Mass spectrometry synthesis method, system, device and medium

Abstract

The present invention relates to the field of biochemical analysis technology, and specifically provides a method, system, device and medium for synthesizing a mass spectrum, which is intended to solve the problem of how to improve the resolution and signal-to-noise ratio of a synthesized mass spectrum when obtaining a synthesized mass spectrum based on a mass spectrum to be synthesized. To this end, the present invention can first obtain a reference mass spectrum based on a plurality of mass spectra to be synthesized, and then calibrate the mass spectrum to be synthesized based on the reference mass spectrum, and then synthesize the corrected mass spectrum to obtain a synthesized mass spectrum. Through the above-mentioned configuration, the present invention can effectively solve the problem of decreased mass spectrum peak resolution caused by traditional mass spectrum synthesis methods, and can effectively improve the resolution and signal-to-noise ratio of the synthesized mass spectrum. And since the synthesis method of the mass spectrum of the present invention does not require peak detection, the present invention can be applied to the synthesis of various mass spectra, and can be applied to the synthesis stage of the original mass spectrum.

Description

Technical Field

[0001] The present invention relates to the technical field of biochemical analysis, and specifically provides a method, system, device and medium for synthesizing a mass spectrum. Background Art

[0002] Time-of-flight mass spectrometers have been widely used as detection equipment. The basic principle of a time-of-flight mass spectrometer is to measure the time it takes for sample ions to reach the detector under a certain potential and draw a curve, which is a mass spectrum. A time-of-flight mass spectrometer can usually collect hundreds or thousands of original mass spectra, and then synthesize these original mass spectra into a single mass spectrum to improve the sensitivity of detection. Generally speaking, the greater the mass of the ion, the longer it takes to reach the detector. Due to factors such as acceleration voltage fluctuations, clock jitter, and differences in the spatial distribution of samples, the original mass spectrum will have a certain amount of time jitter. If the existing technology of averaging or accumulating the original mass spectra to obtain a synthetic mass spectrum is used, the existence of time jitter will cause the mass spectrum peak of the synthetic mass spectrum to become wider and the resolution to decrease.

[0003] The existing solution to this problem is to align mass spectrometry peaks through peak detection. However, this method requires different parameter configurations for detecting mass spectrometry peaks of varying heights and widths, making it difficult to develop a unified standard applicable to all mass spectra. Consequently, this method is difficult to apply to the synthesis stage of raw mass spectra.

[0004] Accordingly, a new mass spectrometry synthesis scheme is needed in this field to solve the above problems. Summary of the Invention

[0005] In order to overcome the above-mentioned drawbacks, the present invention is proposed to provide a solution or at least partially solve the problem of how to improve the resolution and signal-to-noise ratio of a synthesized mass spectrum when obtaining a synthesized mass spectrum based on a mass spectrum to be synthesized.

[0006] In a first aspect, the present invention provides a method for synthesizing a mass spectrum, the method comprising:

[0007] Obtaining a reference mass spectrum according to a plurality of mass spectra to be synthesized;

[0008] Correcting the plurality of mass spectra to be synthesized according to the reference mass spectra to obtain a plurality of corrected mass spectra;

[0009] A composite mass spectrum is obtained based on the multiple calibrated mass spectra.

[0010] In one technical solution of the above-mentioned mass spectrum synthesis method, the step of correcting the plurality of mass spectra to be synthesized based on the reference mass spectrum to obtain a plurality of corrected mass spectra includes:

[0011] For each mass spectrum to be synthesized, obtaining a correlation sequence and an offset sequence between the mass spectrum to be synthesized and the reference mass spectrum;

[0012] The mass spectra to be synthesized are corrected according to the correlation sequence and the offset sequence to obtain a plurality of corrected mass spectra.

[0013] In one technical solution of the above-mentioned mass spectrum synthesis method, the correction of the mass spectrum to be synthesized according to the correlation sequence and the offset sequence includes:

[0014] Obtaining a maximum correlation in the correlation sequence, and obtaining an offset in an offset sequence corresponding to the maximum correlation;

[0015] The mass spectrum to be synthesized is corrected according to the maximum correlation and the offset.

[0016] In one technical solution of the above-mentioned mass spectrum synthesis method, the correction of the mass spectrum to be synthesized according to the maximum correlation and the offset includes:

[0017] Determining whether the maximum correlation is greater than a preset correlation threshold;

[0018] If yes, obtaining a corrected mass spectrum according to the offset;

[0019] If not, the mass spectrum to be synthesized is directly used as the calibrated mass spectrum.

