition point with the quality larger than the set acquisition point and the smallest quality difference between the data acquisition point and the set acquisition point is obtained, the signal intensity of the set acquisition point is obtained through a linear interpolation method according to the signal intensity of the first data acquisition point and the second data acquisition point, for example, the quality difference between the data acquisition point N-2 and the set acquisition point N-2 is larger than the preset threshold value, the data acquisition point N-2 is corrected according to the last data acquisition point N-3, the data acquisition point is smaller than the preset threshold value, the data acquisition point is corrected according to the preset data acquisition point with the quality difference of one-2, and the data acquisition point is smaller than the preset threshold value, and the data acquisition range is determined to be the data acquisition point with the two-2, and the accuracy is determined according to the preset value.
In summary, according to the data correction method of the mass spectrum detector, according to the embodiment of the invention, ion data acquired by the mass spectrum detector based on preset scanning steps divided according to ion mass are acquired in a scanning mode, the actual mass of each group of ions with the same mass in the ion data is acquired and recorded as a data acquisition point, each data acquisition point corresponds to a set acquisition point based on the preset scanning steps, when the mass difference between the data acquisition point and the corresponding set acquisition point is smaller than or equal to a preset precision range, the signal intensity of the data acquisition point is taken as the signal intensity of the corresponding set acquisition point, and when the mass difference between the data acquisition point and the corresponding set acquisition point is smaller than or equal to a correction threshold, the signal intensity of the set acquisition point is acquired according to the signal intensities of two data acquisition points with the closest mass of the corresponding set acquisition point, so that the precision and the accuracy of the acquired ion data can be improved, and the refined mass spectrum analysis requirement can be met.
Based on the data correction method of the mass spectrum detector provided by the embodiment of the invention, the embodiment of the invention also provides a computer readable storage medium, on which a data correction program of the mass spectrum detector is stored, and the data correction method of the mass spectrum detector provided by the embodiment of the invention is realized when the data correction program of the mass spectrum detector is executed by a processor.
According to the computer readable storage medium, the data correction program of the mass spectrum detector is executed by the processor, so that the accuracy and the accuracy of the acquired ion data can be improved, and the requirement of fine mass spectrum analysis can be met.
Fig. 4 is a block diagram of a data correction device for a mass spectrum detector according to an embodiment of the present invention.
Specifically, as shown in fig. 4, the data correction device 100 of the mass spectrum detector includes an acquisition module 10 and a processing module 20.
The acquisition module 10 is used for acquiring ion data acquired by the mass spectrum detector based on preset scanning steps divided according to ion mass in a scanning mode, the acquisition module 10 is also used for acquiring the actual mass of each group of ions with the same mass in the ion data and recording the actual mass as a data acquisition point, each data acquisition point corresponds to one set acquisition point based on the preset scanning steps, the processing module 20 is used for taking the signal intensity of the data acquisition point as the signal intensity of the corresponding set acquisition point when the mass difference between the data acquisition point and the corresponding set acquisition point is smaller than or equal to a preset precision range, and the processing module 20 is also used for acquiring the signal intensity of the set acquisition point according to the signal intensity of two data acquisition points with the closest mass of the corresponding data acquisition point when the mass difference between the data acquisition point and the corresponding set acquisition point is smaller than or equal to a correction threshold.
In some embodiments of the present invention, the processing module 20 is specifically configured to obtain a signal strength of a first data acquisition point having a quality less than a set acquisition point and a minimum quality difference from the set acquisition point, obtain a signal strength of a second data acquisition point having a quality greater than the set acquisition point and a minimum quality difference from the set acquisition point, and obtain the signal strength of the set acquisition point by a linear interpolation method according to the signal strengths of the first data acquisition point and the second data acquisition point.
In some embodiments of the present invention, the processing module 20 is further configured to discard obtaining the signal strength of the set acquisition point corresponding to the data acquisition point when the distance between the data acquisition point and the corresponding set acquisition point is greater than a correction threshold, where the correction threshold is determined according to the mass resolution of the mass analyzer.
In some embodiments of the present invention, the acquisition module 10 is specifically configured to acquire a tuning curve of the mass analyzer and a hardware parameter of each data acquisition point, and obtain an actual mass of each data acquisition point according to the tuning curve and the hardware parameter.
In some embodiments of the invention, the hardware parameter is the RF amplitude of the quadrupole rods.
In some embodiments of the invention, the tuning curve is a quadrupole RF amplitude function established based on the standard sample that includes each data acquisition point.
In some embodiments of the present invention, the acquisition module 10 is specifically configured to acquire a detection signal of the mass spectrum detector, and perform conversion processing on the detection signal to obtain the number of ions acquired in a unit time, where the number of ions acquired in the unit time is ion data.
In some embodiments of the present invention, the acquisition module 10 is further configured to acquire a detection dead time of the mass spectrum detector, and to correct the detection signal according to the detection dead time.
In some embodiments of the invention, the detection signal is modified using a linear correction method or a poisson distribution method.