[0020] In one technical solution of the above-mentioned mass spectrum synthesis method, obtaining a corrected mass spectrum according to the offset includes:

[0021] According to the offset, the mass spectrum to be synthesized is moved in the opposite direction to obtain a corrected mass spectrum; or

[0022] According to the offset, the data index of the mass spectrum to be synthesized is moved in the opposite direction to obtain a corrected mass spectrum.

[0023] In one technical solution of the above mass spectrum synthesis method, the step of obtaining a correlation sequence and an offset sequence between the mass spectrum to be synthesized and the reference mass spectrum includes:

[0024] The sampling points of the mass spectrum to be synthesized and the reference mass spectrum are used as discrete sequences, and the correlation sequence and offset sequence between the mass spectrum to be synthesized and the reference mass spectrum are obtained according to the following formula:

[0025]

[0026] Where c(m) is the correlation sequence, x is the discrete sequence of the mass spectra to be synthesized, y is the discrete sequence of the reference mass spectra, m is the offset sequence, and maxlag is the offset threshold. For x and y, the correlation function is obtained according to the following formula:

[0027]

[0028] n represents the nth sampling point in the discrete sequence, N is the total number of sampling points in the discrete sequence, and the asterisk represents the complex conjugate.

[0029] In one technical solution of the above-mentioned mass spectrum synthesis method, obtaining a reference mass spectrum based on a plurality of mass spectra to be synthesized includes:

[0030] Obtaining an average value or cumulative value of a same sampling point of the plurality of mass spectra to be synthesized as the value of the corresponding sampling point of the reference mass spectrum to obtain the reference mass spectrum; and / or,

[0031] The step of obtaining a synthetic mass spectrum based on the plurality of corrected mass spectra includes:

[0032] Obtain the average value or cumulative value of the same sampling point of the multiple corrected mass spectra as the value of the corresponding sampling point of the synthetic mass spectrum to obtain the synthetic mass spectrum

[0033] In a second aspect, the present invention provides a system for synthesizing a mass spectrum, the system comprising:

[0034] a reference mass spectrum acquisition module, configured to acquire a reference mass spectrum based on a plurality of mass spectra to be synthesized;

[0035] a mass spectrum correction module, configured to correct the plurality of mass spectra to be synthesized according to the reference mass spectrum to obtain a plurality of corrected mass spectra;

[0036] The mass spectrum synthesis module is configured to obtain a synthesized mass spectrum based on a plurality of calibrated mass spectra.

[0037] In a third aspect, a control device is provided, which includes a processor and a storage device, wherein the storage device is suitable for storing multiple program codes, and the program codes are suitable for being loaded and run by the processor to execute the mass spectrum synthesis method described in any one of the technical solutions of the above-mentioned mass spectrum synthesis method.

[0038] In a fourth aspect, a computer-readable storage medium is provided, which stores a plurality of program codes, wherein the program codes are suitable for being loaded and run by a processor to execute the mass spectrum synthesis method described in any one of the technical solutions of the above-mentioned mass spectrum synthesis method.

[0039] The above one or more technical solutions of the present invention have at least one or more of the following beneficial effects:

[0040] In implementing the technical solution of the present invention, the present invention can first obtain a reference mass spectrum based on multiple mass spectra to be synthesized, then calibrate the mass spectrum to be synthesized based on the reference mass spectrum, and then synthesize the calibrated mass spectrum to obtain a synthesized mass spectrum. Through the above configuration, the present invention can effectively solve the problem of decreased mass spectrum peak resolution caused by traditional mass spectrum synthesis methods, and can effectively improve the resolution and signal-to-noise ratio of the synthesized mass spectrum. And because the mass spectrum synthesis method of the present invention does not require peak detection, the present invention can be applied to the synthesis of various mass spectra and can be applied to the synthesis stage of the original mass spectrum. BRIEF DESCRIPTION OF THE DRAWINGS

[0041] The disclosure of the present invention will become more easily understood with reference to the accompanying drawings. Those skilled in the art will readily appreciate that these drawings are for illustrative purposes only and are not intended to limit the scope of protection of the present invention. Among them:

[0042] Figure 1 1 is a flow chart showing the main steps of a method for synthesizing a mass spectrum according to one embodiment of the present invention;

[0043] Figure 2 1 is a flow chart of the main steps of a method for synthesizing a mass spectrum according to one embodiment of the present invention;

[0044] Figure 3 yes Figure 2 Schematic diagram of the main steps of step S202;

[0045] Figure 4 3 is a schematic diagram showing a comparison between heat maps of a plurality of corrected mass spectra obtained by the mass spectrum synthesis method according to an embodiment of the present invention and heat maps of a plurality of original mass spectra;

[0046] Figure 5 1 is a schematic diagram comparing a synthetic mass spectrum obtained by a method for synthesizing a mass spectrum according to an example of an embodiment of the present invention and a synthetic mass spectrum obtained by a traditional method;

[0047] Figure 6 1 is a schematic diagram comparing a synthetic mass spectrum obtained by a method for synthesizing a mass spectrum according to another example of an embodiment of the present invention and a synthetic mass spectrum obtained by a traditional method;

[0048] Figure 7 is a schematic diagram of a curve showing the relationship between correlation and offset according to an example of an embodiment of the present invention;

[0049] Figure 8 is a main structural block diagram of a mass spectrum synthesis system according to one embodiment of the present invention;

[0050] Figure 9 This is the main structural diagram of the traditional mass spectrum synthesis method;

[0051] Figure 10 1 is a main structural block diagram of a mass spectrum synthesis system according to one embodiment of the present invention;

[0052] Figure 11 yes Figure 10 The main structural block diagram of the mass spectrum synthesis module;

[0053] Figure 12 yes Figure 11 The main structural block diagram of the mass spectrum correction submodule in;

[0054] Figure 13 yes Figure 12 The main structural block diagram of the reference mass spectrum generation unit in FIG.

[0055] Figure 14 yes Figure 12 The main structural block diagram of the offset calculation unit in . DETAILED DESCRIPTION

[0056] Some embodiments of the present invention are described below with reference to the accompanying drawings. Those skilled in the art should understand that these embodiments are only used to explain the technical principles of the present invention and are not intended to limit the scope of protection of the present invention.

[0057] In the description of the present invention, "module" and "processor" may include hardware, software, or a combination of both. A module may include hardware circuitry, various suitable sensors, communication ports, and memory. It may also include software components, such as program code, or a combination of software and hardware. A processor may be a central processing unit, a microprocessor, an image processor, a digital signal processor, or any other suitable processor. A processor has data and / or signal processing capabilities. A processor may be implemented in software, hardware, or a combination of both. Non-transitory computer-readable storage media include any suitable medium capable of storing program code, such as magnetic disks, hard disks, optical disks, flash memory, read-only memory, random access memory, and the like. The term "A and / or B" refers to all possible combinations of A and B, such as only A, only B, or both A and B. The terms "at least one of A or B" or "at least one of A and B" have similar meanings to "A and / or B" and may include only A, only B, or both A and B. The singular forms "one" and "the" may also include the plural forms.

[0058] See attached Figure 1, Figure 1 FIG. 1 is a flow chart showing the main steps of a method for synthesizing a mass spectrum according to an embodiment of the present invention. Figure 1 As shown, the mass spectrum synthesis method in the embodiment of the present invention mainly includes the following steps S101 to S103.

[0059] Step S101: obtaining a reference mass spectrum according to a plurality of mass spectra to be synthesized.

[0060] In this embodiment, a reference mass spectrum can be obtained based on multiple mass spectra to be synthesized.

[0061] In one embodiment, the mass spectrum to be synthesized can be a raw mass spectrum, where a raw mass spectrum refers to an unprocessed mass spectrum acquired by a mass spectrometer. The raw mass spectra acquired and output by the mass spectrometer can be stored in a device memory, and a certain number of consecutive raw mass spectra can be read from the device memory as the mass spectrum to be synthesized. For example, 800-1000 raw mass spectra can be read.

[0062] In one embodiment, the mass spectrum to be synthesized may also be a processed mass spectrum.

[0063] In one embodiment, the same sampling point of multiple mass spectra to be synthesized may be averaged or accumulated, and the averaged or accumulated value obtained may be used as the value of the corresponding sampling point of the reference mass spectrum to obtain a reference mass spectrum.

[0064] In one embodiment, the mass deviation of the center point of the mass spectrum peak of the reference mass spectrum may be the average value of the mass deviations of the mass spectrum to be synthesized.

[0065] Step S102: calibrating the plurality of mass spectra to be synthesized according to the reference mass spectra to obtain a plurality of calibrated mass spectra.

[0066] In this embodiment, the plurality of mass spectra to be synthesized may be corrected based on the reference mass spectra obtained in step S101 to obtain a plurality of corrected mass spectra.

[0067] In one embodiment, since the mass spectrum has a time jitter problem, the mass spectrum to be synthesized can be aligned with the reference mass spectrum to reduce the offset caused by the time jitter, thereby obtaining a corrected mass spectrum.

[0068] Step S103: obtaining a composite mass spectrum based on the multiple corrected mass spectra.

[0069] In this embodiment, a synthetic mass spectrum can be obtained based on the corrected mass spectrum.