It should be noted that, for other specific implementations of the data correction device for a mass spectrum detector according to the embodiment of the present invention, reference may be made to the foregoing specific implementations of the data correction method for a mass spectrum detector according to the embodiment of the present invention, and in order to reduce redundancy, details are not repeated herein.
In summary, according to the data correction device of the mass spectrum detector in the embodiment of the invention, the acquisition module acquires the ion data acquired by the mass spectrum detector based on the preset scanning steps divided by the ion mass in the scanning mode, the acquisition module acquires the actual mass of each group of ions with the same mass in the ion data and records the actual mass as a data acquisition point, each data acquisition point corresponds to a set acquisition point based on the preset scanning steps, when the mass difference between the data acquisition point and the corresponding set acquisition point is smaller than or equal to a preset precision range, the processing module takes the signal intensity of the data acquisition point as the signal intensity of the corresponding set acquisition point, and when the mass difference between the data acquisition point and the corresponding set acquisition point is smaller than or equal to a correction threshold, the processing module acquires the signal intensity of the set acquisition point according to the signal intensity of two data acquisition points with the closest mass to the corresponding set acquisition point, so that the precision and the accuracy of acquiring the ion data can be improved, and the refined analysis requirement of mass spectrum can be met.
Fig. 5 is a block schematic diagram of a mass spectrometer detector in accordance with an embodiment of the invention.
As shown in fig. 5, the mass spectrum detector 1000 includes the data correction device 100 of the mass spectrum detector of the embodiment of the present invention described above.
According to the mass spectrum detector provided by the embodiment of the invention, the data correction device of the mass spectrum detector provided by the embodiment of the invention can improve the precision and accuracy of the acquired ion data and meet the requirement of fine mass spectrum analysis.
It should be noted that the logic and/or steps represented in the flowcharts or otherwise described herein, for example, may be considered as a ordered listing of executable instructions for implementing logical functions, and may be embodied in any computer-readable medium for use by or in connection with an instruction execution system, apparatus, or device, such as a computer-based system, processor-containing system, or other system that can fetch the instructions from the instruction execution system, apparatus, or device and execute the instructions. For the purposes of this description, a "computer-readable medium" can be any means that can contain, store, communicate, propagate, or transport the program for use by or in connection with the instruction execution system, apparatus, or device. More specific examples (a non-exhaustive list) of the computer-readable medium would include an electrical connection (an electronic device) having one or more wires, a portable computer diskette (a magnetic device), a Random Access Memory (RAM), a read-only memory (ROM), an erasable programmable read-only memory (EPROM or flash memory), an optical fiber device, and a portable compact disc read-only memory (CDROM). In addition, the computer readable medium may even be paper or other suitable medium on which the program is printed, as the program may be electronically captured, via, for instance, optical scanning of the paper or other medium, then compiled, interpreted or otherwise processed in a suitable manner, if necessary, and then stored in a computer memory.
It is to be understood that portions of the present invention may be implemented in hardware, software, firmware, or a combination thereof. In the above-described embodiments, the various steps or methods may be implemented in software or firmware stored in a memory and executed by a suitable instruction execution system. For example, if implemented in hardware, as in another embodiment, may be implemented using any one or combination of techniques known in the art, discrete logic circuits with logic gates for implementing logic functions on data signals, application specific integrated circuits with appropriate combinational logic gates, programmable Gate Arrays (PGAs), field Programmable Gate Arrays (FPGAs), and the like.
In the description of the present specification, a description referring to terms "one embodiment," "some embodiments," "examples," "specific examples," or "some examples," etc., means that a particular feature, structure, material, or characteristic described in connection with the embodiment or example is included in at least one embodiment or example of the present invention. In this specification, schematic representations of the above terms do not necessarily refer to the same embodiments or examples. Furthermore, the particular features, structures, materials, or characteristics described may be combined in any suitable manner in any one or more embodiments or examples.
In the description of the present invention, it should be understood that the terms "center", "longitudinal", "lateral", "length", "width", "thickness", "upper", "lower", "front", "rear", "left", "right", "vertical", "horizontal", "top", "bottom", "inner", "outer", "clockwise", "counterclockwise", "axial", "radial", "circumferential", etc. indicate orientations or positional relationships based on the orientations or positional relationships shown in the drawings are merely for convenience in describing the present invention and simplifying the description, and do not indicate or imply that the device or element being referred to must have a specific orientation, be configured and operated in a specific orientation, and therefore should not be construed as limiting the present invention.
Furthermore, the terms "first," "second," and the like, are used for descriptive purposes only and are not to be construed as indicating or implying a relative importance or implicitly indicating the number of technical features indicated. Thus, a feature defining "a first" or "a second" may explicitly or implicitly include at least one such feature. In the description of the present invention, the meaning of "plurality" means at least two, for example, two, three, etc., unless specifically defined otherwise.
In the present invention, unless explicitly specified and limited otherwise, the terms "mounted," "connected," "secured," and the like are to be construed broadly, and may be, for example, fixedly connected, detachably connected, or integrally formed, mechanically connected, electrically connected, directly connected, indirectly connected through an intervening medium, or in communication between two elements or in an interaction relationship between two elements, unless otherwise explicitly specified. The specific meaning of the above terms in the present invention can be understood by those of ordinary skill in the art according to the specific circumstances.