[0070] In one embodiment, the average or cumulative value of the same sampling point of multiple calibrated mass spectra can be calculated and used as the value of the corresponding sampling point in the composite mass spectrum to obtain a composite mass spectrum. For example, hundreds or thousands of original mass spectra acquired by a time-of-flight mass spectrometer can be combined into a single composite mass spectrum to improve the sensitivity of the mass spectrum.

[0071] Based on the above steps S101 to S103, the embodiment of the present invention can first obtain a reference mass spectrum based on multiple mass spectra to be synthesized, then correct the mass spectrum to be synthesized based on the reference mass spectrum, and then synthesize the corrected mass spectrum to obtain a synthesized mass spectrum. Through the above configuration, the embodiment of the present invention can effectively solve the problem of decreased mass spectrum peak resolution caused by the traditional mass spectrum synthesis method, and can effectively improve the resolution and signal-to-noise ratio of the synthesized mass spectrum. And because the mass spectrum synthesis method of the embodiment of the present invention does not require peak detection, the embodiment of the present invention can be applied to the synthesis of various mass spectra and can be applied to the synthesis stage of the original mass spectrum.

[0072] Step S102 is further described below.

[0073] In one implementation of the embodiment of the present invention, step S102 may include the following steps S1021 and S1022:

[0074] Step S1021: For each mass spectrum to be synthesized, obtain a correlation sequence and an offset sequence between the mass spectrum to be synthesized and the reference mass spectrum.

[0075] In this embodiment, step S1021 may be further configured to perform the following steps:

[0076] The sampling points of the mass spectrum to be synthesized and the reference mass spectrum are taken as discrete sequences, and the correlation sequence and offset sequence between the mass spectrum to be synthesized and the reference mass spectrum are obtained according to the following formula (1):

[0077]

[0078] Where c(m) is the correlation sequence, x is the discrete sequence of the mass spectra to be synthesized, y is the discrete sequence of the reference mass spectra, m is the offset sequence, and maxlag is the offset threshold. is the correlation function between x and y.

[0079] The correlation function can be obtained according to the following formula (2):

[0080]

[0081] n represents the nth sampling point in the discrete sequence, N is the total number of sampling points in the discrete sequence, and the asterisk represents the complex conjugate.

[0082] In this embodiment, the offset range for calculating correlations can be determined based on an offset threshold. That is, only correlations and offset sequences within the range [-maxlag, maxlag] are output. The offset threshold can be determined based on the temporal jitter range of the mass spectrometer and is generally slightly larger than the maximum jitter range. Setting the offset threshold can limit the offset range, so that the mass spectrum to be synthesized moves only within a fixed range. This can avoid erroneous movement and save computational effort.

[0083] Step S1022: Correcting the mass spectra to be synthesized according to the correlation sequence and the offset sequence to obtain a plurality of corrected mass spectra.

[0084] In this embodiment, step S1022 may include the following steps S10221 and S10222:

[0085] Step S10221: Obtain the maximum correlation in the correlation sequence, and obtain the offset in the offset sequence corresponding to the maximum correlation.

[0086] In this embodiment, the maximum correlation in the correlation sequence may be used to obtain the offset in the offset sequence corresponding to the correlation.

[0087] In one embodiment, please refer to the attached Figure 7 , Figure 7 is a schematic diagram of a curve showing the relationship between the correlation and the offset according to an example of an embodiment of the present invention, wherein Figure 7 The horizontal axis is the offset, and the vertical axis is the correlation. Figure 9 As shown, the offset sequence can be set to between -20 and 20, the sampling interval is 1, and the maximum correlation is shown when the correlation is around 0.7.

[0088] Step S10222: Correct the mass spectrum to be synthesized according to the maximum correlation and the offset.

[0089] In this embodiment, the mass spectrum to be synthesized may be corrected according to the obtained maximum correlation and the offset corresponding to the maximum correlation.

[0090] In one embodiment, step S10222 may further include step S102221 and step S102223:

[0091] Step S102221: Determine whether the maximum correlation is greater than a preset correlation threshold; if so, jump to step S102222; if not, jump to step S102223.

[0092] Step S102222: Obtain a corrected mass spectrum according to the offset.

[0093] Step S102223: directly use the mass spectrum to be synthesized as the corrected mass spectrum.

[0094] In this embodiment, the maximum correlation between each mass spectrum to be synthesized and the reference mass spectrum can be compared with a correlation threshold. When the maximum correlation is greater than the correlation threshold, a corrected mass spectrum can be obtained based on the offset. When the maximum correlation is less than or equal to the correlation threshold, the mass spectrum to be synthesized can be directly used as the corrected mass spectrum. The correlation threshold is set to avoid the problem of misalignment of low-quality mass spectra to be synthesized, which may lead to distortion of the mass spectrum peaks in the synthesized mass spectrum.

[0095] In one implementation, the correlation threshold may be obtained based on an empirical value, for example, the correlation threshold may be selected between 0.4 and 0.6.

[0096] In one embodiment, the synthesized mass spectrum can be shifted in the opposite direction of the mass spectrum to be synthesized according to the offset to obtain a corrected mass spectrum. For example, if the offset is 2, the mass spectrum to be synthesized can be shifted along the horizontal axis by -2 to obtain a corrected mass spectrum.

[0097] In one embodiment, the data index of the mass spectrum to be synthesized can be shifted in the opposite direction according to the offset to obtain a corrected mass spectrum. For example, if the offset is 2, the data index of the mass spectrum to be synthesized can be shifted by -2. For example, if the original data index is 0, it becomes -2 after the shift, and if the original data index is 2, it becomes 0 after the shift, to obtain the corrected mass spectrum.

[0098] In one embodiment, after the mass spectrum is shifted according to the offset, redundant sampling points at both ends can be directly discarded, and missing sampling points can be directly padded with zeros.

[0099] In one embodiment, after synthesizing multiple original mass spectra collected by the mass spectrometer to obtain a synthesized mass spectrum, the synthesized mass spectrum can be stored in a hard disk. After all the original mass spectra are synthesized, the multiple synthesized mass spectra can be used as mass spectra to be synthesized, and continue to be synthesized according to the method of steps S101 to S103 to obtain a synthesized mass spectrum of the entire target hole of the mass spectrometer.

[0100] Please refer to the attached Figure 4 To the attached Figure 6 , Figure 4 3 is a schematic diagram showing a comparison between heat maps of a plurality of corrected mass spectra obtained by the mass spectrum synthesis method according to an embodiment of the present invention and heat maps of a plurality of original mass spectra. Figure 4The left side of the middle figure is a heat map of multiple original mass spectra, and the right side is a heat map of multiple corrected mass spectra obtained from the multiple original mass spectra according to an embodiment of the present invention; Figure 4 The horizontal axis is the mass, the vertical axis is the spectrum number, and the brightness is the peak intensity of the mass spectrum peak; Figure 5 1 is a schematic diagram comparing a synthetic mass spectrum obtained by a method for synthesizing a mass spectrum according to an example of an embodiment of the present invention and a synthetic mass spectrum obtained by a traditional method; Figure 6 1 is a schematic diagram comparing a synthetic mass spectrum obtained by a method for synthesizing a mass spectrum according to another example of an embodiment of the present invention and a synthetic mass spectrum obtained by a traditional method; Figure 5 and Figure 6 The horizontal axis is mass (Daltons) and the vertical axis is peak height (voltage). Figure 4 As shown in FIG. 1 , the mass spectra obtained after correction according to the embodiment of the present invention are aligned in quality and have a good alignment effect, which is convenient for subsequent synthesis processing. Figure 5 and Figure 6 As shown, the synthetic mass spectrum obtained according to the embodiment of the present invention can effectively improve the resolution and signal-to-noise ratio of the mass spectrum. Figure 5 The synthetic mass spectrum obtained by the synthesis method of the mass spectrum of the embodiment of the present invention Figure 1 Synthetic mass spectra obtained with traditional methods Figure 2 Compared with the previous generation, the resolution is improved by 27% and the signal-to-noise ratio is improved by 5%. Figure 6 The synthetic mass spectrum obtained by the synthesis method of the mass spectrum of the embodiment of the present invention Figure 1 Synthetic mass spectra obtained with traditional methods Figure 2 Compared with , the resolution is improved by 5% and the signal-to-noise ratio is improved by 2%. Figure 5 Examples and Figure 6 The examples use the same mass spectrum synthesis method, but due to different samples, the performance improvement of the obtained synthetic mass spectra is different. Figure 5 The spatial distribution of samples in the image is quite different, so the performance of the synthetic mass spectrum is greatly improved.

[0101] In one embodiment, please refer to the attached Figure 2 , Figure 2 FIG. 1 is a flow chart showing the main steps of a method for synthesizing a mass spectrum according to an embodiment of the present invention. Figure 2 As shown, the method for synthesizing a mass spectrum may include the following steps S201 to S204:

[0102] Step S201: Read several original mass spectra.

[0103] In this embodiment, a plurality of consecutive original mass spectra collected by the mass spectrometer may be read first.

[0104] Step S202: Correcting the original mass spectrum.