In the present invention, unless expressly stated or limited otherwise, a first feature "up" or "down" a second feature may be the first and second features in direct contact, or the first and second features in indirect contact via an intervening medium. Moreover, a first feature being "above," "over" and "on" a second feature may be a first feature being directly above or obliquely above the second feature, or simply indicating that the first feature is level higher than the second feature. The first feature being "under", "below" and "beneath" the second feature may be the first feature being directly under or obliquely below the second feature, or simply indicating that the first feature is less level than the second feature.
While embodiments of the present invention have been shown and described above, it will be understood that the above embodiments are illustrative and not to be construed as limiting the invention, and that variations, modifications, alternatives and variations may be made to the above embodiments by one of ordinary skill in the art within the scope of the invention.
Claims (12)
1. A method of data correction for a mass spectrum detector, the method comprising:
Acquiring ion data acquired by the mass spectrum detector based on preset scanning steps divided according to ion mass in a scanning mode;
Acquiring the actual mass of each group of ions with the same mass in the ion data and recording the actual mass as a data acquisition point, wherein each data acquisition point corresponds to a set acquisition point based on the preset scanning steps;
when the quality difference between the data acquisition point and the corresponding set acquisition point is smaller than or equal to a preset precision range, taking the signal intensity of the data acquisition point as the signal intensity of the corresponding set acquisition point;
and when the quality difference value between the data acquisition point and the corresponding set acquisition point is smaller than or equal to the correction threshold value, obtaining the signal intensity of the set acquisition point according to the signal intensity of the two data acquisition points with the closest quality of the corresponding set acquisition point.
2. The method of claim 1, wherein the obtaining the signal intensity of the set acquisition point from the signal intensities of two data acquisition points having closest mass to the corresponding set acquisition point comprises:
acquiring signal intensity of a first data acquisition point with mass smaller than the set acquisition point and the smallest mass difference with the set acquisition point;
obtaining the signal intensity of a second data acquisition point with the mass larger than the set acquisition point and the minimum mass difference with the set acquisition point;
and obtaining the signal intensity of the set acquisition point by a linear interpolation method according to the signal intensity of the first data acquisition point and the second data acquisition point.
3. The method of data correction for a mass spectrum detector of claim 1, further comprising:
And when the distance between the data acquisition point and the corresponding set acquisition point is larger than a correction threshold, discarding to obtain the signal intensity of the set acquisition point corresponding to the data acquisition point, wherein the correction threshold is determined according to the mass resolution of the mass analyzer.
4. The method of claim 1, wherein the acquiring the actual mass of each set of ions of the same mass in the ion data comprises:
acquiring a tuning curve of a mass analyzer and hardware parameters of each data acquisition point;
and obtaining the actual quality of each data acquisition point according to the tuning curve and the hardware parameters.
5. The method of claim 4, wherein the hardware parameter is the RF amplitude of a quadrupole.
6. The method of claim 5, wherein the tuning curve is a quadrupole RF amplitude function established based on a standard sample and including each data acquisition point.
7. The method of claim 1, wherein the acquiring ion data acquired by the mass spectrum detector based on a preset scan step divided by ion mass in a scan mode comprises:
acquiring a detection signal of the mass spectrum detector;
converting the detection signal to obtain the number of ions acquired in unit time;
The ion data is the ion quantity collected in the unit time.
8. The method of claim 7, wherein the acquiring the detection signal of the mass spectrum detector further comprises:
acquiring detection dead time of the mass spectrum detector;
and correcting the detection signal according to the detection dead time.
9. The method of claim 8, wherein correcting the detection signal based on the detection dead time comprises:
And correcting the detection signal by adopting a linear correction method or a poisson distribution method.
10. A computer-readable storage medium, characterized in that a data correction program of a mass spectrum detector is stored thereon, which when executed by a processor implements a data correction method of a mass spectrum detector according to any of claims 1-9.
11. A data correction device for a mass spectrum detector, the device comprising:
The acquisition module is used for acquiring ion data acquired by the mass spectrum detector based on preset scanning steps divided according to ion mass in a scanning mode;
The acquisition module is further used for acquiring the actual mass of each group of ions with the same mass in the ion data and recording the actual mass as a data acquisition point, and each data acquisition point corresponds to a set acquisition point based on the preset scanning steps;
the processing module is used for taking the signal intensity of the data acquisition point as the signal intensity of the corresponding set acquisition point when the quality difference value between the data acquisition point and the corresponding set acquisition point is smaller than or equal to a preset precision range;
And the processing module is further used for obtaining the signal intensity of the set acquisition point according to the signal intensity of the two data acquisition points with the closest quality of the corresponding data acquisition point when the quality difference value between the data acquisition point and the corresponding set acquisition point is smaller than or equal to the correction threshold value.
12. A mass spectrum detector comprising the data correction device of claim 11.
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