[0105] In this embodiment, please refer to the attached Figure 3 , Figure 3 yes Figure 2 Schematic diagram of the main steps of step S202. Figure 3 As shown, step S202 may be further followed by steps S2021 to S2025:

[0106] Step S2021: Obtain a reference mass spectrum using an averaging method.

[0107] In this embodiment, the method described in step S2021 is similar to the method described in step S101 and will not be repeated here for simplicity.

[0108] Step S2022: Calculate the correlation sequence and offset sequence between each original mass spectrum and the reference mass spectrum.

[0109] In this embodiment, the method described in step S2022 is similar to the method described in step S1021 and will not be repeated here for simplicity of description.

[0110] Step S2023: Obtain the maximum correlation and determine the offset.

[0111] In this embodiment, the method described in step S2023 is similar to the method described in step S10221 and will not be repeated here for simplicity of description.

[0112] Step S2024: Determine whether the maximum correlation is greater than the correlation threshold; if so, jump to step S2025; if not, end.

[0113] In this embodiment, the method described in step S2024 is similar to the method described in step S102221, and for the sake of simplicity, it will not be repeated here.

[0114] Step S2025: The original mass spectrum is moved on the time axis or the mass axis according to the offset to correct the offset.

[0115] In this embodiment, the method described in step S2025 is similar to the method described in step S102222, and for the sake of simplicity, it will not be repeated here.

[0116] Step S203: Obtain a composite mass spectrum using an averaging or accumulation method.

[0117] In this embodiment, the method described in step S203 is similar to the method described in step S103 and will not be repeated here for simplicity of description.

[0118] Step S204: Determine whether all original mass spectra have been processed; if so, end; if not, jump to step S201.

[0119] In this embodiment, it can be determined whether all original mass spectra have been processed. If not, the process jumps to step S201 to continue synthesizing the original mass spectra.

[0120] It should be pointed out that although the various steps in the above embodiments are described in a specific order, those skilled in the art will understand that in order to achieve the effects of the present invention, different steps do not have to be performed in such an order. They can be performed simultaneously (in parallel) or in other orders. These changes are within the scope of protection of the present invention.

[0121] Furthermore, the present invention also provides a mass spectrum synthesis system.

[0122] See attached Figure 8 , Figure 8 FIG. 1 is a main structural block diagram of a mass spectrum synthesis system according to an embodiment of the present invention. Figure 8 As shown, the mass spectrum synthesis system in an embodiment of the present invention may include a reference mass spectrum acquisition module, a mass spectrum correction module, and a mass spectrum synthesis module. In this embodiment, the reference mass spectrum acquisition module can be configured to acquire a reference mass spectrum based on multiple mass spectra to be synthesized. The mass spectrum correction module can be configured to correct the multiple mass spectra to be synthesized based on the reference mass spectrum to obtain multiple corrected mass spectra. The mass spectrum synthesis module can be configured to acquire a synthesized mass spectrum based on the multiple corrected mass spectra.

[0123] In one embodiment, please refer to the attached Figure 10 , Figure 10 FIG. 1 is a main structural block diagram of a mass spectrum synthesis system according to an embodiment of the present invention. Figure 10 As shown, the mass spectrum synthesis system may include a mass spectrum synthesis module. In this embodiment, the mass spectrum synthesis module can synthesize the original mass spectra into a synthesized mass spectrum.

[0124] Please continue to refer to the attached Figure 11 To the attached Figure 14 , Figure 11 yes Figure 10 The main structural block diagram of the mass spectrum synthesis module; Figure 12 yes Figure 11 The main structural block diagram of the mass spectrum correction submodule in; Figure 13 yes Figure 12 The main structural block diagram of the reference mass spectrum generation unit in FIG. Figure 14 yes Figure 12 The main structural block diagram of the offset calculation unit in FIG. Figure 11 As shown, the mass spectrum synthesis module can include a mass spectrum correction submodule and an averaging / accumulation submodule. In this embodiment, the original mass spectrum is input into the mass spectrum correction submodule to obtain a corrected mass spectrum. The corrected mass spectrum is input into the averaging / accumulation submodule to obtain a synthesized mass spectrum.

[0125] like Figure 12 As shown, the mass spectrum correction submodule may include a reference mass spectrum generation unit, an offset calculation unit, and a mass spectrum correction unit. In this embodiment, the original mass spectrum is input into the reference mass spectrum generation unit to obtain a reference mass spectrum; the reference mass spectrum and the original mass spectrum are input into the offset calculation unit to obtain the maximum correlation and offset of the original mass spectrum; and the maximum correlation and offset are input into the mass spectrum correction unit to obtain a corrected mass spectrum.

[0126] like Figure 13 As shown, the reference mass spectrum generating unit may include an averaging / accumulation subunit. The original mass spectrum is input into the averaging / accumulation subunit to obtain the reference mass spectrum.

[0127] like Figure 14 As shown, the offset calculation unit may include a correlation calculation subunit and a maximum detection subunit. The original mass spectrum and the reference mass spectrum are input into the correlation calculation subunit to obtain a correlation and offset sequence between the original mass spectrum and the reference mass spectrum. The correlation and offset sequence are input into the maximum detection subunit to obtain the maximum correlation and corresponding offset between the original mass spectrum and the reference mass spectrum.

[0128] The mass spectrum synthesis method in the prior art can be found in the attached Figure 9 , Figure 9 This is the main structural diagram of the traditional mass spectrum synthesis method. Figure 9 As shown, compared with the traditional mass spectrum synthesis method, the embodiment of the present invention adds a mass spectrum correction submodule, which can improve the resolution and signal-to-noise ratio of the synthesized mass spectrum.

[0129] The synthesis system of the mass spectrum is used to perform Figures 1 to 3 The embodiment of the method for synthesizing a mass spectrum shown in the figure has similar technical principles, technical problems solved and technical effects produced. Those skilled in the art can clearly understand that for the convenience and brevity of description, the specific working process and related instructions of the mass spectrum synthesis system can refer to the contents described in the embodiment of the method for synthesizing a mass spectrum, and will not be repeated here.

[0130] It will be understood by those skilled in the art that all or part of the processes in the method for implementing the above embodiment of the present invention may also be completed by instructing the relevant hardware through a computer program. The computer program may be stored in a computer-readable storage medium. When the computer program is executed by a processor, it may implement the steps of each of the above method embodiments. The computer program includes computer program code, which may be in source code form, object code form, executable file, or some intermediate form. The computer-readable storage medium may include: any entity or device, medium, USB flash drive, mobile hard disk, magnetic disk, optical disk, computer memory, read-only memory, random access memory, electric carrier signal, telecommunication signal, and software distribution medium, etc., which can carry the computer program code.

[0131] Furthermore, the present invention also provides a control device. In one embodiment of the control device according to the present invention, the control device includes a processor and a storage device. The storage device can be configured to store a program for executing the mass spectrum synthesis method of the above-mentioned method embodiment, and the processor can be configured to execute the program in the storage device, which includes but is not limited to a program for executing the mass spectrum synthesis method of the above-mentioned method embodiment. For ease of explanation, only the parts related to the embodiment of the present invention are shown. For specific technical details not disclosed, please refer to the method section of the embodiment of the present invention. The control device can be a control device device formed by various electronic devices.

[0132] Furthermore, the present invention also provides a computer-readable storage medium. In a computer-readable storage medium embodiment according to the present invention, the computer-readable storage medium can be configured to store a program for performing the method for synthesizing a mass spectrum of the above-mentioned method embodiment, and the program can be loaded and run by a processor to implement the method for synthesizing the above-mentioned mass spectrum. For ease of explanation, only the parts related to the embodiment of the present invention are shown. For specific technical details not disclosed, please refer to the method part of the embodiment of the present invention. The computer-readable storage medium can be a storage device formed by various electronic devices. Optionally, the computer-readable storage medium in the embodiment of the present invention is a non-transitory computer-readable storage medium.

[0133] Furthermore, it should be understood that since the configuration of each module is merely for the purpose of illustrating the functional units of the apparatus of the present invention, the physical devices corresponding to these modules may be the processor itself, or a portion of the software in the processor, a portion of the hardware, or a combination of software and hardware. Therefore, the number of modules in the figure is merely illustrative.

[0134] Those skilled in the art will appreciate that the various modules in the device can be adaptively split or merged. Such splitting or merging of specific modules does not cause the technical solution to deviate from the principles of the present invention. Therefore, the technical solutions after splitting or merging will fall within the scope of protection of the present invention.

[0135] Thus far, the technical solutions of the present invention have been described in conjunction with the preferred embodiments shown in the accompanying drawings. However, it will be readily understood by those skilled in the art that the scope of protection of the present invention is obviously not limited to these specific embodiments. Without departing from the principles of the present invention, those skilled in the art may make equivalent changes or substitutions to the relevant technical features, and the technical solutions after such changes or substitutions will fall within the scope of protection of the present invention.

Claims

1. A method for synthesizing a mass spectrum, characterized in that: The method comprises: Obtaining a reference mass spectrum according to a plurality of mass spectra to be synthesized; For each mass spectrum to be synthesized, obtaining a correlation sequence and an offset sequence between the mass spectrum to be synthesized and the reference mass spectrum; Correcting the mass spectra to be synthesized according to the correlation sequence and the offset sequence to obtain a plurality of corrected mass spectra; obtaining a composite mass spectrum according to the multiple corrected mass spectra; The obtaining of a correlation sequence and an offset sequence between the mass spectrum to be synthesized and the reference mass spectrum includes: The sampling points of the mass spectrum to be synthesized and the reference mass spectrum are used as discrete sequences, and the correlation sequence and offset sequence between the mass spectrum to be synthesized and the reference mass spectrum are obtained according to the following formula: Where c(m) is the correlation sequence, x is the discrete sequence of the mass spectra to be synthesized, y is the discrete sequence of the reference mass spectra, m is the offset sequence, and maxlag is the offset threshold. is the correlation function between x and y, and the correlation function is obtained according to the following formula: n represents the nth sampling point in the discrete sequence, N is the total number of sampling points in the discrete sequence, and the asterisk represents the complex conjugate.

2. The method for synthesizing a mass spectrum according to claim 1, wherein The step of correcting the mass spectrum to be synthesized according to the correlation sequence and the offset sequence includes: Obtaining a maximum correlation in the correlation sequence, and obtaining an offset in an offset sequence corresponding to the maximum correlation; The mass spectrum to be synthesized is corrected according to the maximum correlation and the offset.

3. The method for synthesizing a mass spectrum according to claim 2, wherein: The correcting the mass spectrum to be synthesized according to the maximum correlation and the offset includes: Determining whether the maximum correlation is greater than a preset correlation threshold; If yes, obtaining a corrected mass spectrum according to the offset; If not, the mass spectrum to be synthesized is directly used as the calibrated mass spectrum.

4. The method for synthesizing a mass spectrum according to claim 3, wherein: The step of obtaining a corrected mass spectrum according to the offset comprises: According to the offset, the mass spectrum to be synthesized is moved in the opposite direction to obtain a corrected mass spectrum; or According to the offset, the data index of the mass spectrum to be synthesized is moved in the opposite direction to obtain a corrected mass spectrum.

5. The method for synthesizing a mass spectrum according to any one of claims 1 to 4, characterized in that: The step of obtaining a reference mass spectrum according to the plurality of mass spectra to be synthesized includes: Obtaining an average value or cumulative value of a same sampling point of the plurality of mass spectra to be synthesized as the value of the corresponding sampling point of the reference mass spectrum to obtain the reference mass spectrum; and / or, The step of obtaining a synthetic mass spectrum based on the plurality of corrected mass spectra includes: The average value or cumulative value of the same sampling point of the multiple corrected mass spectra is obtained as the value of the corresponding sampling point of the synthetic mass spectrum to obtain the synthetic mass spectrum.

6. A mass spectrum synthesis system, characterized in that: The system comprises: a reference mass spectrum acquisition module, configured to acquire a reference mass spectrum based on a plurality of mass spectra to be synthesized; a mass spectrum correction module configured to obtain, for each mass spectrum to be synthesized, a correlation sequence and an offset sequence between the mass spectrum to be synthesized and the reference mass spectrum; and correct the mass spectrum to be synthesized based on the correlation sequence and the offset sequence to obtain a plurality of corrected mass spectra; a mass spectrum synthesis module, configured to obtain a synthesized mass spectrum based on the multiple corrected mass spectra; The obtaining of a correlation sequence and an offset sequence between the mass spectrum to be synthesized and the reference mass spectrum includes: The sampling points of the mass spectrum to be synthesized and the reference mass spectrum are used as discrete sequences, and the correlation sequence and offset sequence between the mass spectrum to be synthesized and the reference mass spectrum are obtained according to the following formula: Where c(m) is the correlation sequence, x is the discrete sequence of the mass spectra to be synthesized, y is the discrete sequence of the reference mass spectra, m is the offset sequence, and maxlag is the offset threshold. is the correlation function between x and y, and the correlation function is obtained according to the following formula: n represents the nth sampling point in the discrete sequence, N is the total number of sampling points in the discrete sequence, and the asterisk represents the complex conjugate.

7. A control device comprising a processor and a storage device, wherein the storage device is suitable for storing a plurality of program codes, characterized in that: The program code is suitable for being loaded and executed by the processor to perform the mass spectrum synthesis method according to any one of claims 1 to 5.

8. A computer-readable storage medium storing a plurality of program codes, characterized in that: The program code is suitable for being loaded and run by a processor to execute the mass spectrum synthesis method according to any one of claims 1 to 5.

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